Results for:
Species: Pediococcus damnosus

Benzaldehyde

Mass-Spectra

Compound Details

Synonymous names
benzaldehyde
100-52-7
Benzoic aldehyde
Phenylmethanal
Benzenecarboxaldehyde
Benzenecarbonal
Benzenemethylal
Benzaldehyde FFC
Benzene carbaldehyde
Benzene carboxaldehyde
benzanoaldehyde
Benzylaldehyde
Benzoyl hydride
NCI-C56133
Benzoic acid aldehyde
FEMA No. 2127
Caswell No. 076
Phenylformaldehyde
Benzaldehyde (natural)
NSC 7917
Benzadehyde
Benzyaldehyde
CCRIS 2376
HSDB 388
NSC-7917
EINECS 202-860-4
UNII-TA269SD04T
Benzaldehyde-carbonyl-13C
Benzaldehyde [NF]
EPA Pesticide Chemical Code 008601
Benzaldehyde-formyl-d
TA269SD04T
Benzaldehyde-alpha-d1
DTXSID8039241
CHEBI:17169
AI3-09931
MFCD00003299
8013-76-1
Benzaldehyde, methyl-
CHEMBL15972
DTXCID90134
NSC7917
EC 202-860-4
Phenylmethanal benzenecarboxaldehyde
Benzaldehyde (NF)
NCGC00091819-01
NCGC00091819-02
BENZALDEHYDE (II)
BENZALDEHYDE [II]
BENZALDEHYDE (MART.)
BENZALDEHYDE [MART.]
benzaldehyd
Benzaldhyde
BENZALDEHYDE (USP IMPURITY)
BENZALDEHYDE [USP IMPURITY]
BDBM50139371
CAS-100-52-7
FENTANYL IMPURITY E (EP IMPURITY)
FENTANYL IMPURITY E [EP IMPURITY]
TRIBENOSIDE IMPURITY C (EP IMPURITY)
TRIBENOSIDE IMPURITY C [EP IMPURITY]
BENZYL ALCOHOL IMPURITY A (EP IMPURITY)
BENZYL ALCOHOL IMPURITY A [EP IMPURITY]
FENTANYL CITRATE IMPURITY E (EP IMPURITY)
FENTANYL CITRATE IMPURITY E [EP IMPURITY]
AMFETAMINE SULFATE IMPURITY D (EP IMPURITY)
AMFETAMINE SULFATE IMPURITY D [EP IMPURITY]
UN1990
BENZALKONIUM CHLORIDE IMPURITY B (EP IMPURITY)
BENZALKONIUM CHLORIDE IMPURITY B [EP IMPURITY]
GLYCOPYRRONIUM BROMIDE IMPURITY F (EP IMPURITY)
GLYCOPYRRONIUM BROMIDE IMPURITY F [EP IMPURITY]
HYDROUS BENZOYL PEROXIDE IMPURITY A (EP IMPURITY)
HYDROUS BENZOYL PEROXIDE IMPURITY A [EP IMPURITY]
benzaidehyde
benzaldehvde
benzaldehye
benzaldeyde
BENZOYLL PEROXIDE HYDROUS IMPURITY A (EP IMPURITY)
BENZOYLL PEROXIDE HYDROUS IMPURITY A [EP IMPURITY]
C7H6O
phenyl-methanone
Benzene methylal
Aromatic aldehyde
Benzoylwasserstoff
(phenyl)methanone
benzenecarbaldehyde
Benzaldehyde,(S)
PhCHO
Benzene carcaboxaldehyde
2vj1
WLN: VHR
BENZALDEHYDE [MI]
SCHEMBL573
BENZALDEHYDE [FCC]
BENZALDEHYDE [FHFI]
BENZALDEHYDE [HSDB]
BENZALDEHYDE [INCI]
BENZALDEHYDE [VANDF]
ghl.PD_Mitscher_leg0.170
BENZALDEHYDE [USP-RS]
Benzaldehyde, AR, >=99%
Benzaldehyde, LR, >=99%
BIDD:ER0249
BDBM60953
Benzaldehyde, analytical standard
Ald3-H_000012
Benzaldehyde, >=98%, FG, FCC
Ald3.1-H_000160
Ald3.1-H_000479
Ald3.1-H_000798
Tox21_113069
Tox21_113244
Tox21_200634
s5574
STL194067
Benzaldehyde, for synthesis, 95.0%
AKOS000119172
Benzaldehyde [UN1990] [Class 9]
CCG-266041
MCULE-7744113682
NA 1989
Benzaldehyde, purum, >=98.0% (GC)
Benzaldehyde, ReagentPlus(R), >=99%
NCGC00091819-03
NCGC00258188-01
PS-11959
Benzaldehyde, natural, >=98%, FCC, FG
DB-023673
B2379
Benzaldehyde, SAJ special grade, >=98.0%
NS00008510
Benzaldehyde, Vetec(TM) reagent grade, 98%
Benzaldehyde 1000 microg/mL in Dichloromethane
Benzaldehyde 2000 microg/mL in Dichloromethane
Benzaldehyde, puriss. p.a., >=99.0% (GC)
C00193
C00261
D02314
A800226
Q372524
SR-01000944375
Benzaldehyde, purified by redistillation, >=99.5%
SR-01000944375-1
F1294-0144
Flavor and Extract Manufacturers' Association No. 2127
InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6
Benzaldehyde, European Pharmacopoeia (EP) Reference Standard
Benzaldehyde, United States Pharmacopeia (USP) Reference Standard
Benzaldehyde, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC namebenzaldehyde
SMILESC1=CC=C(C=C1)C=O
InchiInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
FormulaC7H6O
PubChem ID240
Molweight106.12
LogP1.5
Atoms8
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aldehydes aromatic compounds aromatic aldehydes benzaldehydes
CHEBI-ID17169
Supernatural-IDSN0135798

mVOC Specific Details

Boiling Point
DegreeReference
178.7 °C peer reviewed
Volatilization
The Henry's Law constant for benzaldehyde is 2.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that benzaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 1.5 days (SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 14 days(SRC). Benzaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.27 mm Hg at 25 deg C(3).
Literature: (1) Betterton EA, Hoffmann MR; Environ Sci Technol 22: 1415-8 (1988) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Ambrose D et al; J Chem Therm 7: 1143-57 (1975)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of benzaldehyde can be estimated to be 11(SRC). According to a classification scheme(2), this estimated Koc value suggests that benzaldehyde is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 30, 2016: http://www2.epa.gov/tsca-screening-tools/ (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.27 mm Hg at 25 deg CAmbrose D et al; J Chem Therm 7: 1143-57 (1975)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAAhmed et al. 2023
ProkaryotaEscherichia ColiNANAHewett et al. 2020
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaStreptococcus PneumoniaeNANAMellors et al. 2018
ProkaryotaStaphylococcus AureusNANAFilipiak et al. 2012
EukaryotaAgaricus EssetteiNARapior et al. 2002
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaEscherichia ColiNAKarami et al. 2017
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
ProkaryotaBacillus SubtilisNAGao et al. 2018
EukaryotaFusarium CulmorumNASchmidt et al. 2018
EukaryotaHypoxylon InvadensNADickschat et al. 2018
EukaryotaFusarium Acuminatumroots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticumSchenkel et al. 2018
EukaryotaFusarium Oxysporumroots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticumSchenkel et al. 2018
EukaryotaPolyporus TuberasterNAKawabe et al. 1994
ProkaryotaBacillus Subtilisantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaPseudomonas Fluorescensantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaBacillus Amyloliquefacienscommercial strainHeenan-Daly et al. 2021
ProkaryotaBacillus Toyonensisstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaSerratia Myotisisolate from Irish potato soilsHeenan-Daly et al. 2021
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaPaenibacillus Polymyxaantifungal effects against Rhizopus stoloniferisolated from an ancient tree Cryptomeria fortune and deposited in China General Microbiological Culture Collection Center (CGMCC No. 15733)Wu et al. 2020
ProkaryotaStenotrophomonas Maltophiliaantifungal activity against Colletotrichum nymphaeaeisolated from the healthy strawberry leaf in Kamyaran, Kurdistan provinceAlijani et al. 2020
ProkaryotaBacillus Velezensisinhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 101NACalvo et al. 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaErwinia Amylovoraenhances Arabidopsis thaliana shoot and root growthbacterial collection of the LabParmagnani et al. 2023
ProkaryotaLactobacillus Plantarumn/aNASchulz and Dickschat 2007
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
ProkaryotaBacillus Sp.Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaStenotrophomonas MaltophiliaInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaAlcaligenes FaecalisInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaArthrobacter NitroguajacolicusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaLysobacter GummosusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaSporosarcina GinsengisoliInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.NAZou et al. 2007
ProkaryotaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
ProkaryotaOctadecabacter Sp.n/aNADickschat et al. 2005_3
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Panniferumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaBjerkandera Adustan/aNALapadatescu et al. 2000
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
EukaryotaAscocoryne Sarcoidesn/aNAMallette et al.  2012
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
ProkaryotaBurkholderia Sp.bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
ProkaryotaPaenibacillus Sp.bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
ProkaryotaBacillus AmyloliquefaciensAgriculture University of Nanjing, ChinaTahir et al. 2017
ProkaryotaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
ProkaryotaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
EukaryotaPleurotus OstreatusNABeltran-Garcia et al. 1997
EukaryotaFomes FomentariusNAFäldt et al. 1999
EukaryotaPenicillium Sp.NATakeuchi et al. 2012
EukaryotaFusarium Sp.NATakeuchi et al. 2012
EukaryotaBotrytis Sp.NAKikuchi et al. 1983
EukaryotaAspergillus Sp.NATakeuchi et al. 2012
ProkaryotaThermomonospora FuscanasoilWilkins 1996
ProkaryotaPseudomonas Fluorescenspromotes volatile oil accumulation, activating plant defensefrom geo-authentic Atractylodes lanceaZhou et al. 2016
ProkaryotaPseudomonas Veroniinarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Syringaenaphyllosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Jesseniinaphyllosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaLactobacillus HelveticusnayoghurtPogačić et al. 2016
ProkaryotaPedobacter Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaChryseobacterium Sp.nanaTyc et al. 2015
ProkaryotaTsukamurella Sp.nanaTyc et al. 2015
ProkaryotaJanthinobacterium Sp.nanaTyc et al. 2015
EukaryotaPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al. 2000
EukaryotaFomitopsis PinicolanaGermanyRösecke et al. 2000
EukaryotaTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al. 2000
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
ProkaryotaStreptococcus PneumoniaeclinicPreti et al. 2009
ProkaryotaHaemophilus InfluenzaeclinicPreti et al. 2009
ProkaryotaBranhamella CatarrhalisclinicPreti et al. 2009
EukaryotaBjerkandera AdustaNASpinnler at al. 1994
EukaryotaTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
EukaryotaTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
EukaryotaMetschnikowia FructicolaNANALjunggren et al. 2019
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaPseudomonas SegetisNANAToral et al. 2021
ProkaryotaBacillus VelezensisNANAToral et al. 2021
ProkaryotaPsychrobacillus VulpisNANAToral et al. 2021
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaSaccharomyces EubayanusNANAUrbina et al. 2020
EukaryotaMeyerozyma GuilliermondiiNANAZhao et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaccharomycopsis ViniNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
EukaryotaMeyerozyma GuilliermondiiXiong et al. 2023
EukaryotaLentinula EdodesGeng et al. 2024
ProkaryotaLactiplantibacillus PlantarumChen et al. 2023
ProkaryotaBacillus ThuringiensisKoilybayeva et al. 2023
ProkaryotaBacillus AcidiproducensKoilybayeva et al. 2023
ProkaryotaBacillus CereusKoilybayeva et al. 2023
ProkaryotaBacillus SafensisKoilybayeva et al. 2023
ProkaryotaLactobacillus PlantarumMa et al. 2023
ProkaryotaCitrobacter FreundiiTallon et al. 2023
ProkaryotaEnterobacter AgglomeransTallon et al. 2023
ProkaryotaEnterobacter CloacaeTallon et al. 2023
ProkaryotaKlebsiella OxytocaTallon et al. 2023
EukaryotaSaccharomyces CerevisiaePeng et al. 2023
ProkaryotaStaphylococcus AureusWang et al. 2023
ProkaryotaPediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiNBTD/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaStreptococcus PneumoniaeModified Lacks MediaSPME/GCxGC-MSno
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
EukaryotaAgaricus Essetteihydro-destillation, solvent extraction, GC-MSno
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaEscherichia ColiMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaBacillus SubtilisLuria-Bertani (LB) agarHS / SPME / GC-MSno
EukaryotaFusarium CulmorumKing`s B agarUPLC-MSno
EukaryotaHypoxylon InvadensYMG mediumCSLA-GCMSyes
EukaryotaFusarium AcuminatumMalt extractSPME, GC-MSyes
EukaryotaFusarium OxysporumMalt extractSPME, GC-MSyes
EukaryotaPolyporus TuberasterPGYGC-MSno
ProkaryotaBacillus SubtilisLB agarGC-MSno
ProkaryotaPseudomonas FluorescensLB agarGC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSyes
ProkaryotaBacillus AmyloliquefaciensTSB mediaSPME/GC-MSno
ProkaryotaBacillus ToyonensisTSB media, MR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaSerratia MyotisTSB mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaPaenibacillus PolymyxaLB agar and M49 (minimal) mediaSPME/GC-MSyes
ProkaryotaStenotrophomonas MaltophiliaNA mediaGC-MSno
ProkaryotaBacillus VelezensisMOLP mediaSPME/GC-MSyes
ProkaryotaStaphylococcus EpidermidisMHB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaErwinia AmylovoraSBSE/GC-MSno
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaBacillus Sp.n/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaAlcaligenes Faecalisn/an/ano
ProkaryotaArthrobacter Nitroguajacolicusn/an/ano
ProkaryotaLysobacter Gummosusn/an/ano
ProkaryotaSporosarcina Ginsengisolin/an/ano
ProkaryotaBacillus Simplexn/an/ano
ProkaryotaBacillus Subtilisn/an/ano
ProkaryotaBacillus Weihenstephanensisn/an/ano
ProkaryotaMicrobacterium Oxydansn/an/ano
ProkaryotaStreptomyces Lateritiusn/an/ano
ProkaryotaSerratia Marcescensn/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
ProkaryotaOctadecabacter Sp.n/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Melanosporumn/an/ano
EukaryotaBjerkandera AdustaMinimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.no
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
EukaryotaAscocoryne SarcoidesMinimal mediumPTR-MS and SPME GC-MSno
EukaryotaTrichoderma VirideMalt extractGC/MSno
ProkaryotaBurkholderia Sp.TSBAGC-Q-TOFno
ProkaryotaPaenibacillus Sp.TSBAGC-Q-TOFno
ProkaryotaBacillus AmyloliquefaciensLBSPME-GC-MSno
ProkaryotaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
ProkaryotaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
EukaryotaPleurotus Ostreatusno
EukaryotaFomes Fomentariusno
EukaryotaPenicillium Sp.no
EukaryotaFusarium Sp.no
EukaryotaBotrytis Sp.no
EukaryotaAspergillus Sp.no
ProkaryotaThermomonospora FuscaNutrient agar CM3GC/MSno
ProkaryotaPseudomonas FluorescensMS rooting agarGC/MS + comparison to NISTno
ProkaryotaPseudomonas VeroniiLB mediumGC/MSyes
ProkaryotaPseudomonas SyringaeLB mediumGC/MSyes
ProkaryotaPseudomonas JesseniiLB mediumGC/MSyes
ProkaryotaLactobacillus Helveticuscurd-based broth mediumGC/MSyes
ProkaryotaPedobacter Sp.sand containing artificial root exudatesGC/MSno
ProkaryotaChryseobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaTsukamurella Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaJanthinobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
EukaryotaPiptoporus BetulinusnaGC/MSno
EukaryotaFomitopsis PinicolanaGC/MSno
EukaryotaTrametes SuaveolensnaGC/MSno
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
ProkaryotaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaBranhamella CatarrhalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
EukaryotaBjerkandera Adustano
EukaryotaTuber MelanosporumNoneNoneyes
EukaryotaTuber IndicumNoneNoneyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Fructicolaliquid YPD mediumGC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaStaphylococcus EquorumSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Atrophaeustryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.Schaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.tryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPseudomonas SegetisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisMOLPHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
EukaryotaWickerhamomyces Anomalusmedium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)SPME with GC-MSno
EukaryotaWickerhamomyces Anomalussolid-state fermentation starter culture DaquSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
EukaryotaSaccharomyces Eubayanusbeer wortHS-SPME-GC-MSno
EukaryotaMeyerozyma Guilliermondiisynthetic grape juiceHS-SPMEno
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno
EukaryotaSaccharomycopsis Vinisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
EukaryotaMeyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
EukaryotaLentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
ProkaryotaBacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Acidiproducensbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaLactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno
ProkaryotaCitrobacter Freundiitryptone soya broth (TSB) mediaTenax/GC/MSno
ProkaryotaEnterobacter Agglomeranstryptone soya broth (TSB) mediaTenax/GC/MSno
ProkaryotaEnterobacter Cloacaetryptone soya broth (TSB) mediaTenax/GC/MSno
ProkaryotaKlebsiella Oxytocatryptone soya broth (TSB) mediaTenax/GC/MSno
EukaryotaSaccharomyces Cerevisiaesea buckthorn juiceHS-SPME-GC–MS/UHPLC–MSno
ProkaryotaStaphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno
ProkaryotaPediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


2-phenylpropan-2-ol

Mass-Spectra

Compound Details

Synonymous names
2-Phenyl-2-propanol
2-Phenylpropan-2-ol
617-94-7
Dimethylphenylcarbinol
1-Hydroxycumene
Dimethylphenylmethanol
2-PHENYLISOPROPANOL
alpha-Cumyl alcohol
alpha,alpha-Dimethylbenzyl alcohol
Phenyldimethylcarbinol
2-Propanol, 2-phenyl-
2-phenyl-propan-2-ol
Dimethyl phenyl carbinol
alpha,alpha-Dimethylbenzenemethanol
a,a-dimethylbenzyl alcohol
NSC 1261
Benzyl alcohol, alpha,alpha-dimethyl-
Benzenemethanol, alpha,alpha-dimethyl-
NSC 212537
.alpha.-Cumyl alcohol
Benzenemethanol, .alpha.,.alpha.-dimethyl-
MFCD00004456
.alpha.,.alpha.-Dimethylbenzyl alcohol
Benzyl alcohol, .alpha.,.alpha.-dimethyl-
JE030BGE05
DTXSID3027247
NSC-1261
NSC-212537
Benzyl alcohol,.alpha.-dimethyl-
Benzenemethanol,.alpha.-dimethyl-
2-phenylpropanol-2
HSDB 5718
EINECS 210-539-5
BRN 1905012
UNII-JE030BGE05
AI3-05532
dimethylphenyl carbinol
2-Phenylisopropyl alcohol
1-Methyl-1-phenylethanol
2-Hydroxy-2-phenylpropane
EC 210-539-5
4-06-00-03219 (Beilstein Handbook Reference)
SCHEMBL164244
2-Phenyl-2-propanol, 97%
DTXCID107247
CHEMBL3185495
alpha,alpha-dimethylbenzyl aldohol
NSC1261
(1-hydroxy-1-methylethyl)benzene
CHEBI:131607
2-PHENYLISOPROPANOL [HSDB]
AMY25731
STR08958
Tox21_200449
NSC212537
AKOS009158102
CS-W016526
HY-W015810
MCULE-1685813708
PB47644
PS-4036
.alpha.,.alpha.-Dimethylbenzenemethanol
NCGC00248623-01
NCGC00258003-01
CAS-617-94-7
SY021550
NS00010783
P0213
BENZENEMETHANOL, ALPHA, ALPHA, DIMETHYL
EN300-120905
P15346
A868634
W-105093
Q15726116
InChI=1/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H
Microorganism:

Yes

IUPAC name2-phenylpropan-2-ol
SMILESCC(C)(C1=CC=CC=C1)O
InchiInChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
FormulaC9H12O
PubChem ID12053
Molweight136.19
LogP1.8
Atoms10
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic alcohols alcohols aromatic compounds
CHEBI-ID131607
Supernatural-IDSN0022302

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-phenylisopropanol is estimated as 3.8X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 2-phenylisopropanol will be essentially nonvolatile from water surfaces(2,SRC). 2-Phenylisopropanol's vapor pressure, 0.047 mm Hg(3,SRC) indicates that volatilization from dry soil surfaces may occur. However, 2-phenylisopropanol's Henry's Law constant(1,SRC) indicates that volatilization from moist soil may not occur(SRC).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985)
Solubility
INSOL IN WATER; SOL IN ETHANOL, ETHER, BENZENE
Literature: Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 75th ed. Boca Raton, Fl: CRC Press Inc., 1994-1995., p. 3-52
Soil Adsorption
Using a structure estimation method based on molecular connectivity indexes(1), the Koc for 2-phenylisopropanol can be estimated to be about 36(SRC). The Koc of 2-phenylisopropanol can also be estimated to be approximately 274(SRC), using an estimated log Kow of 1.95(2,SRC) and a regression-derived equation(3,SRC). According to a recommended classification scheme(4), these estimated Koc values suggest that 2-phenylisopropanol has very high to medium mobility in soil(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 28: 459-65 (1992) (2) Meylan WM, Howard PH; J Pharm Sci 84: 83-92 (1995) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (4) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
Vapor pressure = 0.52 mm Hg at 37.8 deg CYaws CL; Handbook of Vapor Pressure Vol 3 - C8 to C28 Compounds. Houston, TX: Gulf Publishing Co pg 127 (1994)
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Aeruginosastimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaPseudomonas Sp.stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaBacillus Sp.stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaBrevibacillus Agristimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaAneurinibacillus Aneurinilyticusstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStreptomycetes Sp.n/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaStenotrophomonas MaltophiliaclinicPreti et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB mediaSPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaSPME/GC-MSno
ProkaryotaBacillus Sp.LB mediaSPME/GC-MSno
ProkaryotaBrevibacillus AgriLB mediaSPME/GC-MSno
ProkaryotaAneurinibacillus AneurinilyticusLB mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaStaphylococcus AureusLB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStaphylococcus EpidermidisLB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStreptomycetes Sp.n/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaStenotrophomonas MaltophiliaBlood agar/chocolate blood agaHS-SPME/GC-MS no


Phenylmethanol

Mass-Spectra

Compound Details

Synonymous names
benzyl alcohol
phenylmethanol
benzenemethanol
100-51-6
phenylcarbinol
benzylalcohol
Benzoyl alcohol
Benzenecarbinol
alpha-Toluenol
Phenylmethyl alcohol
Hydroxytoluene
(Hydroxymethyl)benzene
Phenolcarbinol
Benzal alcohol
benzylic alcohol
Alcool benzylique
Benzylicum
Methanol, phenyl-
Phenylcarbinolum
alpha-hydroxytoluene
Euxyl K 100
hydroxymethylbenzene
Bentalol
Ulesfia
Phenyl Methanol
Phenyl-Methanol
66072-40-0
BENZYL-ALCOHOL
Caswell No. 081F
alcoholum benzylicum
Benzyl alcohol (natural)
FEMA No. 2137
Benzylalkohol
Alcohol,benzyl
NCI-C06111
.alpha.-Hydroxytoluene
Alcool benzilico
Aromatic alcohol
Alcohol, Benzyl
Alcohol bencilico
.alpha.-Toluenol
Alcool benzilico [DCIT]
Itch-X
NSC 8044
HSDB 46
benzenmethanol
Benzalalcohol
Benzalcohol
CCRIS 2081
Aromatic primary alcohol
Alcoolbenzylique
Alcool benzylique [INN-French]
Benzyl alkohol
Alcohol bencilico [INN-Spanish]
Methanol benzene
Alcoholum benzylicum [INN-Latin]
UNII-LKG8494WBH
Alcohol benzylicus
NSC-8044
EINECS 202-859-9
BnOH
LKG8494WBH
EPA Pesticide Chemical Code 009502
BRN 0878307
Sunmorl BK 20
DTXSID5020152
CHEBI:17987
INS NO.1519
AI3-01680
INS-1519
MFCD00004599
Hydroxymethyl resin (100-200 mesh)
TOLUENE,ALPHA-HYDROXY
DTXCID70152
Benzyl alcohol (Benzenemethanol)
benzyl alcohol (ring-13c6)
E-1519
EC 202-859-9
4-06-00-02222 (Beilstein Handbook Reference)
185532-71-2
NCGC00091865-01
BENZYL-ALPHA,ALPHA-D2 ALCOHOL
BENZYL ALCOHOL (II)
BENZYL ALCOHOL [II]
MBN
BENZYL ALCOHOL (MART.)
BENZYL ALCOHOL [MART.]
Alcool benzylique (INN-French)
BENZYL ALCOHOL (USP-RS)
BENZYL ALCOHOL [USP-RS]
Alcohol bencilico (INN-Spanish)
Alcoholum benzylicum (INN-Latin)
BENZYL ALCOHOL (EP MONOGRAPH)
BENZYL ALCOHOL [EP MONOGRAPH]
phenylmethan-1-ol
CAS-100-51-6
Ulesfia (TN)
201740-95-6
Benzyl alcohol [USAN:INN:JAN]
enzylalcohol
Protocoxil
phenyl carbinol
benzene-methanol
Benzyl Alcohole
a-Hydroxytoluene
a-Toluenol
Alcohol benzilico
Benzyl alcohol [INN:JAN:NF]
Hydroxymethyl resin (200-400 mesh)
PhCH2OH
Bn-OH
SCHEMBL147
Benzyl alcohol, ACS grade
bmse000407
C6H5CH2OH
CHEMBL720
WLN: Q1R
BENZYL ALCOHOL [MI]
Benzyl alcohol (JP15/NF)
BENZYL ALCOHOL [FCC]
BENZYL ALCOHOL [INN]
BENZYL ALCOHOL [JAN]
BENZYL ALCOHOL [FHFI]
BENZYL ALCOHOL [HSDB]
BENZYL ALCOHOL [INCI]
BIDD:ER0248
ALCOHOL,BENZYL [VANDF]
BENZYL ALCOHOL [VANDF]
ZilactinEarly Relief Cold Sore
TB 13G
Benzyl alcohol, LR, >=99%
BENZYL ALCOHOL [WHO-DD]
BENZYL ALCOHOL [WHO-IP]
BDBM16418
NSC8044
Benzyl alcohol (JP17/NF/INN)
HMS3264B16
HMS3885F10
Pharmakon1600-01502555
Benzyl alcohol, analytical standard
Benzyl alcohol, AR, >=99.5%
HY-B0892
Benzyl alcohol, anhydrous, 99.8%
Tox21_111172
Tox21_202447
Tox21_300044
BBL011938
BENZYL ALCOHOL [ORANGE BOOK]
NSC760098
s4600
STL163453
Benzyl alcohol, >=99%, FCC, FG
AKOS000119907
Benzyl alcohol, natural, >=98%, FG
CCG-213843
DB06770
MCULE-6011707909
NSC-760098
USEPA/OPP Pesticide Code: 009502
NCGC00091865-02
NCGC00091865-03
NCGC00091865-04
NCGC00254154-01
NCGC00259996-01
ALCOHOL BENZYLICUS [WHO-IP LATIN]
Benzyl alcohol, ACS reagent, >=99.0%
Benzyl alcohol, ReagentPlus(R), >=99%
Benzyl alcohol, USP, 98.0-100.5%
B2378
Benzyl alcohol, tested according to Ph.Eur.
Benzylalcohol 100 microg/mL in Acetonitrile
E1519
NS00009775
Benzyl alcohol, p.a., ACS reagent, 99.0%
Benzyl alcohol, SAJ first grade, >=98.5%
EN300-20016
Benzyl alcohol, SAJ special grade, >=99.0%
Benzyl alcohol, Vetec(TM) reagent grade, 98%
C00556
C03485
D00077
D70182
Q52353
AB01563201_01
A800221
SR-01000872610
J-000153
SR-01000872610-3
BENZALKONIUM CHLORIDE IMPURITY A [EP IMPURITY]
F0001-0019
Z104476418
3762963D-6C2A-4BFF-AD94-3180E51BCA68
Benzyl alcohol, certified reference material, TraceCERT(R)
Benzyl alcohol, European Pharmacopoeia (EP) Reference Standard
Benzyl alcohol, puriss. p.a., ACS reagent, >=99.0% (GC)
Benzyl alcohol, United States Pharmacopeia (USP) Reference Standard
InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H
Benzyl alcohol, Pharmaceutical Secondary Standard; Certified Reference Material
Benzyl alcohol, puriss., meets analytical specification of Ph.??Eur., BP, NF, 99-100.5% (GC)
StratoSpheres(TM) PL-HMS (Hydroxymethylstyrene) resin, 50-100 mesh, extent of labeling: 2.0 mmol loading, 1 % cross-linked
Microorganism:

Yes

IUPAC namephenylmethanol
SMILESC1=CC=C(C=C1)CO
InchiInChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
FormulaC7H8O
PubChem ID244
Molweight108.14
LogP1.1
Atoms8
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic compounds aromatic alcohols alcohols benzenoids
CHEBI-ID17987
Supernatural-IDSN0420832

mVOC Specific Details

Boiling Point
DegreeReference
205.3 °C peer reviewed
Volatilization
The Henry's Law constant for benzyl alcohol is 3.37X10-7 atm cu m/mole(1). This Henry's Law constant indicates that benzyl alcohol is expected to be essentially nonvolatile from water and moist soil surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 113 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 825 days(SRC). Benzyl alcohol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzyl alcohol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 9.4X10-2 mm Hg(3).
Literature: (1) Abraham MH et al; J Pharm Sci 83: 1085-100 (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
Experimental Koc values for benzyl alcohol were <5 for three different soils; Apison (0.11% organic carbon), Fullerton (0.06% organic carbon), and Dormont (1.2% organic carbon)(1). An experimental Koc of 15 was determined for benzyl alcohol on a red-brown Australian soil (1.09% organic carbon)(2,3). A log Koc of 1.43 has also been reported(4). According to a classification scheme(5), these Koc values suggest that benzyl alcohol is expected to have very high mobility in soil.
Literature: (1) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986) (2) Briggs GG; Aust J Soil Res 19: 61-8 (1981) (3) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (4) Xu F et al; J Environ Qual 30: 1618-23 (2001) (5) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.094 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida AlbicansNANAFitzgerald et al. 2022
EukaryotaCandida ParapsilosisNANAFitzgerald et al. 2022
ProkaryotaEscherichia ColiNANAHewett et al. 2020
ProkaryotaEscherichia ColiNANADevaraj et al. 2018
ProkaryotaEscherichia ColiNANADixon et al. 2022
EukaryotaAgaricus EssetteiNARapior et al. 2002
EukaryotaPolyporus Tuberasterculture collection Takara Shuzo Food Research LaboratoriesKawabe et al. 1994
ProkaryotaBacillus Muralisantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaNovosphingobium Lindaniclasticumantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Subtilisantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Amyloliquefaciensantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Megateriumantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
EukaryotaChaetomium IndicumNAMoisan et al. 2021
ProkaryotaEscherichia ColiSwedish Institute for Communicable Disease Control (SMI), Stockholm, SwedenSousa et al. 2023
ProkaryotaBacillus Subtilispromote biomass production of Arabidopsis thalianarhizosphere of Haloxylon ammodendronHe et al. 2023
EukaryotaMetschnikowia Reukaufiiinhibitory and promoting effects on the growth of different microorganismsisolate from Aconitum piepunense, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaMyxobacterium Sp.n/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Sp.n/aNASchulz and Dickschat 2007
ProkaryotaCytophaga-Flavobacteria-Bacteroides Groupn/aNASchulz and Dickschat 2007
EukaryotaPhellinus Sp.n/aNAStotzky and Schenck 1976
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaChondromyces Crocatusn/aNASchulz et al. 2004
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
EukaryotaBjerkandera Adustan/aNALapadatescu et al. 2000
EukaryotaAscocoryne Sarcoidesn/aNAMallette et al.  2012
ProkaryotaPseudomonas Syringaenaphyllosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPropionibacterium Acidifaciens as a biomarker for a breath test for detection of cariesNAHertel et al. 2016
ProkaryotaXanthomonas Campestrisn/aNAWeise et al. 2012
ProkaryotaStreptococcus PneumoniaeclinicPreti et al. 2009
ProkaryotaBranhamella CatarrhalisclinicPreti et al. 2009
EukaryotaBjerkandera AdustaNASpinnler at al. 1994
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
ProkaryotaHaemophilus InfluenzaeclinicPreti et al. 2009
ProkaryotaBacillus Cereusn/aNABlom et al. 2011
ProkaryotaBurkholderia Andropogonisn/aNABlom et al. 2011
ProkaryotaCellulomonas Udan/aNABlom et al. 2011
ProkaryotaEscherichia Colin/aNABlom et al. 2011
ProkaryotaPseudomonas Chlororaphisn/aNABlom et al. 2011
ProkaryotaPseudomonas Fluorescensn/aNABlom et al. 2011
ProkaryotaPseudomonas Putidan/aNABlom et al. 2011
ProkaryotaSerratia Entomophilan/aNABlom et al. 2011
ProkaryotaSerratia Marcescensn/aNABlom et al. 2011
ProkaryotaSerratia Plymuthican/aNABlom et al. 2011
ProkaryotaSerratia Proteamaculansn/aNABlom et al. 2011
ProkaryotaBurkholderia Caribensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Caryophyllin/aNABlom et al. 2011
ProkaryotaBurkholderia Fungorumn/aNABlom et al. 2011
ProkaryotaBurkholderia Gladiolin/aNABlom et al. 2011
ProkaryotaBurkholderia Glumaen/aNABlom et al. 2011
ProkaryotaBurkholderia Graminisn/aNABlom et al. 2011
ProkaryotaBurkholderia Hospitan/aNABlom et al. 2011
ProkaryotaBurkholderia Kururiensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Phenaziniumn/aNABlom et al. 2011
ProkaryotaBurkholderia Phytofirmansn/aNABlom et al. 2011
ProkaryotaBurkholderia Pyrrocinian/aNABlom et al. 2011
ProkaryotaBurkholderia Saccharin/aNABlom et al. 2011
EukaryotaTuber BorchiiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
EukaryotaTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
EukaryotaTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
ProkaryotaSerratia Sp.NANAAlmeida et al. 2022
ProkaryotaEnterobacter Sp.NANAAlmeida et al. 2022
ProkaryotaEscherichia ColiNANAAlmeida et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
EukaryotaSaccharomycopsis ViniNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansYPDSPME/GC-MSno
EukaryotaCandida AlbicansTSBSPME/GC-MSno
EukaryotaCandida ParapsilosisYPDSPME/GC-MSno
EukaryotaCandida ParapsilosisTSBSPME/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaEscherichia ColiTSATD/GC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
EukaryotaAgaricus Essetteihydro-destillation, solvent extraction, GC-MSno
EukaryotaPolyporus TuberasterPGYGC-MSno
ProkaryotaBacillus MuralisNA mediaSPME/GC-MSno
ProkaryotaNovosphingobium LindaniclasticumNA mediaSPME/GC-MSno
ProkaryotaBacillus SubtilisNA mediaSPME/GC-MSno
ProkaryotaBacillus AmyloliquefaciensNA mediaSPME/GC-MSno
ProkaryotaBacillus MegateriumNA mediaSPME/GC-MSno
ProkaryotaPseudomonas Sp.LB media, DYGS mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
EukaryotaChaetomium Indicum1/5th PDA mediumGC-MSno
ProkaryotaEscherichia ColiLB media, rocket lysate, spinach lysateHS-SPME/GC-MSno
ProkaryotaBacillus Subtilis1/2 MS mediaSPME/GC-MSyes
EukaryotaMetschnikowia Reukaufiiartificial nectar mediaGC-MSno
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaMyxobacterium Sp.n/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaCytophaga-Flavobacteria-Bacteroides Groupn/an/ano
EukaryotaPhellinus Sp.n/an/ano
ProkaryotaChondromyces Crocatusn/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
ProkaryotaNannocystis Exedensn/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano
EukaryotaBjerkandera AdustaMinimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.no
EukaryotaAscocoryne SarcoidesMinimal mediumPTR-MS and SPME GC-MSno
ProkaryotaPseudomonas SyringaeLB mediumGC/MSyes
ProkaryotaPropionibacterium AcidifaciensBrain-Heart-Infusion agarTenax-trap/GC-MSno
ProkaryotaXanthomonas CampestrisNBIIClosed airflow-system/GC-MS and PTR-MSno
ProkaryotaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaBranhamella CatarrhalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
EukaryotaBjerkandera Adustano
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
ProkaryotaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaBacillus CereusLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia AndropogonisLB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaCellulomonas UdaLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaEscherichia ColiLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas ChlororaphisLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas FluorescensLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas PutidaLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia EntomophilaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia MarcescensMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia PlymuthicaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia ProteamaculansLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaribensisLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaryophylliLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia FungorumLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GladioliLB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlumaeLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GraminisLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia HospitaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia KururiensisMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhenaziniumLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhytofirmansLB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PyrrociniaLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia SacchariLB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
EukaryotaTuber BorchiiNoneNoneyes
EukaryotaTuber MelanosporumNoneNoneyes
EukaryotaTuber IndicumNoneNoneyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
ProkaryotaSerratia Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaEnterobacter Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaEscherichia ColiLB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
EukaryotaSaccharomycopsis Vinisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno


2-phenylethanol

Mass-Spectra

Compound Details

Synonymous names
2-PHENYLETHANOL
Phenethyl alcohol
Phenylethyl alcohol
60-12-8
Benzeneethanol
Phenylethanol
Benzyl carbinol
Phenethanol
2-Phenylethyl alcohol
2-PHENYL-ETHANOL
beta-Phenylethanol
2-Phenethyl alcohol
Benzylmethanol
2-Phenylethan-1-Ol
Benzylcarbinol
Methanol, benzyl-
2-Hydroxyethylbenzene
1-Phenyl-2-ethanol
Ethanol, 2-phenyl-
FEMA No. 2858
2-PEA
Benzenethanol
Phenethylalcohol
Phenyl ethyl alcohol
beta-PEA
beta-Phenylethyl alcohol
beta-Hydroxyethylbenzene
Caswell No. 655C
beta-Fenylethanol
FEMA Number 2858
1321-27-3
beta-Fenethylalkohol
Phenethyl alcohol (natural)
beta-Phenethyl alcohol
HSDB 5002
2-Phenethanol
.beta.-Hydroxyethylbenzene
.beta.-Phenylethyl alcohol
Hydroxyethylbenzene
EINECS 200-456-2
UNII-ML9LGA7468
MFCD00002886
PhenethylAlcohol-d5
EPA Pesticide Chemical Code 001503
NSC 406252
NSC-406252
BRN 1905732
.beta.-Phenylethanol
ML9LGA7468
.beta.-PEA
DTXSID9026342
CHEBI:49000
AI3-00744
(2-Hydroxyethyl)benzene
.beta.-Phenethyl alcohol
Phenylethyl alcohol [USP]
.beta.-(hydroxyethyl)benzene
DTXCID206342
EC 200-456-2
4-06-00-03067 (Beilstein Handbook Reference)
NSC406252
NCGC00166215-02
Phenylethyl alcohol (USP)
Ethanol, phenyl-
PHENYLETHYL ALCOHOL (II)
PHENYLETHYL ALCOHOL [II]
PHENETHYL ALCOHOL (MART.)
PHENETHYL ALCOHOL [MART.]
Phenyl Ethanol(Natural)
2 Phenylethanol
PHENYLETHYL ALCOHOL (USP-RS)
PHENYLETHYL ALCOHOL [USP-RS]
beta-Fenylethanol [Czech]
2-phenyl ethanol
Carbinol, Benzyl
beta Phenylethanol
CAS-60-12-8
Alcohol, Phenethyl
beta-Fenethylalkohol [Czech]
PEL
SMR000059156
PHENYLETHYL ALCOHOL (USP MONOGRAPH)
PHENYLETHYL ALCOHOL [USP MONOGRAPH]
Alcohol, Phenylethyl
benzene-ethanol
Mellol
phenyl-ethanol
Benzyl-Methanol
2-PhenyIethanol
phenylethyl-alcohol
.beta.-Phenethanol
HY1
.beta.-Fenylethanol
b-Hydroxyethylbenzene
Benzyl ethyl alcohol
2-phenyl-1-ethanol
Benzeneethanol, 9CI
2-phenylethane-1-ol
betaphenylethyl alcohol
.beta.-Fenethylalkohol
2-Phenylethanol, USP
METHANOL, BENZYL
A-PEA
beta -hydroxyethylbenzene
2-Phenylethanol, 99%
.beta.-P.E.A.
(BETA-PEA)
Phenylethyl alcohol, USAN
bmse000659
Phenylethyl, beta- alcohol
2-(2-Hydroxyethyl)benzene
SCHEMBL1838
WLN: Q2R
MLS001066349
MLS001336026
FEMA NUMBER 2858.
PHENETHYL ALCOHOL [MI]
Phenethyl alcohol, 8CI, BAN
CHEMBL448500
beta-(HYDROXYETHYL)BENZENE
PHENETHYL ALCOHOL [FCC]
PHENYLETHYL, B- ALCOHOL
PHENETHYL ALCOHOL [INCI]
BDBM85807
FEMA 2858
HMS2093H05
HMS2233H06
HMS3374P04
Pharmakon1600-01505398
PHENYLETHYL ALCOHOL [FHFI]
PHENYLETHYL ALCOHOL [HSDB]
PHENETHYL ALCOHOL [WHO-DD]
BCP32115
CS-B1821
HY-B1290
NSC_6054
Tox21_113544
Tox21_201322
Tox21_303383
BBL036905
NSC759116
s3703
STL281950
2-Phenylethanol, >=99.0% (GC)
AKOS000249688
Tox21_113544_1
CCG-213419
DB02192
MCULE-8439044075
NSC-759116
CAS_60-12-8
Phenethyl alcohol, >=99%, FCC, FG
NCGC00166215-01
NCGC00166215-03
NCGC00166215-05
NCGC00257347-01
NCGC00258874-01
AC-18484
SBI-0206858.P001
NS00004212
P0084
EN300-19347
C05853
D00192
D70868
Phenethyl alcohol, natural, >=99%, FCC, FG
AB00698274_05
A832606
Q209463
SR-01000763553
Phenylethyl alcohol;Phenethyl alcohol;Benzeneethanol
Q-200318
SR-01000763553-2
0DE4CADC-AB8A-4038-BD6F-EBD009885652
F0001-1575
Z104473586
2-phenylethanol;2-Phenylethyl alcohol;Benzeneethanol;Phenylethanol
InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H
Phenylethyl alcohol, United States Pharmacopeia (USP) Reference Standard
Phenylethyl Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material
19601-20-8
Microorganism:

Yes

IUPAC name2-phenylethanol
SMILESC1=CC=C(C=C1)CCO
InchiInChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
FormulaC8H10O
PubChem ID6054
Molweight122.16
LogP1.4
Atoms9
Bonds2
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic alcohols alcohols aromatic compounds benzenoids
CHEBI-ID49000
Supernatural-IDSN0418058

mVOC Specific Details

Boiling Point
DegreeReference
218.2 °C peer reviewed
Volatilization
The Henry's Law constant for 2-phenylethanol estimated from its vapor pressure, 0.0868 mm Hg at 25 deg C(1), and water solubility, 16,000 mg/L(2), is 1.5X10-7 atm-cu m/mol(SRC). Using this value for the Henry's Law constant, one can estimate a volatilization half-life of 2-phenylethanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 46.5 days(3,SRC). 2-Phenylethanol's relatively low Henry's Law constant and vapor pressure suggest that volatilization from moist and dry soil surfaces will be minimal(SRC).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds NY, NY: Amer Inst for Phys Prop Data (1989) (2) Valvani SC et al; J Pharm Sci 70: 502-7 (1981) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 15 (1982)
Soil Adsorption
Using an estimation method based on molecular connectivity indices(1), the Koc for 2-phenylethanol is estimated to be 29(SRC). According to a suggested classification scheme(2), this Koc value suggests that 2-phenylethanol will have very high mobility in soil(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 28: 459-65 (1992) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
8.68X10-2 mm Hg @ 25 deg C /from experimentally derived coefficients/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaKlebsiella PneumoniaeNANAAhmed et al. 2023
ProkaryotaStaphylococcus AureusNANAAhmed et al. 2023
ProkaryotaStaphylococcus AureusNANAAhmed et al. 2023
EukaryotaCandida DubliniensisNANAMartins et al. 2007
EukaryotaCandida AlbicansNANAMartins et al. 2007
EukaryotaCandida ParapsilosisNANAFitzgerald et al. 2022
EukaryotaCandida AlbicansNANAFitzgerald et al. 2022
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaEscherichia ColiNANADevaraj et al. 2018
ProkaryotaEscherichia ColiNANADixon et al. 2022
EukaryotaCandida AlbicansNANAPerl et al. 2011
ProkaryotaProteus MirabilisNANAJünger et al. 2012
ProkaryotaStreptococcus AgalactiaeNANAJünger et al. 2012
ProkaryotaMycobacterium BovisNANAMcNerney et al. 2012
ProkaryotaEnterobacter CloacaeNALawal et al. 2018
EukaryotaPythium OligandrumN/APythium oligandrum GAQ1 strain was isolated from soil from a field where infected ginger was growing in Laiwu district, Jinan City, Shandong Province, China. China General Microbiological Culture Collection Center (CGMCC) deposit number No. 17470.Sheikh et al. 2023
ProkaryotaCorynebacterium Accolensclinical isolateLemfack et al. 2016
ProkaryotaCorynebacterium Jeikeiumclinical isolateLemfack et al. 2016
ProkaryotaCorynebacterium Minutissimumclinical isolate,trunk of adult femaleLemfack et al. 2016
ProkaryotaCorynebacterium Striatumclinical isolateLemfack et al. 2016
ProkaryotaStaphylococcus Schleifericlinical isolateLemfack et al. 2016
ProkaryotaStaphylococcus SciuriSouthernflying squirrel skinLemfack et al. 2016
ProkaryotaStaphylococcus Sciuriclinical isolateLemfack et al. 2016
ProkaryotaErwinia AmylovoraNACellini et al. 2018
ProkaryotaBacillus AcidicelerNAMéndez-Bravo et al. 2018
EukaryotaFusarium CulmorumNASchmidt et al. 2018
EukaryotaHypoxylon InvadensNADickschat et al. 2018
EukaryotaSaccharomyces CerevisiaeNACaballero Ortiz et al. 2018
ProkaryotaShigella SonneiChina Center of Industrial Culture collectionWang et al. 2018
ProkaryotaVibrio ParahaemolyticusChina Center of Industrial Culture collectionWang et al. 2018
EukaryotaAspergillus FischeriNADickschat et al. 2018
EukaryotaHypoxylon AnthochroumNAMacías-Rubalcava et al. 2018
EukaryotaFusarium Oxysporum0NALi et al. 2018
EukaryotaTrichoderma Harzianum0NALi et al. 2018
ProkaryotaBacillus Sp.antifungal activity against Fusarium solaniRhizosphere soil of avocadoGuevara-Avendaño et al. 2019
EukaryotaAureobasidium PullulansNAContarino et al. 2019
EukaryotaMetschnikowia PulcherrimaNAContarino et al. 2019
EukaryotaSaccharomyces CerevisiaeNAContarino et al. 2019
EukaryotaWickerhamomyces AnomalusNAContarino et al. 2019
EukaryotaCandida SakeKing George Island, South Shetland Islands, AntarcticaArrarte et al. 2017
EukaryotaFusarium OxysporumNALi et al. 2018
EukaryotaTrichoderma HarzianumNALi et al. 2018
ProkaryotaProteus Vulgarisrhizosphere of lahophyte plant, Glasswort (Salicornia herbacea L.)Yu et al. 2013
ProkaryotaBacillus SubtilisZhang et al. 2021
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaPseudomonas Pseudoalcaligenespromotes the growth of Zea mays L. and confer the resistance to drought stress in this maizeApplied Microbiology and Biotechnology lab, Department of Biosciences, Comsats University IslamabadYasmin et al. 2021
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaStenotrophomonas Maltophiliaantifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)shoots of tomato plants (Elpida F1, Enza Zaden)López et al. 2021
ProkaryotaStaphylococcus Pasteuriantifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)fruits of tomato plants (Elpida F1, Enza Zaden)López et al. 2021
ProkaryotaArthrobacter Ureafaciensantifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)leaves of tomato plants (Elpida F1, Enza Zaden) with symptoms of Gray leaf spotLópez et al. 2021
ProkaryotaPantoea Vagansantifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)leaves of tomato plants (Elpida F1, Enza Zaden) with symptoms of Gray leaf spotLópez et al. 2021
ProkaryotaArthrobacter Phenanthrenivoransantifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)shoots of tomato plants (Elpida F1, Enza Zaden) with symptoms of Gray leaf spotLópez et al. 2021
ProkaryotaRahnella Aquatilisantifungal activity on the mycelial growth of Colletotrichum gloeosporioidesisolate from the rhizosphere soil of a 28-year-old Pinus massoniana in Nanning, Guangxi; stored in the typical Culture Preservation Center of ChinaKong et al. 2020
EukaryotaGrosmannia ClavigeraNorthern Forestry Centre Culture Collection (Edmonton, Alberta), originally cultured from the phloem of MPB-infested lodgepole pine trees near Banff, AlbertaWang et al. 2020
EukaryotaOphiostoma Ipsisolated from bark beetle galleries in lodgepole pineWang et al. 2020
ProkaryotaStreptomyces Philanthiantifungal activity against Aspergillus parasiticus TISTR 3276 and Aspergillus flavus PSRDC-4NABoukaew and Prasertsan 2020
ProkaryotaCoraliitalea Coraliiisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
EukaryotaMalassezia GlobosaFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
EukaryotaMalassezia RestrictaFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
EukaryotaMalassezia SympodialisFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
ProkaryotaBacillus Cereuspromote fungal hypocrellin A production in Shiraia sp. S9isolate and deposite at the China General Microbiological Culture Collection Center (CGMCC)Xu et al. 2022
EukaryotaMetschnikowia Reukaufiiinhibitory and promoting effects on the growth of different microorganismsisolate from Aconitum piepunense, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaDebaryomyces Hanseniiinhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaMrakia Blollopisinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaTausonia Pullulansinhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaCystofilobasidium Sp.inhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaCystofilobasidium Capitatuminhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaGoffeauzyma Gilvescensinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaRhodotorula Mucilaginosainhibitory and promoting effects on the growth of different microorganismsisolate from Dryas octopetala, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaSporidiobolus Salmonicolorinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaCystobasidium Laryngisinhibitory and promoting effects on the growth of different microorganismsisolate from Cerasticum arcticum, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
ProkaryotaStaphylococcus AureusNational collection of type cultures (NCTC) UKTait et al. 2014
ProkaryotaStaphylococcus Aureusn/aNAPreti et al. 2009
EukaryotaHypoxylon AnthochroumNAUlloa-Benítez et al. 2016
EukaryotaFusarium Sp.NATakeuchi et al. 2012
EukaryotaAspergillus Sp.NASeifert and King 1982
EukaryotaPenicillium Sp.NABrock and Dickschat 2013
EukaryotaTrichoderma Sp.NAStoppacher et al. 2010
EukaryotaChaetomium GlobosumNAKikuchi et al. 1983
EukaryotaLasiodiplodia TheobromaeNAMatsumoto and Nago 1994
EukaryotaTuber Sp.NASplivallo et al. 2007
ProkaryotaMyxobacterium Sp.n/aNASchulz and Dickschat 2007
ProkaryotaRoseobacter Claden/aNASchulz and Dickschat 2007
ProkaryotaStaphylococcus Xylosusn/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Sp.n/aNASchulz and Dickschat 2007
ProkaryotaCitrobacter Sp.n/aNASchulz and Dickschat 2007
ProkaryotaEnterobacter Sp.n/aNASchulz and Dickschat 2007
ProkaryotaEscherichia Sp.n/aNASchulz and Dickschat 2007
ProkaryotaKlebsiella Sp.n/aNASchulz and Dickschat 2007
ProkaryotaArctic Bacteriumn/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Albidoflavusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Sp.n/aNASchöller et al. 2002
ProkaryotaStreptomyces Antibioticusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Diastatochromogenesn/aNASchöller et al. 2002
ProkaryotaStreptomyces Griseusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Hirsutusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Hygroscopicusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Murinusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Olivaceusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Thermoviolaceusn/aNASchöller et al. 2002
ProkaryotaStreptomycetes Sp.n/aNAStritzke et al. 2004
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaChondromyces Crocatusn/aNASchulz et al. 2004
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
ProkaryotaLoktanella Sp.n/aNADickschat et al. 2005_4
ProkaryotaDinoroseobacter Shibaen/aNADickschat et al. 2005_4
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaSerratia Plymuthican/aNAWeise et al. 2014
ProkaryotaSerratia Proteamaculansn/aNAWeise et al. 2014
ProkaryotaSerratia Marcescensn/aNAWeise et al. 2014
ProkaryotaSerratia Odoriferan/aNAWeise et al. 2014
EukaryotaTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber BorchiiInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismNASplivallo et al. 2007
ProkaryotaBacillus Cereusn/aNABlom et al. 2011
ProkaryotaBurkholderia Andropogonisn/aNABlom et al. 2011
ProkaryotaCellulomonas Udan/aNABlom et al. 2011
ProkaryotaEscherichia Colin/aNABlom et al. 2011
ProkaryotaPseudomonas Fluorescensn/aNABlom et al. 2011
ProkaryotaSerratia Entomophilan/aNABlom et al. 2011
ProkaryotaSerratia Marcescensn/aNABlom et al. 2011
ProkaryotaSerratia Plymuthican/aNABlom et al. 2011
ProkaryotaSerratia Proteamaculansn/aNABlom et al. 2011
ProkaryotaStenotrophomonas Rhizophilan/aNABlom et al. 2011
ProkaryotaBurkholderia Caledonican/aNABlom et al. 2011
ProkaryotaBurkholderia Caribensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Caryophyllin/aNABlom et al. 2011
ProkaryotaBurkholderia Cepacian/aNABlom et al. 2011
ProkaryotaBurkholderia Fungorumn/aNABlom et al. 2011
ProkaryotaBurkholderia Gladiolin/aNABlom et al. 2011
ProkaryotaBurkholderia Glumaen/aNABlom et al. 2011
ProkaryotaBurkholderia Graminisn/aNABlom et al. 2011
ProkaryotaBurkholderia Hospitan/aNABlom et al. 2011
ProkaryotaBurkholderia Kururiensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Latan/aNABlom et al. 2011
ProkaryotaBurkholderia Phenaziniumn/aNABlom et al. 2011
ProkaryotaBurkholderia Phenoliruptrixn/aNABlom et al. 2011
ProkaryotaBurkholderia Phytofirmansn/aNABlom et al. 2011
ProkaryotaBurkholderia Pyrrocinian/aNABlom et al. 2011
ProkaryotaBurkholderia Saccharin/aNABlom et al. 2011
ProkaryotaBurkholderia Sordidicolan/aNABlom et al. 2011
ProkaryotaBurkholderia Terricolan/aNABlom et al. 2011
ProkaryotaBurkholderia Thailandensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Xenovoransn/aNABlom et al. 2011
ProkaryotaXanthomonas Campestrisn/aNAWeise et al. 2012
EukaryotaTuber MelanosporumInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismNASplivallo et al. 2007
EukaryotaTuber IndicumInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismNASplivallo et al. 2007
EukaryotaSaccharomyces Cerevisiaecontrol citrus black spot disease fermentation processesToffano et al. 2017
ProkaryotaEscherichia ColiAmerican Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
EukaryotaAureobasidium PullulansapplesDavis et al. 2012
ProkaryotaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
ProkaryotaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
ProkaryotaEnterobacter AgglomeransNARobacker and Lauzon 2002
EukaryotaPenicillium CorymbiferumNAPierce et al. 1991
EukaryotaScopulariopsis BrevicaulisNAPierce et al. 1991
EukaryotaFusarium Sp.NAPierce et al. 1991
EukaryotaSaccharomyces Cerevisiaegrape vineBecher et al. 2012
ProkaryotaSalinispora Tropicanamarine sedimentGroenhagen et al. 2016
EukaryotaAureobasidium Pullulansattracts waspsisolated from apples (with lepidopteran orchard pests)Davis et al. 2012
EukaryotaPenicillium Polonicumnawater damaged buildings, BelgiumPolizzi et al. 2012
EukaryotaAspergillus Ustusnawater damaged buildings, BelgiumPolizzi et al. 2012
EukaryotaPericonia Britannicanawater damaged buildings, BelgiumPolizzi et al. 2012
EukaryotaTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al. 2012
ProkaryotaBurkholderia CepaciaRhizosphereBlom et al. 2011
ProkaryotaBurkholderia KururiensisRhizosphereBlom et al. 2011
ProkaryotaStreptococcus PneumoniaeclinicPreti et al. 2009
ProkaryotaBranhamella CatarrhalisclinicPreti et al. 2009
ProkaryotaStenotrophomonas MaltophiliaclinicPreti et al. 2009
EukaryotaHansenula Holstiiwhole beetles, beetle guts, loblolly pineBrand et al. 1977
EukaryotaPhoma Sp.n/aNAStrobel et al. 2011
ProkaryotaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al. 2011
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
EukaryotaPhomopsis Sp.naendophyte of Odontoglossum sp.Singh et al. 2011
EukaryotaTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
EukaryotaTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
ProkaryotaSerratia Plymuthican/aNAKai et al. 2007
ProkaryotaStaphylococcus Epidermidisn/aNAKai et al. 2007
ProkaryotaStenotrophomonas Rhizophilan/aNAKai et al. 2007
ProkaryotaEnterobacter Cloacaen/aNAArnold and Senter 1998
ProkaryotaPseudomonas Aeruginosan/aNAArnold and Senter 1998
ProkaryotaProteus HauseriNematicidal activitycow dungXU et al. 2015
ProkaryotaWautersiella FalseniiNematicidal activitycow dungXU et al. 2015
EukaryotaPhellinus Sp.n/aNAStotzky and Schenck 1976
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
EukaryotaMuscodor Albusn/aNACorcuff et al. 2011
EukaryotaAscocoryne Sarcoidesn/aNAMallette et al.  2012
EukaryotaTrichoderma Atroviriden/aNAStoppacher et al. 2010
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaEscherichia Colipromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
EukaryotaTrichoderma VirensNACrutcher et al. 2013
EukaryotaTrichoderma AtrovirideNACrutcher et al. 2013
EukaryotaTrichoderma ReeseiNACrutcher et al. 2013
EukaryotaPhoma Sp.nanaNaznin et al. 2014
EukaryotaAmpelomyces Sp.nanaNaznin et al. 2014
EukaryotaHypoxylon Anthochroumnaendophytic in Bursera lancifoliaUlloa-Benítez et al. 2016
EukaryotaXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al. 2016
EukaryotaVerticillium Longisporumcollection TU GrazRybakova et al. 2017
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaCryptococcus NemorosusNANALjunggren et al. 2019
EukaryotaMetschnikowia AndauensisNANALjunggren et al. 2019
EukaryotaMetschnikowia SaccharicolaNANALjunggren et al. 2019
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
ProkaryotaAchromobacter Sp.NANAAlmeida et al. 2022
ProkaryotaSerratia Sp.NANAAlmeida et al. 2022
ProkaryotaEnterobacter Sp.NANAAlmeida et al. 2022
ProkaryotaEscherichia ColiNANAAlmeida et al. 2022
EukaryotaSaccharomyces EubayanusNANAMardones et al. 2022
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaSaccharomyces EubayanusNANAUrbina et al. 2020
EukaryotaSaccharomyces EubayanusNANAMardones et al. 2020
EukaryotaMeyerozyma GuilliermondiiNANAZhao et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaccharomycopsis ViniNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
EukaryotaHanseniaspora ValbyensisNANATran et al. 2022
EukaryotaPhytophthora CinnamomiN/APhytophthora cinnamomiQiu R et al. 2014
EukaryotaPhytophthora RamorumN/APhytophthora ramorumLoulier et al. 2020
EukaryotaMeyerozyma GuilliermondiiXiong et al. 2023
EukaryotaKluyveromyces MarxianusJi et al. 2024
EukaryotaSaccharomyces CerevisiaeJi et al. 2024
EukaryotaCyberlindnera FabianiiMa et al. 2023
EukaryotaDebaryomyces HanseniiLi et al. 2023
ProkaryotaCitrobacter FreundiiTallon et al. 2023
ProkaryotaEnterobacter AgglomeransTallon et al. 2023
ProkaryotaEnterobacter CloacaeTallon et al. 2023
ProkaryotaKlebsiella OxytocaTallon et al. 2023
ProkaryotaPediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaKlebsiella PneumoniaeNBTD/GC-MSno
ProkaryotaStaphylococcus AureusDMEMTD/GC-MSno
ProkaryotaStaphylococcus AureusNBTD/GC-MSno
EukaryotaCandida DubliniensisRPMISPME/GC-MSno
EukaryotaCandida AlbicansRPMISPME/GC-MSno
EukaryotaCandida ParapsilosisTSBSPME/GC-MSno
EukaryotaCandida AlbicansYPDSPME/GC-MSno
EukaryotaCandida ParapsilosisYPDSPME/GC-MSno
EukaryotaCandida AlbicansTSBSPME/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaEscherichia ColiTSBSPME/GC-MSno
ProkaryotaEscherichia ColiBHISPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaEscherichia ColiTSATD/GC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
EukaryotaCandida AlbicansColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaProteus MirabilisColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaStreptococcus AgalactiaeColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaMycobacterium BovisLG + glycerolTD/GC-MS and SIFT-MSno
ProkaryotaEnterobacter CloacaeLevine EMB agar (LEA) (Fluka Analytical, UK)GC-MSno
EukaryotaPythium OligandrumV8 juice agarSPME/GC-MS/MSyes
ProkaryotaCorynebacterium Accolensbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaCorynebacterium Jeikeiumbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaCorynebacterium Minutissimumbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaCorynebacterium Striatumbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Schleiferibrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Sciuribrain heart infusion mediumPorapak / GC/MSno
ProkaryotaErwinia AmylovoraLuria-Bertani (LB)PTR-MS / SPME / GC-MSno
ProkaryotaBacillus AcidicelerLB agarSPME / GS-MSno
EukaryotaFusarium CulmorumKing`s B agarUPLC-MSno
EukaryotaHypoxylon InvadensYMG mediumCSLA-GCMSyes
EukaryotaSaccharomyces Cerevisiaemedium malt extract agar ± SucroseHS-SPME, GC-MSno
ProkaryotaShigella SonneiSodium chloride brothSPME, GC-MSno
ProkaryotaVibrio ParahaemolyticusSodium chloride brothSPME, GC-MSno
EukaryotaAspergillus Fischerimedium 129CLSA-GCMSyes
EukaryotaHypoxylon Anthochroumrice medium (RM, 300g of rice and 300ml of water)SPME, GC-MSyes
EukaryotaFusarium OxysporumPDA plateSPME-GC-MSno
EukaryotaTrichoderma HarzianumPDA plateSPME-GC-MSno
ProkaryotaBacillus Sp.LB agarSPME-GC-MSno
EukaryotaAureobasidium PullulansYPDA(HS)-SPME/GC-MSno
EukaryotaMetschnikowia PulcherrimaYPDA(HS)-SPME/GC-MSno
EukaryotaSaccharomyces CerevisiaeYPDA(HS)-SPME/GC-MSno
EukaryotaWickerhamomyces AnomalusYPDA(HS)-SPME/GC-MSno
EukaryotaCandida SakeYeast Nitrogen base with 1% pectinSPME / GCMSno
EukaryotaFusarium Oxysporumpotato dextrose agarSPME, GC-MSno
EukaryotaTrichoderma Harzianumpotato dextrose agarSPME, GC-MSno
ProkaryotaProteus VulgarisLB agarSPME, GC-MSno
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas PseudoalcaligenesLB mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaStenotrophomonas MaltophiliaTYB mediaGC-MSno
ProkaryotaStaphylococcus PasteuriTYB mediaGC-MSno
ProkaryotaArthrobacter UreafaciensTYB mediaGC-MSno
ProkaryotaPantoea VagansTYB mediaGC-MSno
ProkaryotaArthrobacter PhenanthrenivoransTYB mediaGC-MSno
ProkaryotaRahnella AquatilisLB mediaHS-SPME/GC-MSyes
EukaryotaGrosmannia ClavigeraPDA mediaGC-MSno
EukaryotaOphiostoma IpsPDA mediaGC-MSno
ProkaryotaStreptomyces Philanthisterile wheat seedsGC-MSno
ProkaryotaCoraliitalea Coraliimarine broth agarOSSA/GC-MSno
EukaryotaMalassezia Globosamodified Dixon agarHS-SPME/GC-MSno
EukaryotaMalassezia Restrictamodified Dixon agarHS-SPME/GC-MSno
EukaryotaMalassezia Sympodialismodified Dixon agarHS-SPME/GC-MSno
ProkaryotaBacillus CereusLB agarHS-SPME/GC-MSyes
ProkaryotaBacillus CereusLB agarHS-SPME/GC-MSno
EukaryotaMetschnikowia Reukaufiiartificial nectar mediaGC-MSno
EukaryotaDebaryomyces Hanseniiartificial nectar mediaGC-MSno
EukaryotaMrakia Blollopisartificial nectar mediaGC-MSno
EukaryotaTausonia Pullulansartificial nectar mediaGC-MSno
EukaryotaCystofilobasidium Sp.artificial nectar mediaGC-MSno
EukaryotaCystofilobasidium Capitatumartificial nectar mediaGC-MSno
EukaryotaGoffeauzyma Gilvescensartificial nectar mediaGC-MSno
EukaryotaRhodotorula Mucilaginosaartificial nectar mediaGC-MSno
EukaryotaSporidiobolus Salmonicolorartificial nectar mediaGC-MSno
EukaryotaCystobasidium Laryngisartificial nectar mediaGC-MSno
ProkaryotaStaphylococcus Aureusblood/choclate agarGC-Ms flame photometric detectorno
ProkaryotaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS no
EukaryotaHypoxylon Anthochroumno
EukaryotaFusarium Sp.no
EukaryotaAspergillus Sp.no
EukaryotaPenicillium Sp.no
EukaryotaTrichoderma Sp.no
EukaryotaChaetomium Globosumno
EukaryotaLasiodiplodia Theobromaeno
EukaryotaTuber Sp.no
ProkaryotaMyxobacterium Sp.n/an/ano
ProkaryotaRoseobacter Claden/an/ano
ProkaryotaStaphylococcus Xylosusn/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaCitrobacter Sp.n/an/ano
ProkaryotaEnterobacter Sp.n/an/ano
ProkaryotaEscherichia Sp.n/an/ano
ProkaryotaKlebsiella Sp.n/an/ano
ProkaryotaArctic Bacteriumn/an/ano
ProkaryotaStreptomyces Albidoflavusn/an/ano
ProkaryotaStreptomyces Antibioticusn/an/ano
ProkaryotaStreptomyces Diastatochromogenesn/an/ano
ProkaryotaStreptomyces Griseusn/an/ano
ProkaryotaStreptomyces Hirsutusn/an/ano
ProkaryotaStreptomyces Hygroscopicusn/an/ano
ProkaryotaStreptomyces Murinusn/an/ano
ProkaryotaStreptomyces Olivaceusn/an/ano
ProkaryotaStreptomyces Thermoviolaceusn/an/ano
ProkaryotaStreptomycetes Sp.n/an/ano
ProkaryotaChondromyces Crocatusn/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
ProkaryotaLoktanella Sp.n/an/ano
ProkaryotaDinoroseobacter Shibaen/an/ano
ProkaryotaNannocystis Exedensn/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaSerratia PlymuthicaNBIIHeadspace trapping/ GC-MSno
ProkaryotaSerratia ProteamaculansNBIIHeadspace trapping/ GC-MSno
ProkaryotaSerratia MarcescensNBIIHeadspace trapping/ GC-MSno
ProkaryotaSerratia OdoriferaNBIIHeadspace trapping/ GC-MSno
EukaryotaTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Borchiin/an/ano
ProkaryotaBacillus CereusLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia AndropogonisLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaCellulomonas UdaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaEscherichia ColiLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas FluorescensMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia EntomophilaLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia MarcescensLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia PlymuthicaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia PlymuthicaMR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia ProteamaculansLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaStenotrophomonas RhizophilaLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaledonicaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaribensisLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaryophylliLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CepaciaMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia FungorumMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GladioliMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlumaeLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GraminisLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia HospitaMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia KururiensisLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia LataMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhenaziniumLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhenoliruptrixLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhytofirmansLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PyrrociniaMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia SacchariLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia SordidicolaAngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia TerricolaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia ThailandensisMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia XenovoransMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaXanthomonas CampestrisNBIIClosed airflow-system/GC-MS and PTR-MSno
EukaryotaTuber Melanosporumn/an/ano
EukaryotaTuber Indicumn/an/ano
EukaryotaSaccharomyces CerevisiaeYEPDAGC/MSno
ProkaryotaEscherichia ColiTS brothGC-MS Super Qno
EukaryotaAureobasidium PullulansSabouraud dextrose agarGC-MSyes
ProkaryotaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
ProkaryotaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
ProkaryotaEnterobacter Agglomeransno
EukaryotaPenicillium CorymbiferumGC-FIDyes
EukaryotaScopulariopsis BrevicaulisGC-FIDyes
EukaryotaFusarium Sp.GC-FIDyes
EukaryotaSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
ProkaryotaSalinispora Tropicaseawater-based A1GC/MSno
EukaryotaAureobasidium PullulansSabouraud Dextrose AgarGC/FIDyes
EukaryotaPenicillium Polonicummalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
EukaryotaAspergillus Ustusmalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
EukaryotaPericonia Britannicamalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
EukaryotaTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
ProkaryotaBurkholderia CepaciaMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)yes
ProkaryotaBurkholderia KururiensisLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)yes
ProkaryotaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaBranhamella CatarrhalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaStenotrophomonas MaltophiliaBlood agar/chocolate blood agaHS-SPME/GC-MS no
EukaryotaHansenula HolstiiPYGGC-MSno
EukaryotaPhoma Sp.n/aSolid phase microextraction (SPME)no
ProkaryotaStaphylococcus Sciuri877 liquid mediumSPME-GC/MSno
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
EukaryotaPhomopsis Sp.PDA mediumSPME-GC/MSyes
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
ProkaryotaSerratia Plymuthican/an/ano
ProkaryotaStaphylococcus Epidermidisn/an/ano
ProkaryotaStenotrophomonas Rhizophilan/an/ano
ProkaryotaEnterobacter CloacaeHS-SPME/GC-MS no
ProkaryotaPseudomonas AeruginosaHS-SPME/GC-MS no
ProkaryotaProteus HauseriLB liquidSPME-GC/MSno
ProkaryotaWautersiella FalseniiLB liquidSPME-GC/MSno
EukaryotaPhellinus Sp.n/an/ano
EukaryotaTuber Aestivumn/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
EukaryotaMuscodor Albusn/aHeadspace sampler/GC-MSno
EukaryotaAscocoryne SarcoidesMinimal mediumPTR-MS and SPME GC-MSno
EukaryotaTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS no
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
EukaryotaTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS no
EukaryotaTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS no
EukaryotaTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS no
EukaryotaPhoma Sp.naSPME-GC/MSno
EukaryotaAmpelomyces Sp.naSPME-GC/MSno
EukaryotaHypoxylon AnthochroumPDA/WA + 500 mg l^-1 ChloramphenicolSPME-GC/MSyes
EukaryotaXylaria Sp.PDA mediumSPME-GC/MSyes
EukaryotaVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaCryptococcus Nemorosusliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Andauensisliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Saccharicolaliquid YPD mediumGC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
ProkaryotaAchromobacter Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaSerratia Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaEnterobacter Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaEscherichia ColiLB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
EukaryotaSaccharomyces EubayanusYPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)HS‐SPME‐GC‐MSno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaStaphylococcus Equorumtryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
EukaryotaWickerhamomyces Anomalusmedium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)SPME with GC-MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
EukaryotaSaccharomyces Eubayanusbeer wortHS-SPME-GC-MSno
EukaryotaSaccharomyces Eubayanusbeer wortHS‐GC‐FIDno
EukaryotaMeyerozyma Guilliermondiisynthetic grape juiceHS-SPMEno
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno
EukaryotaSaccharomycopsis Vinisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
EukaryotaHanseniaspora Valbyensissugared green and black teaHS-SPME-GC/MSno
EukaryotaPhytophthora CinnamomiPotato Dextrose Agar,V8 juice agarSPME/GC-MS/MSno
EukaryotaPhytophthora RamorumPotato Dextrose AgarSPME/GC-MS/MSstandard
EukaryotaMeyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
EukaryotaKluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
EukaryotaSaccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno
EukaryotaCyberlindnera Fabianiituna cooking liquidHS-SPME-GC/MSno
EukaryotaDebaryomyces Hanseniimeat with pork lardGC-MSno
ProkaryotaCitrobacter Freundiitryptone soya broth (TSB) mediaSPME/GC/MSno
ProkaryotaEnterobacter Agglomeranstryptone soya broth (TSB) mediaSPME/GC/MSno
ProkaryotaEnterobacter Cloacaetryptone soya broth (TSB) mediaSPME/GC/MSno
ProkaryotaKlebsiella Oxytocatryptone soya broth (TSB) mediaSPME/GC/MSno
ProkaryotaCitrobacter Freundiitryptone soya broth (TSB) mediaTenax/GC/MSno
ProkaryotaPediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


3-methylsulfanylpropan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Methionol
505-10-2
3-methylthiopropanol
3-(Methylthio)-1-propanol
3-(METHYLTHIO)PROPANOL
3-(methylthio)propan-1-ol
3-Hydroxypropyl methyl sulfide
1-Propanol, 3-(methylthio)-
3-Methylmercapto-1-propanol
3-(methylsulfanyl)propan-1-ol
3-methylsulfanylpropan-1-ol
3-Methylthio-1-propanol
gamma-Methylmercaptopropyl alcohol
3-(Methylsulfanyl)-1-propanol
3-(Methylthio)propyl alcohol
NSC 2859
Methyl 3-hydroxypropylsulfide
methylmercaptopropanol
FEMA No. 3415
gamma-Hydroxypropyl methyl sulfide
.gamma.-Methylmercaptopropyl alcohol
3-Methylthiopropyl alcohol
3-(Methylsulfanyl)propanol
3-methylsulfanyl-1-propanol
3-methylsulfanyl-propan-1-ol
3-Methylmercaptopropyl Alcohol
H1E1U441XX
CHEBI:49019
NSC-2859
MFCD00036560
4-Thiapentan-1-ol
3-Hydroxypropyl methyl sulfide; 3-Methylmercapto-1-propanol; 4-Thiapentan-1-ol
3-Methyl thiopropaol
UNII-H1E1U441XX
EINECS 208-004-6
AI3-17420
3-(methylthio)propane-1-ol
C4H10OS
SCHEMBL101773
3-(Methylmercapto)propan-1-ol
CHEMBL332887
DTXSID7060128
FEMA 3415
NSC2859
3-(Methylsulfanyl)-1-propanol #
3-(Methylthio)-1-propanol, 98%
AKOS005255124
3-(Methylsulfanyl)propanol (methionol)
3-(METHYLTHIO)PROPANOL [FHFI]
SB17653
AS-59057
3-(Methylthio)-1-propanol, >=98%, FG
DB-003422
CS-0015993
M0735
NS00022250
laquo gammaRaquo -methylmercaptopropyl alcohol
EN300-112112
A828145
J-640445
J-800459
Q-100564
Q11343729
InChI=1/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H
Microorganism:

Yes

IUPAC name3-methylsulfanylpropan-1-ol
SMILESCSCCCO
InchiInChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
FormulaC4H10OS
PubChem ID10448
Molweight106.19
LogP0.5
Atoms6
Bonds3
H-bond Acceptor2
H-bond Donor1
Chemical Classificationalcohols sulfides thioethers sulfur compounds
CHEBI-ID49019
Supernatural-IDSN0060034

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida AlbicansNANAFitzgerald et al. 2022
EukaryotaCandida ParapsilosisNANAFitzgerald et al. 2022
ProkaryotaOenococcus Oenin/aNASchulz and Dickschat 2007
ProkaryotaLactobacillus Brevisn/aNASchulz and Dickschat 2007
ProkaryotaLactobacillus Hilgardiin/aNASchulz and Dickschat 2007
ProkaryotaLactobacillus Plantarumn/aNASchulz and Dickschat 2007
ProkaryotaAlcaligenes Sp.n/aNASchulz and Dickschat 2007
ProkaryotaBacillus Sp.n/aNASchulz and Dickschat 2007
ProkaryotaCitrobacter Sp.n/aNASchulz and Dickschat 2007
ProkaryotaEnterobacter Sp.n/aNASchulz and Dickschat 2007
ProkaryotaKlebsiella Sp.n/aNASchulz and Dickschat 2007
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
EukaryotaTuber MelanosporumNASplivallo et al. 2007
EukaryotaTuber BorchiiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
EukaryotaTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
EukaryotaMetschnikowia LopburiensisNANALjunggren et al. 2019
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
ProkaryotaSerratia Sp.NANAAlmeida et al. 2022
ProkaryotaEnterobacter Sp.NANAAlmeida et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansYPDSPME/GC-MSno
EukaryotaCandida AlbicansTSBSPME/GC-MSno
EukaryotaCandida ParapsilosisYPDSPME/GC-MSno
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaLactobacillus Brevisn/an/ano
ProkaryotaLactobacillus Hilgardiin/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaAlcaligenes Sp.n/an/ano
ProkaryotaBacillus Sp.n/an/ano
ProkaryotaCitrobacter Sp.n/an/ano
ProkaryotaEnterobacter Sp.n/an/ano
ProkaryotaKlebsiella Sp.n/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
EukaryotaTuber Melanosporumno
EukaryotaTuber BorchiiNoneNoneyes
EukaryotaTuber MelanosporumNoneNoneyes
EukaryotaMetschnikowia Lopburiensisliquid YPD mediumGC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
ProkaryotaSerratia Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
ProkaryotaEnterobacter Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno


Acetic Acid

Mass-Spectra

Compound Details

Synonymous names
acetic acid
ethanoic acid
64-19-7
Acetic acid glacial
Ethylic acid
Vinegar acid
Glacial acetic acid
Acetic acid, glacial
Methanecarboxylic acid
Acetasol
Essigsaeure
Acide acetique
Pyroligneous acid
Vinegar
Azijnzuur
Aceticum acidum
Acido acetico
Octowy kwas
Aci-jel
HOAc
ethoic acid
Kyselina octova
Orthoacetic acid
AcOH
Azijnzuur [Dutch]
Ethanoic acid monomer
Acetic
Essigsaeure [German]
Caswell No. 003
Otic Tridesilon
Octowy kwas [Polish]
Acetic acid (natural)
Acide acetique [French]
Acido acetico [Italian]
FEMA No. 2006
Kyselina octova [Czech]
MeCOOH
Acetic acid-17O2
Otic Domeboro
Acidum aceticum glaciale
Acidum aceticum
CH3-COOH
acetic acid-
CH3CO2H
UN2789
UN2790
EPA Pesticide Chemical Code 044001
NSC 132953
NSC-132953
NSC-406306
BRN 0506007
Acetic acid, diluted
INS NO.260
Acetic acid [JAN]
DTXSID5024394
MeCO2H
CHEBI:15366
AI3-02394
CH3COOH
INS-260
Q40Q9N063P
E-260
10.Methanecarboxylic acid
CHEMBL539
NSC-111201
NSC-112209
NSC-115870
NSC-127175
Acetic acid-2-13C,d4
INS No. 260
DTXCID304394
E 260
Acetic-13C2 acid (8CI,9CI)
Ethanoat
Shotgun
MFCD00036152
Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid
285977-76-6
68475-71-8
C2:0
acetyl alcohol
Orlex
Vosol
ACETIC-1-13C-2-D3 ACID-1 H (D)
WLN: QV1
ACETIC ACID (MART.)
ACETIC ACID [MART.]
Acetic acid, >=99.7%
57745-60-5
63459-47-2
FEMA Number 2006
ACETIC-13C2-2-D3 ACID, 97 ATOM % 13C, 97 ATOM % D
Acetic acid, ACS reagent, >=99.7%
ACY
HSDB 40
CCRIS 5952
79562-15-5
methane carboxylic acid
EINECS 200-580-7
Acetic acid 0.25% in plastic container
Essigsaure
Ethylate
acetic aicd
acetic-acid
Glacial acetate
acetic cid
actic acid
UNII-Q40Q9N063P
acetic -acid
Distilled vinegar
Methanecarboxylate
Acetic acid, glacial [USP:JAN]
Acetasol (TN)
Acetic acid,glacial
Carboxymethyl radical
for LC-MS
Vinegar (Salt/Mix)
HOOCCH3
546-67-8
Acetic acid LC/MS Grade
ACETIC ACID [II]
ACETIC ACID [MI]
Acetic acid, ACS reagent
bmse000191
bmse000817
bmse000857
Otic Domeboro (Salt/Mix)
EC 200-580-7
Acetic acid (JP17/NF)
ACETIC ACID [FHFI]
ACETIC ACID [INCI]
Acetic Acid [for LC-MS]
ACETIC ACID [VANDF]
NCIOpen2_000659
NCIOpen2_000682
Acetic acid, glacial (USP)
4-02-00-00094 (Beilstein Handbook Reference)
77671-22-8
Glacial acetic acid (JP17)
UN 2790 (Salt/Mix)
ACETIC ACID [WHO-DD]
ACETIC ACID [WHO-IP]
ACETICUM ACIDUM [HPUS]
GTPL1058
Acetic Acid Glacial HPLC Grade
Acetic acid, analytical standard
Acetic acid, Glacial USP grade
Acetic acid, puriss., >=80%
Acetic acid, 99.8%, anhydrous
Acetic acid, AR, >=99.8%
Acetic acid, LR, >=99.5%
DTXSID001043500
Acetic acid, extra pure, 99.8%
Acetic acid, 99.5-100.0%
Acetic acid, Glacial, ACS Reagent
STR00276
Acetic acid, puriss., 99-100%
Tox21_301453
Acetic acid, glacial, >=99.85%
BDBM50074329
FA 2:0
LMFA01010002
NSC132953
NSC406306
STL264240
Acetic acid, for HPLC, >=99.8%
AKOS000268789
ACIDUM ACETICUM [WHO-IP LATIN]
DB03166
MCULE-8295936189
UN 2789
Acetic acid, >=99.5%, FCC, FG
Acetic acid, natural, >=99.5%, FG
Acetic acid, ReagentPlus(R), >=99%
CAS-64-19-7
USEPA/OPP Pesticide Code: 044001
Acetic acid, USP, 99.5-100.5%
NCGC00255303-01
Acetic acid 1000 microg/mL in Methanol
Acetic acid, SAJ first grade, >=99.0%
DB-085748
Acetic acid 1000 microg/mL in Acetonitrile
Acetic acid, >=99.99% trace metals basis
Acetic acid, JIS special grade, >=99.7%
Acetic acid, purified by double-distillation
NS00002089
Acetic acid, UV HPLC spectroscopic, 99.9%
EN300-18074
Acetic acid, Vetec(TM) reagent grade, >=99%
Bifido Selective Supplement B, for microbiology
C00033
D00010
ORLEX HC COMPONENT ACETIC ACID, GLACIAL
Q47512
VOSOL HC COMPONENT ACETIC ACID, GLACIAL
Acetic acid, glacial, electronic grade, 99.7%
TRIDESILON COMPONENT ACETIC ACID, GLACIAL
A834671
ACETASOL HC COMPONENT ACETIC ACID, GLACIAL
Acetic acid, >=99.7%, SAJ super special grade
ACETIC ACID, GLACIAL COMPONENT OF BOROFAIR
ACETIC ACID, GLACIAL COMPONENT OF ORLEX HC
ACETIC ACID, GLACIAL COMPONENT OF VOSOL HC
SR-01000944354
ACETIC ACID, GLACIAL COMPONENT OF TRIDESILON
SR-01000944354-1
ACETIC ACID, GLACIAL COMPONENT OF ACETASOL HC
Glacial acetic acid, meets USP testing specifications
InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4
Acetic acid, >=99.7%, suitable for amino acid analysis
Acetic acid, >=99.7%, for titration in non-aqueous medium
Acetic acid, for luminescence, BioUltra, >=99.5% (GC)
Acetic acid, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.8%
Acetic acid, semiconductor grade MOS PURANAL(TM) (Honeywell 17926)
Glacial acetic acid, United States Pharmacopeia (USP) Reference Standard
Acetic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8%
Glacial Acetic Acid, Pharmaceutical Secondary Standard; Certified Reference Material
158461-04-2
2887-46-9
Acetic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, FCC, 99.8-100.5%
Microorganism:

Yes

IUPAC nameacetic acid
SMILESCC(=O)O
InchiInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
FormulaC2H4O2
PubChem ID176
Molweight60.05
LogP-0.2
Atoms4
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids organic acids
CHEBI-ID15366
Supernatural-IDSN0314461

mVOC Specific Details

Boiling Point
DegreeReference
117.9 °C peer reviewed
Volatilization
The Henry's Law constant for acetic acid has been experimentally determined to be 1.43X10-7 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that acetic acid is expected to be essentially nonvolatile from water surfaces(2). Acetic acid's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to be an important fate process(SRC). Acetic acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 15.7 mm Hg at 25 deg C(3).
Literature: (1) Johnson BJ et al; J Atmos Chem 24: 113-119 (1996) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
A log Koc of 0.00 (Koc = 1), which was derived from experimental measurements, has been reported for acetic acid(1,2). According to a classification scheme(3), this Koc value suggests that acetic acid is expected to have very high mobility in soil. No detectable sorption was measured for acetic acid using the OECD Guideline 106 method employing an acidic forest soil, pH 2.8, an agricultural soil, pH 6.7, and a lake sediment, pH 7.1(4). Adsorption of acetic acid to 3 nearshore marine sediments collected from three different locations resulted in Kd values of 0.65 (Koc = 228), 0.085 (Koc = 6.5) and 0.046 (Koc = 27) using clastic mud (3.5% organic carbon, pH 7.0), muddy sand (1.3% organic carbon, pH 7.7), and carbonate sand (0.17% organic carbon, pH 8.1), respectively(5). The pKa of acetic acid is 4.76(6), indicating that this compound will exist partially in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(7).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supplemental material) (2006) (2) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (5) Sansone JF et al; Geochimica et Cosmochimica Acta 51: 1889-1896 (1987) (6) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. New York, NY: Pergamon Press, p. 989 (1979) (7) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Literature: #In 24 hr aqueous adsorption studies using montmorillonite and kaolinite clay adsorbents, 2.4-30.4% of added acetic acid was observed to be in the adsorbed phase(1). In adsorption studies using the adsorbent hydroxyapatite (a mineral which occurs in the environment as a result of the diagenesis of skeletal apatite), only 5% of added acetic acid (in aqueous solution, pH 8.0) became adsorbed to the hydroxyapatite(2). Acetic acid has been noted to leach from biological disposal areas(3).
Literature: (1) Hemphill L, Swanson WS; Proc of the 18th Industrial Waste Conf, Eng Bull Purdue Univ, Lafayette IN 18: 204-17 (1964) (2) Gordon AS, Millero FJ; Microb Ecol 11: 289-98 (1985) (3) Abrams EF et al; Identification of Organic Compounds in Effluents from Industrial Sources. USEPA-560/3-75-002 p. 3 (1975)
Vapor Pressure
PressureReference
15.7 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 2640 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 2637 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 2638 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 179743
MS-MS Spectrum 182077
MS-MS Spectrum 182078
MS-MS Spectrum 71 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179744
MS-MS Spectrum 70 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2636 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 179742
MS-MS Spectrum 69 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182076
MS-MS Spectrum 2635 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 2639 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAZhu et al. 2010
ProkaryotaStaphylococcus AureusNANAZhu et al. 2010
ProkaryotaBurkholderia CepaciaNANAThorn et al. 2011
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaEscherichia ColiNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAThorn et al. 2011
ProkaryotaNeisseria MeningitidisNANAAllardyce et al. 2006
ProkaryotaNeisseria MeningitidisNANAScotter et al. 2006
ProkaryotaProteus MirabilisNANAThorn et al. 2011
ProkaryotaPseudomonas AeruginosaNANAAllardyce et al. 2006
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANAAllardyce et al. 2006
ProkaryotaStaphylococcus AureusNANAThorn et al. 2011
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaStreptococcus PneumoniaeNANAAllardyce et al. 2006
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
ProkaryotaKlebsiella PneumoniaeNANARees et al. 2016a
ProkaryotaPseudomonas AeruginosaNANABean et al. 2012
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
EukaryotaAspergillus FumigatusNANABazemore et al. 2012
ProkaryotaEscherichia ColiNANABoots et al. 2014
ProkaryotaHaemophilus InfluenzaeNANAFilipiak et al. 2012
ProkaryotaStaphylococcus AureusNANAFilipiak et al. 2012
ProkaryotaStreptococcus PneumoniaeNANAFilipiak et al. 2012
ProkaryotaStaphylococcus EpidermidisNATimm et al. 2018
EukaryotaTrichoderma Harzianum0NALi et al. 2018
EukaryotaTrichoderma Virens0NALi et al. 2018
EukaryotaTrichoderma HarzianumNALi et al. 2018
EukaryotaTrichoderma VirensNALi et al. 2018
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaArthrobacter Nicotinovoransstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaErwinia Persicinaavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaStaphylococcus Epidermidisstrains were provided by Prof. O'Gara at NUI GalwayFitzgerald et al. 2020
EukaryotaMortierella Alpina/globalpinaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Angustaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Bainieriisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaLinnemannia Exiguaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaLinnemannia Gamsiiisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Gemmiferaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaPodila Horticolaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaPodila Humilis/verticilataisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaLinnemannia Hyalinaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaEntomortierella Parvisporaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Pseudozygosporaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Solitariaisolate from different types of soil in AustriaTelagathoti et al. 2021
EukaryotaMortierella Zonataisolate from different types of soil in AustriaTelagathoti et al. 2021
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaBacillus VelezensisNARiu et al. 2022
ProkaryotaEscherichia ColiSwedish Institute for Communicable Disease Control (SMI), Stockholm, SwedenSousa et al. 2023
ProkaryotaBacillus Subtilispromote biomass production of Arabidopsis thalianarhizosphere of Haloxylon ammodendronHe et al. 2023
ProkaryotaBurkholderia Tropican/aNATenorio-Salgado et al. 2013
ProkaryotaBacillus Sp.Highly attractive to Mexican fruit flies.NASchulz and Dickschat 2007
ProkaryotaStaphylococcus Sp.Highly attractive to Mexican fruit flies.NASchulz and Dickschat 2007
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaVeillonella Sp.Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.NAHinton and Hume 1995
ProkaryotaBacteroides FragilisReduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.NAHinton and Hume 1995
EukaryotaPenicillium Aurantiogriseumn/aNABörjesson et al. 1990
ProkaryotaBacteroides Biviusn/aNAWiggins et al. 1985
ProkaryotaBacteroides Distasonisn/aNAWiggins et al. 1985
ProkaryotaBacteroides Ovatusn/aNAWiggins et al. 1985
ProkaryotaBacteroides Thetaiotaomicronn/aNAWiggins et al. 1985
ProkaryotaBacteroides Vulgatusn/aNAWiggins et al. 1985
ProkaryotaClostridium Cadaverumn/aNAWiggins et al. 1985
ProkaryotaClostridium Histolyticumn/aNAWiggins et al. 1985
ProkaryotaClostridium Tertiumn/aNAWiggins et al. 1985
ProkaryotaClostridium Bifermentansn/aNAWiggins et al. 1985
ProkaryotaClostridium Fallaxn/aNAWiggins et al. 1985
ProkaryotaClostridium Butyricumn/aNAWiggins et al. 1985
ProkaryotaClostridium Sporogenesn/aNAWiggins et al. 1985
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaPorphyromonas Gingivalisn/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Loescheiin/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Intermedian/aNAKurita-Ochiai et al. 1995
ProkaryotaFusobacterium Nucleatumn/aNAKurita-Ochiai et al. 1995
ProkaryotaActinobacillus Actinomycetemcomitansn/aNAKurita-Ochiai et al. 1995
ProkaryotaCapnocytophaga Ochracean/aNAKurita-Ochiai et al. 1995
ProkaryotaEscherichia Colin/aNABunge et al. 2008
ProkaryotaShigella Flexnerin/aNABunge et al. 2008
ProkaryotaSalmonella Enterican/aNABunge et al. 2008
EukaryotaCandida Tropicalisn/aNABunge et al. 2008
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
EukaryotaTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaMuscodor Albusn/aNACorcuff et al. 2011
ProkaryotaKlebsiella Pneumoniaen/aNAJulak et al. 2003
ProkaryotaStaphylococcus Aureusn/aNAJulak et al. 2003
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaAcinetobacter Baumanniiclinical exudatesJulak et al. 2003
ProkaryotaActinomyces Europaeusclinical exudatesJulak et al. 2003
ProkaryotaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Capillosusclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Pyogenesclinical exudatesJulak et al. 2003
ProkaryotaClostridium Difficileclinical exudatesJulak et al. 2003
ProkaryotaClostridium Perfringensclinical exudatesJulak et al. 2003
ProkaryotaClostridium Ramosumclinical exudatesJulak et al. 2003
ProkaryotaClostridium Septicumclinical exudatesJulak et al. 2003
ProkaryotaEnterococcus Faecalisclinical exudatesJulak et al. 2003
ProkaryotaEubacterium Lentumclinical exudatesJulak et al. 2003
ProkaryotaFusobacterium Simiaeclinical exudatesJulak et al. 2003
ProkaryotaFusobacterium Necrophorumclinical exudatesJulak et al. 2003
ProkaryotaLactobacillus Acidophilusclinical exudatesJulak et al. 2003
ProkaryotaNocardia Sp.clinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Anaerobiusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
ProkaryotaPropionibacterium Acnesclinical exudatesJulak et al. 2003
ProkaryotaPropionibacterium Propionicumclinical exudatesJulak et al. 2003
ProkaryotaProteus Mirabilisclinical exudatesJulak et al. 2003
ProkaryotaStaphylococcus Epidermidisclinical exudatesJulak et al. 2003
ProkaryotaStreptococcus Agalactiaeclinical exudatesJulak et al. 2003
ProkaryotaStreptococcus Pyogenesclinical exudatesJulak et al. 2003
ProkaryotaStreptococcus Viridansclinical exudatesJulak et al. 2003
EukaryotaCandida Albicansclinical exudatesJulak et al. 2003
ProkaryotaStreptococcus Uberismilk of cowsHettinga et al. 2008
ProkaryotaStreptococcus Dysgalactiaemilk of cowsHettinga et al. 2008
ProkaryotaStreptococcus PneumoniaeclinicPreti et al. 2009
ProkaryotaHaemophilus InfluenzaeclinicPreti et al. 2009
EukaryotaSaccharomyces Cerevisiaegrape vineBecher et al. 2012
EukaryotaPenicillium CamembertiNALarsen 1998
EukaryotaPenicillium CaseifulvumNALarsen 1998
ProkaryotaArthrobacter Agilisnarhizosphere of maize plantsVelázquez-Becerra et al. 2011
ProkaryotaPseudomonas Brassicacearumreduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaLactobacillus RhamnosusnaDomiati cheesePogačić et al. 2016
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
ProkaryotaSerratia Sp.NANAAlmeida et al. 2022
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaBacillus VelezensisNANAToral et al. 2021
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
ProkaryotaAcetobacter IndonesiensisNANATran et al. 2022
EukaryotaLentinula EdodesGeng et al. 2024
ProkaryotaLactiplantibacillus PlantarumChen et al. 2023
ProkaryotaLactobacillus PlantarumZhang et al. 2023
ProkaryotaBacillus ThuringiensisKoilybayeva et al. 2023
ProkaryotaBacillus ToyonensisKoilybayeva et al. 2023
ProkaryotaBacillus AcidiproducensKoilybayeva et al. 2023
ProkaryotaBacillus CereusKoilybayeva et al. 2023
ProkaryotaBacillus SafensisKoilybayeva et al. 2023
ProkaryotaLactobacillus PlantarumMa et al. 2023
EukaryotaAspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaTSBSESI-MSno
ProkaryotaStaphylococcus AureusTSBSESI-MSno
ProkaryotaBurkholderia CepaciaTYESIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaEscherichia Colihuman bloodSIFT-MSno
ProkaryotaEscherichia ColiBacT/ALERT FASIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaNeisseria Meningitidishuman bloodSIFT-MSno
ProkaryotaProteus MirabilisTYESIFT-MSno
ProkaryotaPseudomonas Aeruginosahuman bloodSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaStaphylococcus Aureushuman bloodSIFT-MSno
ProkaryotaStaphylococcus AureusTYESIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStreptococcus Pneumoniaehuman bloodSIFT-MSno
ProkaryotaEscherichia ColiBHISPME/GC-MSno
ProkaryotaEscherichia ColiTSBSPME/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaStaphylococcus AureusBHISPME/GC-MSno
ProkaryotaStaphylococcus AureusTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
ProkaryotaKlebsiella Pneumoniaehuman bloodSPME/GCxGC-MSno
ProkaryotaPseudomonas Aeruginosalysogeny brothSPME/GCxGC-MSno
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
EukaryotaAspergillus FumigatusSDA + ElastinTD/GC-MSno
ProkaryotaEscherichia ColiMueller–HintonTD/GC-MSno
ProkaryotaHaemophilus InfluenzaeTryptic soya supp. factors X&VTD/GC-MSno
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
ProkaryotaStreptococcus PneumoniaeTryptic soyaTD/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSASPME, GC-MSno
EukaryotaTrichoderma HarzianumPDA plateSPME-GC-MSno
EukaryotaTrichoderma VirensPDA plateSPME-GC-MSno
EukaryotaTrichoderma Harzianumpotato dextrose agarSPME, GC-MSno
EukaryotaTrichoderma Virenspotato dextrose agarSPME, GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB media, DYGS mediaHS-SPME/GC-MSno
ProkaryotaArthrobacter NicotinovoransLB mediaSPME/GC-MSno
ProkaryotaErwinia PersicinaLB mediaSPME/GC-MSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSB mediaHS-SPME/GC-MSno
EukaryotaMortierella Alpina/globalpinaPD agarPTR-ToF-MSno
EukaryotaMortierella AngustaPD agarPTR-ToF-MSno
EukaryotaMortierella BainieriPD agarPTR-ToF-MSno
EukaryotaLinnemannia ExiguaPD agarPTR-ToF-MSno
EukaryotaLinnemannia GamsiiPD agarPTR-ToF-MSno
EukaryotaMortierella GemmiferaPD agarPTR-ToF-MSno
EukaryotaPodila HorticolaPD agarPTR-ToF-MSno
EukaryotaPodila Humilis/verticilataPD agarPTR-ToF-MSno
EukaryotaLinnemannia HyalinaPD agarPTR-ToF-MSno
EukaryotaEntomortierella ParvisporaPD agarPTR-ToF-MSno
EukaryotaMortierella PseudozygosporaPD agarPTR-ToF-MSno
EukaryotaMortierella SolitariaPD agarPTR-ToF-MSno
EukaryotaMortierella ZonataPD agarPTR-ToF-MSno
ProkaryotaStaphylococcus AureusBHI media, TSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaBacillus VelezensisTSA mediaSPME/GC-MSno
ProkaryotaEscherichia Colirocket lysateHS-SPME/GC-MSno
ProkaryotaBacillus Subtilis1/2 MS mediaSPME/GC-MSno
ProkaryotaBurkholderia TropicaPotato dextrose agarHeadspace trapping/ GC-MSno
ProkaryotaBacillus Sp.n/an/ano
ProkaryotaStaphylococcus Sp.n/an/ano
ProkaryotaClostridium Sp.n/an/ano
ProkaryotaVeillonella Sp.n/an/ano
ProkaryotaBacteroides Fragilisn/an/ano
EukaryotaPenicillium Aurantiogriseumn/an/ano
ProkaryotaBacteroides Biviusn/an/ano
ProkaryotaBacteroides Distasonisn/an/ano
ProkaryotaBacteroides Ovatusn/an/ano
ProkaryotaBacteroides Thetaiotaomicronn/an/ano
ProkaryotaBacteroides Vulgatusn/an/ano
ProkaryotaClostridium Cadaverumn/an/ano
ProkaryotaClostridium Histolyticumn/an/ano
ProkaryotaClostridium Tertiumn/an/ano
ProkaryotaClostridium Bifermentansn/an/ano
ProkaryotaClostridium Fallaxn/an/ano
ProkaryotaClostridium Butyricumn/an/ano
ProkaryotaClostridium Sporogenesn/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaPorphyromonas Gingivalisn/an/ano
ProkaryotaPrevotella Loescheiin/an/ano
ProkaryotaPrevotella Intermedian/an/ano
ProkaryotaFusobacterium Nucleatumn/an/ano
ProkaryotaActinobacillus Actinomycetemcomitansn/an/ano
ProkaryotaCapnocytophaga Ochracean/an/ano
ProkaryotaEscherichia Colin/an/ano
ProkaryotaShigella Flexnerin/an/ano
ProkaryotaSalmonella Enterican/an/ano
EukaryotaCandida Tropicalisn/an/ano
ProkaryotaSerratia Sp.n/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
EukaryotaTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Aestivumn/an/ano
EukaryotaTuber Melanosporumn/an/ano
EukaryotaMuscodor Albusn/aHeadspace sampler/GC-MSno
ProkaryotaKlebsiella PneumoniaeVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS no
ProkaryotaStaphylococcus AureusVF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)HS-SPME/GC-MS no
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaAcinetobacter Baumanniipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaActinomyces Europaeuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Capillosuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEnterococcus Faecalispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaFusobacterium Necrophorumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaLactobacillus Acidophiluspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaNocardia Sp.peptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Anaerobiuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPropionibacterium Acnespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPropionibacterium Propionicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaProteus Mirabilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStaphylococcus Epidermidispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptococcus Agalactiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptococcus Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptococcus Viridanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
EukaryotaCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptococcus UberisGCMS DSQno
ProkaryotaStreptococcus DysgalactiaeGCMS DSQno
ProkaryotaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
EukaryotaSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
EukaryotaPenicillium Camembertino
EukaryotaPenicillium Caseifulvumno
ProkaryotaArthrobacter AgilisLB medium/NA mediumSPME-GC/MSno
ProkaryotaPseudomonas BrassicacearumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaLactobacillus Rhamnosuscurd-based broth mediumGC/MSyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
ProkaryotaSerratia Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaStaphylococcus EquorumSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaStaphylococcus Equorumtryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Atrophaeustryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.Schaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.tryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Velezensistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
EukaryotaWickerhamomyces Anomalusmedium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)SPME with GC-MSno
EukaryotaWickerhamomyces Anomalussolid-state fermentation starter culture DaquSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
ProkaryotaAcetobacter Indonesiensissugared green and black teaHS-SPME-GC/MSno
EukaryotaLentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
ProkaryotaLactobacillus PlantarumHabanero pepperGC–IMSno
ProkaryotaBacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Acidiproducensbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaLactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno
EukaryotaAspergillus Flavusinoculated potato samplesGC-MSno


Heptanoic Acid

Mass-Spectra

Compound Details

Synonymous names
HEPTANOIC ACID
111-14-8
Enanthic acid
n-Heptanoic acid
Oenanthic acid
Enanthylic acid
Heptoic acid
n-Heptylic acid
n-Heptoic acid
Heptylic acid
Oenanthylic acid
1-Hexanecarboxylic acid
Hexacid C-7
FEMA No. 3348
Heptanoic acid (natural)
NSC 2192
CCRIS 6042
enanthoic acid
Hepthlic acid
HSDB 5546
UNII-THE3YNP39D
THE3YNP39D
EINECS 203-838-7
MFCD00004426
Technetium Medronate
BRN 1744723
DTXSID2021600
CHEBI:45571
AI3-02073
Artec ultra conditioning teat dip
HEPTANOIC AICD-
NSC-2192
DTXCID301600
NSC2192
EC 203-838-7
4-02-00-00958 (Beilstein Handbook Reference)
C7:0
sec-Heptanoic acid
101488-09-9
ENANTHIC ACID (USP-RS)
ENANTHIC ACID [USP-RS]
HEPTANOIC-2,2-D2 ACID
CAS-111-14-8
SHV
TESTOSTERONE ENANTATE IMPURITY A (EP IMPURITY)
TESTOSTERONE ENANTATE IMPURITY A [EP IMPURITY]
Heptansaeure
Oenanthsaeure
Cynergy
Hexacid
heptanoic-acid
Artec
WinterCare
Cynergy Barrier
Winter Dip
1-heptanoic acid
Chem-Star Recover
Acid C7 heptanoic
DKL
Heptanoic Acid Anion
Heptanoic--d7 Acid
hexane carboxylic acid
Chem-Star Code Green
Heptanoic acid, 96%
hexane-1-carboxylic acid
Chem-Star Barrier 710
Heptanoic acid, >=97%
SCHEMBL3564
WLN: QV6
5-HEXACID C-7
HEPTANOIC ACID [MI]
NCIOpen2_005395
Heptanoic acid, 97%, FG
Heptanoic acid, natural, FG
MLS002415755
CH3-(CH2)5-COOH
HEPTANOIC ACID [FHFI]
HEPTANOIC ACID [HSDB]
CHEMBL320358
HMS2267D15
Heptanoic acid, analytical standard
AMY41347
Tox21_201830
Tox21_300342
FA 7:0
Heptanoic acid, >=98.0% (GC)
Heptanoic acid, >=99.0% (GC)
LMFA01010007
STL481898
AKOS000119950
DB02938
HEPTANOIC ACID (ENANTIC ACID)
MCULE-1489137568
NCGC00091189-01
NCGC00091189-02
NCGC00091189-03
NCGC00254267-01
NCGC00259379-01
SMR001261667
H0030
NS00010236
EN300-19601
C17714
Q297592
Q-201191
E3F2CC4A-F2B5-4353-8922-355FA750FEAC
F0001-0233
Z104474412
Enanthic Acid, United States Pharmacopeia (USP) Reference Standard
InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9
Microorganism:

Yes

IUPAC nameheptanoic acid
SMILESCCCCCCC(=O)O
InchiInChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
FormulaC7H14O2
PubChem ID8094
Molweight130.18
LogP2.5
Atoms9
Bonds5
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic compounds organic acids
CHEBI-ID45571
Supernatural-IDSN0230635

mVOC Specific Details

Boiling Point
DegreeReference
222.2 °C peer reviewed
Volatilization
A pKa of 4.8(1) indicates heptanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Heptanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.07X10-2 mm Hg(3).
Literature: (1) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution IUPAC Chemical Data Series No.23 NY, NY: Pergamon Press. p. 287 (1979) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of undissociated heptanoic acid is estimated as 490(SRC), using a log Kow of 2.42(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated heptanoic acid is expected to have moderate mobility in soil. The pKa of heptanoic acid is 4.8(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank, Sangster Res Lab, Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution IUPAC Chemical Data Series No.23 NY, NY: Pergamon Press. p. 287 (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.07X10-2 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaBacteroides Fragilisclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Pyogenesclinical exudatesJulak et al. 2003
ProkaryotaClostridium Bifermentansclinical exudatesJulak et al. 2003
ProkaryotaClostridium Difficileclinical exudatesJulak et al. 2003
ProkaryotaClostridium Perfringensclinical exudatesJulak et al. 2003
ProkaryotaClostridium Ramosumclinical exudatesJulak et al. 2003
ProkaryotaClostridium Septicumclinical exudatesJulak et al. 2003
ProkaryotaClostridium Sporogenesclinical exudatesJulak et al. 2003
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
ProkaryotaLactobacillus PlantarumZhang et al. 2023
EukaryotaSaccharomyces CerevisiaePeng et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaBacteroides Fragilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Bifermentanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Sporogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
ProkaryotaLactobacillus PlantarumHabanero pepperGC–IMSno
EukaryotaSaccharomyces Cerevisiaesea buckthorn juiceHS-SPME-GC–MS/UHPLC–MSno


Tetradecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Tetradecanoic acid
MYRISTIC ACID
544-63-8
n-Tetradecanoic acid
Crodacid
n-Tetradecan-1-oic acid
n-Tetradecoic acid
1-Tridecanecarboxylic acid
Myristate
Hydrofol acid 1495
Myristinsaeure
Univol U 316S
Emery 655
tetradecoic acid
Hystrene 9014
Myristic acid, pure
FEMA No. 2764
Myristic acid (natural)
acide tetradecanoique
n-Myristic acid
NSC 5028
CCRIS 4724
HSDB 5686
Philacid 1400
C14:0
Prifac 2942
CH3-[CH2]12-COOH
CHEBI:28875
AI3-15381
NSC-5028
1-tetradecanecarboxylic acid
EINECS 208-875-2
PHILACID-1400
UNII-0I3V7S25AW
PRIFRAC-2942
BRN 0508624
0I3V7S25AW
DTXSID6021666
Edenor C 14
Acid, Myristic
MyristicAcid-13C14
CHEMBL111077
DTXCID501666
MYRISTIC-14-13C ACID
NSC5028
4-02-00-01126 (Beilstein Handbook Reference)
MFCD00002744
FA 14:0
n-tetradecan-1-oate
MYRISTIC ACID (II)
MYRISTIC ACID [II]
32112-52-0
MYRISTIC ACID (MART.)
MYRISTIC ACID [MART.]
MYRISTIC ACID (USP-RS)
MYRISTIC ACID [USP-RS]
CH3-(CH2)12-COOH
CAS-544-63-8
Acid, Tetradecanoic
Myristic acid [NF]
62217-70-3
myristoate
myristoic acid
n-Tetradecanoate
Tetradecanoicacid
3usx
Myristic acid pure
fatty acid 14:0
Hystrene 9514
TETRADECANSAEURE
1-Tridecanecarboxylate
ACIDO MYNISTICO
MAGNESIUMARSENATE
Myristic acid, 95%
Myristic acid, natural
tridecanecarboxylic acid
Myristic acid (8CI)
Myristic Acid, Reagent
3v2n
3w9k
Myristic acid, puriss.
Univol U 3165
Myristic acid, ?99%
Tetradecanoic acid (9CI)
bmse000737
Epitope ID:176772
MYRISTIC ACID [MI]
SCHEMBL6374
MYRISTIC ACID [FCC]
MYRISTIC ACID [FHFI]
MYRISTIC ACID [HSDB]
MYRISTIC ACID [INCI]
MLS002152942
WLN: QV13
Tetradecanoic (Myristic) acid
GTPL2806
NAA 104
NAA 142
IS_D27-TETRADECANOIC ACID
HMS3039E15
HMS3648O20
Myristic acid, analytical standard
HY-N2041
EINECS 250-924-5
Myristic acid, >=98.0% (GC)
Tox21_201852
Tox21_302781
BDBM50147581
LMFA01010014
s5617
STL185697
Myristic acid, >=95%, FCC, FG
Myristic acid, Sigma Grade, >=99%
AKOS009156714
CCG-266785
DB08231
DS-3833
MCULE-9671122893
NSC 122834
NCGC00091068-01
NCGC00091068-02
NCGC00091068-03
NCGC00256547-01
NCGC00259401-01
AC-34674
BP-27915
SMR001224536
CS-0018531
M0476
NS00010444
EN300-78099
C06424
G74510
Myristic acid, Vetec(TM) reagent grade, 98%
Q422658
SR-01000854525
MYRISTIC ACID (CONSTITUENT OF SAW PALMETTO)
SR-01000854525-3
W-109088
F8889-5016
Z1954802504
EDAE4876-C383-4AD4-A419-10C0550931DB
MYRISTIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]
Myristic acid, United States Pharmacopeia (USP) Reference Standard
Tetradecanoic acid; 1-Tridecanecarboxylic acid; n-Tetradecanoic acid
Myristic acid, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC nametetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
FormulaC14H28O2
PubChem ID11005
Molweight228.37
LogP5.3
Atoms16
Bonds12
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID28875
Supernatural-IDSN0360365

mVOC Specific Details

Boiling Point
DegreeReference
326.2 °C peer reviewed
Volatilization
A pKa of 4.90(1) indicates myristic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Myristic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.4X10-6 mm Hg(3).
Literature: (1) Barratt MD; Toxicol In Vitro 10:85-94 (1996) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Domination. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub. Corp 4 Vol (1989)
Soil Adsorption
The Koc of myristic acid is estimated as 50,000 fro the free acid(SRC), using a log Kow of 6.11(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated myristic acid is expected to be immobile in soil. The pKa of myristic acid is 4.90(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank, Sangster Res Lab, Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Barratt MD; Toxicol In Vitro 10:85-94 (1996) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.40X10-6 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 22162
MS-MS Spectrum 201392
MS-MS Spectrum 22161
MS-MS Spectrum 4684 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 21182
MS-MS Spectrum 22735
MS-MS Spectrum 4683 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 20611
MS-MS Spectrum 4682 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201390
MS-MS Spectrum 22734
MS-MS Spectrum 1150 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 22733
MS-MS Spectrum 201389
MS-MS Spectrum 20609
MS-MS Spectrum 21183
MS-MS Spectrum 4686 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 22160
MS-MS Spectrum 201388
MS-MS Spectrum 201391
MS-MS Spectrum 4685 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 21184
MS-MS Spectrum 201387
MS-MS Spectrum 1151 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 20610
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
ProkaryotaBacillus Subtilisantibacterialsoil Malaysia and Tibet, China General Microbial culture center CGMCCXie et al. 2018
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesCampos Ziegenbein et al. 2006
ProkaryotaPrevotella Buccaen/aNABrondz and Olsen 1991
ProkaryotaPrevotella Orisn/aNABrondz and Olsen 1991
ProkaryotaPrevotella Oralisn/aNABrondz and Olsen 1991
ProkaryotaPrevotella Disiensn/aNABrondz and Olsen 1991
ProkaryotaPrevotella Veroralisn/aNABrondz and Olsen 1991
ProkaryotaPrevotella Heparinolyticusn/aNABrondz and Olsen 1991
ProkaryotaBacteroides Fragilisn/aNABrondz and Olsen 1991
ProkaryotaPorphyromonas Endodontalisn/aNABrondz and Olsen 1991
ProkaryotaBacteroides Gracilisn/aNABrondz and Olsen 1991
ProkaryotaCampylobacter Fetusn/aNABrondz and Olsen 1991
ProkaryotaBacteroides Ureolyticusn/aNABrondz and Olsen 1991
ProkaryotaWolinella Succinogenesn/aNABrondz and Olsen 1991
ProkaryotaWolinella Curvan/aNABrondz and Olsen 1991
ProkaryotaWolinella Rectan/aNABrondz and Olsen 1991
ProkaryotaStreptomycetes Sp.n/aNAStritzke et al. 2004
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaBurkholderia Andropogonisn/aNABlom et al. 2011
ProkaryotaBurkholderia Graminisn/aNABlom et al. 2011
ProkaryotaBurkholderia Latan/aNABlom et al. 2011
ProkaryotaBurkholderia Pyrrocinian/aNABlom et al. 2011
ProkaryotaBurkholderia Tropican/aNABlom et al. 2011
ProkaryotaPseudomonas Chlororaphisn/aNABlom et al. 2011
ProkaryotaPseudomonas Fluorescensn/aNABlom et al. 2011
ProkaryotaPseudomonas Putidan/aNABlom et al. 2011
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
ProkaryotaBacillus SubtilisNANALee et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
ProkaryotaBacillus SubtilisLBSPME-GC-MSyes
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaSpongiporus LeucomallellusnaGC/MSno
ProkaryotaPrevotella Buccaen/an/ano
ProkaryotaPrevotella Orisn/an/ano
ProkaryotaPrevotella Oralisn/an/ano
ProkaryotaPrevotella Disiensn/an/ano
ProkaryotaPrevotella Veroralisn/an/ano
ProkaryotaPrevotella Heparinolyticusn/an/ano
ProkaryotaBacteroides Fragilisn/an/ano
ProkaryotaPorphyromonas Endodontalisn/an/ano
ProkaryotaBacteroides Gracilisn/an/ano
ProkaryotaCampylobacter Fetusn/an/ano
ProkaryotaBacteroides Ureolyticusn/an/ano
ProkaryotaWolinella Succinogenesn/an/ano
ProkaryotaWolinella Curvan/an/ano
ProkaryotaWolinella Rectan/an/ano
ProkaryotaStreptomycetes Sp.n/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaBurkholderia AndropogonisMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GraminisMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia LataMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PyrrociniaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia TropicaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas ChlororaphisMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas FluorescensMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas PutidaMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno


Hexanoic Acid

Mass-Spectra

Compound Details

Synonymous names
HEXANOIC ACID
Caproic acid
142-62-1
n-Caproic acid
n-Hexanoic acid
Capronic acid
Butylacetic acid
Pentylformic acid
1-Hexanoic acid
Hexoic acid
n-Hexylic acid
n-Hexoic acid
Pentiformic acid
1-Pentanecarboxylic acid
Pentanecarboxylic acid
Hexacid 698
Hexylic acid
Kyselina kapronova
Hexanoic acid (natural)
FEMA No. 2559
Acid C6
NSC 8266
CCRIS 1347
HSDB 6813
EINECS 205-550-7
UNII-1F8SN134MX
BRN 0773837
1F8SN134MX
C6:0
DTXSID7021607
CHEBI:30776
AI3-07701
NSC8266
NSC-8266
MFCD00004421
NCIOpen2_005355
CHEMBL14184
CH3-[CH2]4-COOH
DTXCID101607
68603-84-9
1-PENTANE CARBOXYLIC ACID
EC 205-550-7
butylacetate
capronate
hexylate
pentylformate
4-02-00-00917 (Beilstein Handbook Reference)
hexanoic acid (caproic acid)
n-caproate
n-hexoate
n-hexylate
NSC-35598
HEXANOIC ACID (CAPROIC ACID)
1-hexanoate
1-pentanecarboxylate
70248-25-8
CH3-(CH2)4-COOH
Kyselina kapronova [Czech]
CAS-142-62-1
58454-02-7
UN2829
Hexanoic
hexansäure
2-Butylacetic acid
6NA
EINECS 274-509-3
fatty acid 6:0
Caproic Acid,(S)
ethyl 4-butanoic acid
Hexanoic acid, 99%
methyl 5-pentanoic acid
Pentane-1-carboxylic acid
Hexanoic acid, >=99%
n-C5H11COOH
Hexanoic acid Caproic acid
bmse000351
SCHEMBL3867
WLN: QV5
CH3(CH2)4COOH
CAPROIC ACID [HSDB]
CAPROIC ACID [INCI]
HEXANOIC ACID [FCC]
HEXANOIC ACID [FHFI]
N-CAPROIC ACID [MI]
Propyl, 3-carboxy-1-ethyl-
BDBM16433
DTXSID301311019
Hexanoic acid, analytical standard
STR10048
EINECS 267-013-3
EINECS 271-676-4
Tox21_201517
Tox21_300406
FA 6:0
LMFA01010006
Hexanoic acid, >=98%, FCC, FG
AKOS000119844
FA(6:0)
MCULE-1671810139
Caproic acid [UN2829] [Corrosive]
Hexanoic acid, natural, >=98%, FCC
NCGC00248020-01
NCGC00248020-02
NCGC00254504-01
NCGC00259067-01
Hexanoic acid, purum, >=98.0% (GC)
Hexanoic acid 10 microg/mL in Acetonitrile
H0105
Hexanoic acid, natural, >=98%, FCC, FG
NS00003820
EN300-21589
C01585
EC 271-676-4
CAPROIC ACID (CONSTITUENT OF SAW PALMETTO)
Q422597
J-007673
25401AB4-1ECB-481F-AC91-EAAFC9329BDD
CAPROIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]
Z104503532
InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8
56279-38-0
Microorganism:

Yes

IUPAC namehexanoic acid
SMILESCCCCCC(=O)O
InchiInChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
FormulaC6H12O2
PubChem ID8892
Molweight116.16
LogP1.9
Atoms8
Bonds4
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID30776
Supernatural-IDSN0096264

mVOC Specific Details

Boiling Point
DegreeReference
205.8 °C peer reviewed
Volatilization
The pKa of hexanoic acid is 4.88(1), indicating that this compound will exist predominantly as an anion under environmental conditions. Volatilization will not occur from water and moist soils since anions do not volatilize(SRC). Hexanoic acid is not expected to volatilize from dry soil surfaces(SRC), based upon an extrapolated vapor pressure of 0.0435 mm Hg at 25 deg C(2).
Literature: (1) Riddick, JA et al;. Techniques of Chemistry 4th ed Volume II. Organic Solvents. New York, NY: John Wiley and Sons, pp 372 (1985)(2) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals: Data Compilation, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
Koc values of 26, 24 and 37 have been experimentally measured, for an acidic forest soil (pH 2.8, 4.85% organic carbon), agricultural soil (pH 6.7, 1.25% organic carbon), and a lake sediment (pH 7.1, 1.58% organic carbon), respectively(1). According to a classification scheme(2), these measured Koc values suggest that hexanoic acid is very highly mobile in soil(SRC). In addition, the pKa of hexanoic acid is 4.88(3), indicating that this compound will primarily exist as an anion in the environment, and anions generally possess high mobility in soil(4).
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Riddick, JA et al;. Techniques of Chemistry 4th ed Volume II. Organic Solvents. New York, NY: John Wiley and Sons, pp 372 (1985) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
0.0435 mm at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaEscherichia ColiNANADixon et al. 2022
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
EukaryotaGoffeauzyma Gilvescensinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaCystobasidium Laryngisinhibitory and promoting effects on the growth of different microorganismsisolate from Cerasticum arcticum, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaEscherichia Colipromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaPeptococcus Nigerclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Anaerobiusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
EukaryotaCandida Albicansclinical exudatesJulak et al. 2003
ProkaryotaStreptomyces Sp.n/aNASchulz and Dickschat 2007
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaLactobacillus ParacaseinaMajorero cheesePogačić et al. 2016
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesCampos Ziegenbein et al. 2006
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaBacillus ThuringiensisKoilybayeva et al. 2023
EukaryotaSaccharomyces CerevisiaeJi et al. 2024
ProkaryotaLactobacillus PlantarumMa et al. 2023
ProkaryotaPediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
EukaryotaGoffeauzyma Gilvescensartificial nectar mediaGC-MSno
EukaryotaCystobasidium Laryngisartificial nectar mediaGC-MSno
ProkaryotaClostridium Sp.n/an/ano
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
ProkaryotaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Anaerobiuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
EukaryotaCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaLactobacillus Paracaseicurd-based broth mediumGC/MSyes
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaSpongiporus LeucomallellusnaGC/MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
EukaryotaWickerhamomyces Anomalusmedium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)SPME with GC-MSno
EukaryotaWickerhamomyces Anomalussolid-state fermentation starter culture DaquSPME coupled with GC-MSno
ProkaryotaBacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
EukaryotaSaccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno
ProkaryotaLactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno
ProkaryotaPediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


Nonanoic Acid

Mass-Spectra

Compound Details

Synonymous names
NONANOIC ACID
Pelargonic acid
112-05-0
n-Nonanoic acid
Nonoic acid
Nonylic acid
Pelargic acid
1-Octanecarboxylic acid
n-Nonylic acid
n-Nonoic acid
Pelargon
Nonanoate
Cirrasol 185A
Hexacid C-9
Emfac 1202
68937-75-7
1-nonanoic acid
FEMA No. 2784
Nonansaeure
Pelargonsaeure
pergonic acid
MFCD00004433
nonoate
NSC 62787
Nonanoic Acid Anion
CHEBI:29019
CH3-[CH2]7-COOH
DTXSID3021641
97SEH7577T
pergonate
n-nonanoate
NSC-62787
1-nonanoate
C9:0
1-octanecarboxylate
Pelargon [Russian]
DTXCID901641
1-Octanecarboxyic acid
CAS-112-05-0
NSC-65450
NSC-65455
HSDB 5554
EINECS 203-931-2
EPA Pesticide Chemical Code 217500
BRN 1752351
n-Pelargonate
UNII-97SEH7577T
AI3-04164
n-Nonylate
n-Nonoate
?Nonanoic acid
n-pelargonic acid
KNA
EINECS 273-086-2
Acid C9
GRANTRICO
THINEX
Nonanoic acid, 96%
3sz1
Emery's L-114
Nonanoic acid, ?99%
Emery 1202
Emery 1203
octane-1-carboxylic acid
Nonanoic acid, >=97%
bmse000499
EC 203-931-2
EC 273-086-2
WLN: QV8
NCIOpen2_000142
NCIOpen2_000179
NCIOpen2_001763
NCIOpen2_002882
NCIOpen2_003483
NONANOIC ACID [FCC]
SCHEMBL21966
Emery 1202 (Salt/Mix)
NONANOIC ACID [FHFI]
NONANOIC ACID [HSDB]
PELARGONIC ACID [MI]
4-02-00-01018 (Beilstein Handbook Reference)
MLS001066339
PELARGONIC ACID [INCI]
CHEMBL108436
Nonanoic acid, >=96%, FG
QSPL 030
HMS2269L08
Nonanoic acid, analytical standard
HY-N7057
Nonanoic acid, natural, 98%, FG
NSC62787
Tox21_202426
Tox21_300022
BBL027459
BDBM50556776
FA 9:0
LMFA01010009
s4949
STL372710
AKOS000118981
NONANOIC ACID MFC9 H18 O2
CCG-231471
MCULE-4736597375
NCGC00164328-01
NCGC00164328-02
NCGC00164328-03
NCGC00253958-01
NCGC00259975-01
BP-27910
SMR000112203
VS-08541
CS-0076036
N0288
NS00009752
P0952
EN300-19260
C01601
A802476
Q369777
Q-201488
F0001-2447
Z104473336
F57B4D17-8824-403B-AE1B-FA425608BB39
InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11
Microorganism:

Yes

IUPAC namenonanoic acid
SMILESCCCCCCCCC(=O)O
InchiInChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
FormulaC9H18O2
PubChem ID8158
Molweight158.24
LogP3.5
Atoms11
Bonds7
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID29019
Supernatural-IDSN0081430

mVOC Specific Details

Boiling Point
DegreeReference
254.5 deg CLide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-398
Volatilization
A pKa of 4.95(1) indicates nonanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Nonanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.65X10-3 mm Hg(3).
Literature: (1) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., Washington, DC: Taylor & Francis, Vol 4 (1995)
Soil Adsorption
The Koc of undissociated nonanoic acid is estimated as 1,700 for the free acid(SRC), using a log Kow of 3.42(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated nonanoic acid is expected to have low mobility in soil. The pKa of nonanoic acid is 4.95(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank, Sangster Res Lab, Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.65X10-3 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 4715 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 4721 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 14196
MS-MS Spectrum 201705
MS-MS Spectrum 14197
MS-MS Spectrum 4716 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 1194 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4720 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 4719 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 7525
MS-MS Spectrum 14195
MS-MS Spectrum 4718 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 1193 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 7524
MS-MS Spectrum 4717 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 7523
MS-MS Spectrum 1195 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaEscherichia Colipromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
ProkaryotaAlpha ProteobacteriaStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.NAPonnusamy et al. 2008
ProkaryotaGamma ProteobacteriaStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.NAPonnusamy et al. 2008
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
ProkaryotaBacillus SubtilisNANALee et al. 2023
ProkaryotaBacillus ThuringiensisKoilybayeva et al. 2023
ProkaryotaBacillus ToyonensisKoilybayeva et al. 2023
ProkaryotaBacillus AcidiproducensKoilybayeva et al. 2023
ProkaryotaBacillus CereusKoilybayeva et al. 2023
ProkaryotaBacillus SafensisKoilybayeva et al. 2023
ProkaryotaPediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
EukaryotaGanoderma LucidumnaGC/MSno
ProkaryotaAlpha Proteobacterian/an/ano
ProkaryotaGamma Proteobacterian/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
ProkaryotaBacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Acidiproducensbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaPediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


Pentanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Valeric acid
PENTANOIC ACID
n-Valeric acid
109-52-4
n-Pentanoic acid
Valerianic acid
1-Butanecarboxylic acid
Propylacetic acid
Butanecarboxylic acid
pentoic acid
Kyselina valerova
VALERIC ACID, N-
Valeric acid, normal
Valeriansaeure
n-Pentanoate
FEMA No. 3101
Kyselina valerova [Czech]
NSC 406833
HSDB 5390
n-Valerate
UNII-GZK92PJM7B
GZK92PJM7B
1-pentanoic acid
EINECS 203-677-2
n-BuCOOH
BRN 0969454
Pentanoic--d4 Acid
DTXSID7021655
CHEBI:17418
AI3-08657
Pentanoic acid-1-13C
64118-37-2
n-C4H9COOH
MFCD00004413
NSC-406833
CH3-[CH2]3-COOH
DTXCID801655
EC 203-677-2
4-02-00-00868 (Beilstein Handbook Reference)
NCGC00183281-01
C5:0
CH3-(CH2)3-COOH
VALERIC ACID (MART.)
VALERIC ACID [MART.]
VALERICACID
CAS-109-52-4
SHF
VALPROIC ACID IMPURITY A (EP IMPURITY)
VALPROIC ACID IMPURITY A [EP IMPURITY]
Butane-1-carboxylic acid
pentoate
Valerianate
Valeriansaure
Butanecarboxylate
1-pentanoate
1ylv
Pentanoic Acid; Valproic Acid Imp. A (EP); Valeric Acid; Valproic Acid Impurity A
1-Butanecarboxylate
Valeric acid normal
Valeric acid, 99%
Valeric acid, >=99%
bmse000345
Pentanoic acid Valeric acid
SCHEMBL5886
VALERIC ACID [FCC]
WLN: QV4
VALERIC ACID [FHFI]
N-VALERIC ACID [MI]
MLS001066335
PENTANOIC ACID [HSDB]
Pentanoic Acid (Valeric Acid)
CHEMBL268736
GTPL1061
DTXSID70217623
Valeric acid ( Pentanoic acid )
Valeric acid, analytical standard
HMS2267A03
HY-N6056
Tox21_113414
Tox21_201561
Tox21_303030
FA 5:0
LMFA01010005
NSC406833
STL169350
Valeric acid, >=99%, FCC, FG
AKOS000118960
DB02406
MCULE-2333640078
NCGC00183281-02
NCGC00183281-03
NCGC00256597-01
NCGC00259110-01
BS-42203
SMR000471834
CS-0032261
NS00003555
V0003
EN300-19254
Valeric acid, pharmaceutical impurity standard
C00803
Q407796
J-002298
F2191-0105
Z104473312
InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7
67291-18-3
Microorganism:

Yes

IUPAC namepentanoic acid
SMILESCCCCC(=O)O
InchiInChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
FormulaC5H10O2
PubChem ID7991
Molweight102.13
LogP1.4
Atoms7
Bonds3
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID17418
Supernatural-IDSN0252634

mVOC Specific Details

Boiling Point
DegreeReference
186 °C peer reviewed
Volatilization
The Henry's Law constant for n-pentanoic acid is 4.72X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that n-pentanoic acid is expected to be essentially nonvolatile from water surfaces(2). Volatilization of the ionized form from water surfaces is not expected to be an important fate process(SRC). Pentanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.96X10-1 mm Hg(3).
Literature: (1) Khan I et al; J Atmos Chem 22:285-302 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of n-pentanoic acid is estimated as 140(SRC), using a log Kow of 1.39(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-pentanoic acid is expected to have high mobility in soil. In aqueous solution, n-pentanoic acid adsorbed 15.4 and 37.9% onto the clay minerals kaolinite and montmorillonite, respectively, after 144 hours at 22 deg C(4). The pKa of n-pentanoic acid is 4.84(5), indicating that this compound will partially exist in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(6).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Stearic Constants. ACS Prof Ref Book. Heller SR (consult ed) Washington, DC: Amer Chem Soc p. 14 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983) (4) Hemphill L, Swanson WS; Sorption of Organic Acids by Pure Clay Minerals in Aqueous Solution, Proc of the 18th Industrial Waste Conf, Eng Bull Purdue U, Lafayette, IN 18: 204-17 (1964) (5) Dean JA; Handbook of Organic Chemistry; New York, NY: McGraw-Hill, Inc pp. 8-45 (1987) (6) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.96X10-1 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 1254 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179390
MS-MS Spectrum 4791 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 181718
MS-MS Spectrum 4788 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 1253 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179388
MS-MS Spectrum 1255 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201714
MS-MS Spectrum 4789 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 181716
MS-MS Spectrum 181717
MS-MS Spectrum 179389
MS-MS Spectrum 4787 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 4790 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 4792 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4786 - EI-B (HITACHI RMU-6M) Positive
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
ProkaryotaPseudomonas Azotoformansstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
EukaryotaDebaryomyces Hanseniiinhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaGoffeauzyma Gilvescensinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaSporidiobolus Salmonicolorinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaCryptococcus Sp.inhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaVishniacozyma Victoriaeinhibitory and promoting effects on the growth of different microorganismsisolate from Dryas octopetala, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaCystobasidium Laryngisinhibitory and promoting effects on the growth of different microorganismsisolate from Cerasticum arcticum, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaPorphyromonas GingivalisInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaPrevotella LoescheiiInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaFusobacterium NucleatumInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaClostridium Sporogenesn/aNAWiggins et al. 1985
ProkaryotaPorphyromonas Gingivalisn/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Loescheiin/aNAKurita-Ochiai et al. 1995
ProkaryotaFusobacterium Nucleatumn/aNAKurita-Ochiai et al. 1995
ProkaryotaFusobacterium Simiaeclinical exudatesJulak et al. 2003
ProkaryotaFusobacterium Necrophorumclinical exudatesJulak et al. 2003
ProkaryotaPeptococcus Nigerclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Anaerobiusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
EukaryotaCandida Albicansclinical exudatesJulak et al. 2003
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
EukaryotaHanseniaspora UvarumNANAGe et al. 2021
EukaryotaSaccharomycopsis CrataegensisNANAGe et al. 2021
EukaryotaMetschnikowia PulcherrimaNANAGe et al. 2021
EukaryotaPichia KluyveriNANAGe et al. 2021
EukaryotaRhodosporidiobolus LusitaniaeNANAGe et al. 2021
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaHanseniaspora ValbyensisNANATran et al. 2022
ProkaryotaBacillus ToyonensisKoilybayeva et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
ProkaryotaPseudomonas AzotoformansMR-VP (Methyl Red-Vogos Proskeur) media, M+S (Murashige and Skoog) mediaSPME/GC-MSno
EukaryotaDebaryomyces Hanseniiartificial nectar mediaGC-MSno
EukaryotaGoffeauzyma Gilvescensartificial nectar mediaGC-MSno
EukaryotaSporidiobolus Salmonicolorartificial nectar mediaGC-MSno
EukaryotaCryptococcus Sp.artificial nectar mediaGC-MSno
EukaryotaVishniacozyma Victoriaeartificial nectar mediaGC-MSno
EukaryotaCystobasidium Laryngisartificial nectar mediaGC-MSno
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
ProkaryotaClostridium Sp.n/an/ano
ProkaryotaPorphyromonas Gingivalisn/an/ano
ProkaryotaPrevotella Loescheiin/an/ano
ProkaryotaFusobacterium Nucleatumn/an/ano
ProkaryotaClostridium Sporogenesn/an/ano
ProkaryotaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaFusobacterium Necrophorumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Anaerobiuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
EukaryotaCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaHanseniaspora Uvarumgrape juiceLC-15C HPLCno
EukaryotaSaccharomycopsis Crataegensisgrape juiceLC-15C HPLCno
EukaryotaMetschnikowia Pulcherrimagrape juiceLC-15C HPLCno
EukaryotaPichia Kluyverigrape juiceLC-15C HPLCno
EukaryotaRhodosporidiobolus Lusitaniaegrape juiceLC-15C HPLCno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
EukaryotaHanseniaspora Valbyensissugared green and black teaHS-SPME-GC/MSno
ProkaryotaBacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno


Dodecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
lauric acid
DODECANOIC ACID
143-07-7
n-Dodecanoic acid
Dodecylic acid
Vulvic acid
Laurostearic acid
Dodecoic acid
Duodecylic acid
1-Undecanecarboxylic acid
Aliphat No. 4
Ninol AA62 Extra
Wecoline 1295
Hydrofol acid 1255
Hydrofol acid 1295
Duodecyclic acid
Hystrene 9512
Univol U-314
Lauric acid, pure
Dodecylcarboxylate
Lauric acid (natural)
Laurinsaeure
Undecane-1-carboxylic acid
ABL
NSC-5026
FEMA No. 2614
laurate
C-1297
Philacid 1200
CCRIS 669
C12:0
Emery 651
Lunac L 70
CHEBI:30805
HSDB 6814
EINECS 205-582-1
UNII-1160N9NU9U
BRN 1099477
n-Dodecanoate
Kortacid 1299
Dodecanoic Acid Anion
DTXSID5021590
Prifrac 2920
AI3-00112
Lunac L 98
Univol U 314
Prifac 2920
1160N9NU9U
MFCD00002736
DAO
DTXCID801590
CH3-[CH2]10-COOH
NSC5026
EC 205-582-1
dodecylate
laurostearate
vulvate
4-02-00-01082 (Beilstein Handbook Reference)
DODECANOIC ACID (LAURIC ACID)
1-undecanecarboxylate
LAURIC ACID (USP-RS)
LAURIC ACID [USP-RS]
CH3-(CH2)10-COOH
8000-62-2
CAS-143-07-7
SMR001253907
laurinsaure
dodecanic acid
Nuvail
lauric-acid
Acide Laurique
n-Dodecanoicacid
3uil
Lauric acid (NF)
DODECANOICACID
fatty acid 12:0
Lauric Acid, Reagent
Nissan NAA 122
Emery 650
Dodecanoic acid, 98%
Dodecanoic acid, 99%
Guaranteed Reagent,99%
Dodecanoic (Lauric) acid
LAURIC ACID [MI]
bmse000509
LAURIC ACID [FCC]
LAURIC ACID [FHFI]
LAURIC ACID [INCI]
SCHEMBL5895
NCIOpen2_009480
MLS002177807
MLS002415737
WLN: QV11
Dodecanoic acid (lauric acid)
LAURIC ACID [WHO-DD]
Dodecanoic acid, >=99.5%
Edenor C 1298-100
DODECANOIC ACID [HSDB]
CHEMBL108766
GTPL5534
NAA 122
NAA 312
HMS2268C14
HMS3649N06
HY-Y0366
STR08039
Dodecanoic acid, analytical standard
Lauric acid, >=98%, FCC, FG
Tox21_202149
Tox21_303010
BDBM50180948
LMFA01010012
s4726
STL281860
AKOS000277433
CCG-266587
DB03017
FA 12:0
MCULE-2795129925
HYDROFOL ACID 1255 OR 1295
NCGC00090919-01
NCGC00090919-02
NCGC00090919-03
NCGC00256486-01
NCGC00259698-01
AC-16451
BP-27913
Dodecanoic acid, >=99% (GC/titration)
LAU
Dodecanoic acid, purum, >=96.0% (GC)
Lauric acid, natural, >=98%, FCC, FG
CS-0015078
L0011
NS00008441
EN300-19951
C02679
D10714
A808010
LAURIC ACID (CONSTITUENT OF SAW PALMETTO)
Q422627
SR-01000838338
J-007739
SR-01000838338-3
F0001-0507
LAURIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]
Z104476194
76C2A2EB-E8BA-40A6-8032-40A98625ED7B
Lauric acid, European Pharmacopoeia (EP) Reference Standard
Lauric acid, United States Pharmacopeia (USP) Reference Standard
Lauric Acid, Pharmaceutical Secondary Standard; Certified Reference Material
203714-07-2
7632-48-6
InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14
Microorganism:

Yes

IUPAC namedodecanoic acid
SMILESCCCCCCCCCCCC(=O)O
InchiInChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
FormulaC12H24O2
PubChem ID3893
Molweight200.32
LogP4.2
Atoms14
Bonds10
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID30805
Supernatural-IDSN0291218

mVOC Specific Details

Boiling Point
DegreeReference
91.4 °C peer reviewed
Volatilization
A pKa of 5.3(1) indicates dodecanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Dodecanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.6X10-5 mm Hg(3).
Literature: (1) Serjeant EP, Dempsey B; IUPAC Chemical Data Series No 23 NY, NY: Pergamon Press (1979) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)
Soil Adsorption
The Koc of undissociated dodecanoic acid is estimated as 7,600 for the free acid(SRC), using a log Kow of 4.60(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated dodecanoic acid is expected to be immobile in soil. The pKa of dodecanoic acid is 5.3(4) , indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; IUPAC Chemical Data Series No 23 NY, NY: Pergamon Press (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.6X10-5 mm Hg at 25 deg C (extrapolated)Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)
MS-Links
MS-MS Spectrum 20821
MS-MS Spectrum 4272 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4269 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4268 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 20732
MS-MS Spectrum 20819
MS-MS Spectrum 870 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4270 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 22370
MS-MS Spectrum 22372
MS-MS Spectrum 20734
MS-MS Spectrum 4266 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 20733
MS-MS Spectrum 22283
MS-MS Spectrum 4271 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 871 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 22371
MS-MS Spectrum 22285
MS-MS Spectrum 872 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 20820
MS-MS Spectrum 4267 - EI-B (JEOL JMS-AX-505-H) Positive
MS-MS Spectrum 22284
MS-MS Spectrum 201650
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_N105426_9CB7
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_N105426_B8BB
Massbank Spectrum MSBNK-Athens_Univ-AU507901
Massbank Spectrum MSBNK-Athens_Univ-AU507902
Massbank Spectrum MSBNK-Athens_Univ-AU507903
Massbank Spectrum MSBNK-Athens_Univ-AU507904
Massbank Spectrum MSBNK-Athens_Univ-AU507905
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009203
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009571
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP011337
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP011566
Massbank Spectrum MSBNK-GL_Sciences_Inc-GLS00130
Massbank Spectrum MSBNK-Keio_Univ-KO001285
Massbank Spectrum MSBNK-Keio_Univ-KO001286
Massbank Spectrum MSBNK-Keio_Univ-KO001287
Massbank Spectrum MSBNK-Keio_Univ-KO001288
Massbank Spectrum MSBNK-Keio_Univ-KO001289
Massbank Spectrum MSBNK-Osaka_Univ-OUF00300

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaLactobacillus PlantarumNAYang et al. 2022
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
ProkaryotaBacteroides Gracilisn/aNABrondz and Olsen 1991
ProkaryotaCampylobacter Fetusn/aNABrondz and Olsen 1991
ProkaryotaBacteroides Ureolyticusn/aNABrondz and Olsen 1991
ProkaryotaWolinella Succinogenesn/aNABrondz and Olsen 1991
ProkaryotaWolinella Curvan/aNABrondz and Olsen 1991
ProkaryotaWolinella Rectan/aNABrondz and Olsen 1991
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaBurkholderia Andropogonisn/aNABlom et al. 2011
ProkaryotaBacillus Cereusn/aNABlom et al. 2011
ProkaryotaBurkholderia Anthinan/aNABlom et al. 2011
ProkaryotaBurkholderia Caryophyllin/aNABlom et al. 2011
ProkaryotaBurkholderia Gladiolin/aNABlom et al. 2011
ProkaryotaBurkholderia Latan/aNABlom et al. 2011
ProkaryotaBurkholderia Tropican/aNABlom et al. 2011
ProkaryotaCellulomonas Udan/aNABlom et al. 2011
ProkaryotaCupriavidus Necatorn/aNABlom et al. 2011
ProkaryotaEscherichia Colin/aNABlom et al. 2011
ProkaryotaLimnobacter Thiooxidansn/aNABlom et al. 2011
ProkaryotaPandoraea Norimbergensisn/aNABlom et al. 2011
ProkaryotaPseudomonas Putidan/aNABlom et al. 2011
ProkaryotaSerratia Plymuthican/aNABlom et al. 2011
ProkaryotaSerratia Entomophilan/aNABlom et al. 2011
ProkaryotaBacillus Subtilisantibacterialsoil Malaysia and Tibet, China General Microbial culture center CGMCCXie et al. 2018
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaSaccharomyces EubayanusNANAUrbina et al. 2020
ProkaryotaLactiplantibacillus PlantarumChen et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus Plantarumginkgo biloba kernel juicetriple quadrupole GC-MSno
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
ProkaryotaBacteroides Gracilisn/an/ano
ProkaryotaCampylobacter Fetusn/an/ano
ProkaryotaBacteroides Ureolyticusn/an/ano
ProkaryotaWolinella Succinogenesn/an/ano
ProkaryotaWolinella Curvan/an/ano
ProkaryotaWolinella Rectan/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaBurkholderia AndropogonisMR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBacillus CereusAngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia AnthinaAngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaryophylliMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GladioliMSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia LataMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia LataMSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia TropicaMSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaCellulomonas UdaMR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaCupriavidus NecatorMR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaEscherichia ColiMR-VP, MS and Angle Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaLimnobacter ThiooxidansMR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPandoraea NorimbergensisAngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas PutidaMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia PlymuthicaAngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia EntomophilaAngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBacillus SubtilisLBSPME-GC-MSyes
EukaryotaGanoderma LucidumnaGC/MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
EukaryotaSaccharomyces Eubayanusbeer wortHS-SPME-GC-MSno
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno


Decanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Decanoic acid
CAPRIC ACID
334-48-5
n-Decanoic acid
n-Capric acid
Decoic acid
Decylic acid
Caprinic acid
n-Decylic acid
1-Nonanecarboxylic acid
Caprynic acid
n-Decoic acid
Hexacid 1095
Econosan Acid Sanitizer
NSC 5025
Decanoic acid (natural)
FEMA No. 2364
C10:0
Dekansaeure
Emery 659
Kaprinsaeure
CCRIS 4610
HSDB 2751
EINECS 206-376-4
UNII-4G9EDB6V73
EPA Pesticide Chemical Code 128955
BRN 1754556
4G9EDB6V73
DTXSID9021554
Prifac 296
CHEBI:30813
AI3-04453
Prifac 2906
NSC-5025
MFCD00004441
Lunac 10-95
Lunac 10-98
PRIFAC-2906
DTXCID201554
PALMAC-99-10
NSC5025
caprynate
decoate
decylate
4-02-00-01041 (Beilstein Handbook Reference)
n-caprate
n-decoate
n-decylate
Lead caprate
NCGC00091320-02
1-nonanecarboxylate
Decanoic acid anion
DKA
CH3-(CH2)8-COOH
CH3-[CH2]8-COOH
Versatic 10
CAS-334-48-5
caprinsaure
decansaure
Decansaeure
Docansaure
Decatoic acid
1-decanoic acid
nonanecarboxylic acid
fatty acid 10:0
Prifrac 296
Prifrac 2906
Acid C10
Decanoic acid, 96%
Decansaeure (Altstoff)
Nonane-1-carboxylic acid
DECANsaure (ALTSTOFF)
bmse000370
CAPRIC ACID [INCI]
SCHEMBL2682
WLN: QV9
DECANOIC ACID [FCC]
Decanoic acid (Capric acid)
N-CAPRIC ACID [MI]
DECANOIC ACID [FHFI]
DECANOIC ACID [HSDB]
Decanoic acid, >=98.0%
MLS002415724
IS_D19-DECANOIC ACID
(1(1)(3)C)Decanoic acid
CHEMBL107498
GTPL5532
1-NONANE CARBOXYLIC ACID
N-CAPRIC ACID [WHO-DD]
Decanoic acid, lead (2+) salt
NAA 102
Decanoic acid, analytical standard
HMS2267B15
Decanoic acid, >=98.0% (GC)
Tox21_113533
Tox21_202209
Tox21_300366
LMFA01010010
s6906
STL445666
Decanoic acid, >=98%, FCC, FG
AKOS000119623
CS-W016025
DB03600
FA 10:0
HY-W015309
MCULE-3914949169
USEPA/OPP Pesticide Code: 128955
NCGC00091320-01
NCGC00091320-03
NCGC00091320-04
NCGC00091320-05
NCGC00254437-01
NCGC00259758-01
AS-14704
BP-27911
FA(10:0)
SMR001252255
SY061635
D0017
Decanoic acid, natural, >=98%, FCC, FG
NS00005224
EN300-19724
C-1095
C01571
D70225
A875289
CAPRIC ACID (CONSTITUENT OF SAW PALMETTO)
Q422613
W-202368
CAPRIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]
Z104474944
98230577-0D20-4F70-B532-00AC60132CFE
InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12
1-(S)- cis 9-Aminooctahydro-10-oxo-6H-pyridazino[1,2-a][1,2]diazepine-1-carboxylic acid, t-butyl ester
Microorganism:

Yes

IUPAC namedecanoic acid
SMILESCCCCCCCCCC(=O)O
InchiInChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
FormulaC10H20O2
PubChem ID2969
Molweight172.26
LogP4.1
Atoms12
Bonds8
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID30813
Supernatural-IDSN0106142

mVOC Specific Details

Boiling Point
DegreeReference
268.7 °C peer reviewed
Volatilization
A pKa of 4.90(1) indicates decanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Decanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.66X10-4 mm Hg(3).
Literature: (1) Barratt MD; Toxicol In Vitro 10:85-94 (1996) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Baccanari DP et al; Trans Faraday Soc 64: 1201-5 (1968)
Soil Adsorption
The Koc of undissociated decanoic acid is estimated as 4,000 forthe free acid Kow of 4.09(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated decanoic acid is expected to have slight mobility in soil. The pKa of decanoic acid is 4.90(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 81 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Barratt MD; Toxicol In Vitro 10:85-94 (1996) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
3.66X10-4 mm Hg at 25 deg CBaccanari DP et al; Trans Faraday Soc 64: 1201-5 (1968)
MS-Links
MS-MS Spectrum 735 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 734 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4140 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 21914
MS-MS Spectrum 201631
MS-MS Spectrum 8107
MS-MS Spectrum 8106
MS-MS Spectrum 4139 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 201633
MS-MS Spectrum 201634
MS-MS Spectrum 14779
MS-MS Spectrum 20364
MS-MS Spectrum 201632
MS-MS Spectrum 14777
MS-MS Spectrum 14778
MS-MS Spectrum 4142 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4137 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 21915
MS-MS Spectrum 8105
MS-MS Spectrum 4141 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 20365
MS-MS Spectrum 21916
MS-MS Spectrum 4138 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 736 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 20363
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaPantoea Vagansantifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)leaves of tomato plants (Elpida F1, Enza Zaden) with symptoms of Gray leaf spotLópez et al. 2021
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
EukaryotaSaccharomyces EubayanusNANAMardones et al. 2022
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
EukaryotaSaccharomyces EubayanusNANAUrbina et al. 2020
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
ProkaryotaLactiplantibacillus PlantarumChen et al. 2023
ProkaryotaBacillus ToyonensisKoilybayeva et al. 2023
ProkaryotaBacillus CereusKoilybayeva et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaPantoea VagansTYB mediaGC-MSno
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
EukaryotaSaccharomyces EubayanusYPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)HS‐SPME‐GC‐MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
EukaryotaSaccharomyces Eubayanusbeer wortHS-SPME-GC-MSno
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
ProkaryotaBacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno


Octanoic Acid

Mass-Spectra

Compound Details

Synonymous names
octanoic acid
caprylic acid
124-07-2
n-octanoic acid
Octylic acid
n-caprylic acid
octoic acid
n-octylic acid
n-Octoic acid
1-heptanecarboxylic acid
Enantic acid
Octic acid
C-8 acid
Caprylsaeure
Kaprylsaeure
Acido octanoico
Hexacid 898
FEMA No. 2799
Acide octanoique
Acidum octanocium
Kyselina kaprylova
Octansaeure
1-octanoic acid
C8:0
Caprylic acid (natural)
capryloate
NSC 5024
NSC-5024
Kortacid-0899
octylate
OCTANOIC ACID (CAPRYLIC ACID)
Emery 657
CCRIS 4689
HSDB 821
Prifac 2901
Prifac-2901
CHEBI:28837
Lunac 8-95
acidum octanoicum
Acidum octanocium [Latin]
EDENOR C 8-98-100
EINECS 204-677-5
UNII-OBL58JN025
Acid C8
BRN 1747180
OBL58JN025
Kortacid 0899
DTXSID3021645
n-octic acid
AI3-04162
Lunac 8-98
Caprylic acid-8-13C
Octanoic acid-7-13C
MFCD00004429
CH3-[CH2]6-COOH
DTXCID501645
NSC5024
EC 204-677-5
4-02-00-00982 (Beilstein Handbook Reference)
n-caprylate
n-octoate
n-octylate
Caprylic acid (NF)
287111-08-4
287111-23-3
NCGC00090957-01
Octanoic acid (USAN)
0ctanoic acid
1-heptanecarboxylate
Acidum octanocium (Latin)
CAPRYLIC ACID [NF]
OCTANOIC ACID (II)
OCTANOIC ACID [II]
OCTANOIC ACID [USAN]
68937-74-6
CH3-(CH2)6-COOH
OCTANOIC ACID (MART.)
OCTANOIC ACID [MART.]
CAPRYLIC ACID (USP-RS)
CAPRYLIC ACID [USP-RS]
CAPRYLIC ACID (EP IMPURITY)
CAPRYLIC ACID [EP IMPURITY]
CAPRYLIC ACID (EP MONOGRAPH)
CAPRYLIC ACID [EP MONOGRAPH]
Acide octanoique [French]
Acido octanoico [Spanish]
Kyselina kaprylova [Czech]
Octanoic acid [USAN:INN]
CAS-124-07-2
287111-06-2
caprylsaure
caprylic-acid
n-octanoicacid
octanic acid
Copper as octanoate
fatty acid 8:0
n-heptanecarboxylic acid
Octanoic acid, ?99%
Heptane-1-carboxylic acid
Octanoic acid, >=98%
Octanoic acid, >=99%
bmse000502
CAPRYLIC ACID [MI]
SCHEMBL3933
WLN: QV7
NCIOpen2_002902
NCIOpen2_009358
Octanoic acid (USAN/INN)
OCTANOIC ACID [INN]
CAPRYLIC ACID [INCI]
OCTANOIC ACID [FHFI]
OCTANOIC ACID [HSDB]
MLS002415762
Octanoic acid, >=96.0%
caprylic acid (octanoic acid)
CAPRYLIC ACID [VANDF]
IS_D15-OCTANOIC ACID
CHEMBL324846
GTPL4585
NAA 82
Octanoic acid, >=98%, FG
QSPL 011
QSPL 184
OCTANOIC ACID [WHO-DD]
HMS2270A23
Octanoic acid, analytical standard
STR10050
Tox21_111045
Tox21_201279
Tox21_300345
BDBM50485608
FA 8:0
LMFA01010008
s6296
STL282742
AKOS000118802
Octanoic acid, natural, >=98%, FG
USEPA/OPP Pesticide Code:128919
DB04519
FA(8:0)
MCULE-5193957469
Octanoic acid, for synthesis, 99.5%
NCGC00090957-02
NCGC00090957-03
NCGC00090957-04
NCGC00090957-05
NCGC00254446-01
NCGC00258831-01
BP-27909
HY-41417
SMR001252279
CS-0016549
NS00008861
O0027
EN300-21305
C06423
D05220
Q409564
SR-01000865607
CAPRYLIC ACID (CONSTITUENT OF SAW PALMETTO)
J-005040
SR-01000865607-2
BRD-K35170555-001-07-9
Z104495238
CAPRYLIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]
Octanoic acid, certified reference material, TraceCERT(R)
43FDA9D7-2300-41E7-A373-A34F25B81553
Caprylic acid, European Pharmacopoeia (EP) Reference Standard
Caprylic acid, United States Pharmacopeia (USP) Reference Standard
Caprylic Acid (Octanoic Acid), Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC nameoctanoic acid
SMILESCCCCCCCC(=O)O
InchiInChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
FormulaC8H16O2
PubChem ID379
Molweight144.21
LogP3
Atoms10
Bonds6
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
CHEBI-ID28837
Supernatural-IDSN0422278

mVOC Specific Details

Boiling Point
DegreeReference
239 °C peer reviewed
Volatilization
A pKa of 4.89(1) indicates octanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Octanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.71X10-3 mm Hg(3).
Literature: (1) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and thermodynamic properties of pure chemicals: data compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., Washington, DC: Taylor & Francis, Vol 4 (1995)
Soil Adsorption
The Koc of undissociated octanoic acid is estimated as 1,100 for the free acid(SRC), using a log Kow of 3.05(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated octanoic acid is expected to have low mobility in soil. The pKa of octanoic acid is 4.89(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 49 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
3.71X10-3 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaPantoea Vagansantifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)leaves of tomato plants (Elpida F1, Enza Zaden) with symptoms of Gray leaf spotLópez et al. 2021
ProkaryotaChromobacterium Vacciniiantifungal activity against Trichoderma sp. MWU14-9201, Phoma sp. MWU-UMCS9302, Colletotrichum sp. MWU-UMCS9301, Coleophoma sp. MWU-UMCS9305 and Phytophthora cinnamomi R001isolate from cultivated cranberry bog soils in Massachusetts (USA)Ebadzadsahrai et al. 2020
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaEscherichia Colipromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesCampos Ziegenbein et al. 2006
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaSaccharomyces EubayanusNANAMardones et al. 2022
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaSaccharomyces EubayanusNANAUrbina et al. 2020
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
ProkaryotaBacillus ThuringiensisKoilybayeva et al. 2023
ProkaryotaBacillus ToyonensisKoilybayeva et al. 2023
ProkaryotaBacillus CereusKoilybayeva et al. 2023
ProkaryotaBacillus SafensisKoilybayeva et al. 2023
EukaryotaSaccharomyces CerevisiaePeng et al. 2023
ProkaryotaPediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaPantoea VagansTYB mediaGC-MSno
ProkaryotaChromobacterium VacciniiKing media B (KMB)SBSE-TD-GC×GC-TOF-MSno
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaSpongiporus LeucomallellusnaGC/MSno
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaSaccharomyces EubayanusYPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)HS‐SPME‐GC‐MSno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
EukaryotaWickerhamomyces Anomalusmedium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)SPME with GC-MSno
EukaryotaWickerhamomyces Anomalussolid-state fermentation starter culture DaquSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
EukaryotaSaccharomyces Eubayanusbeer wortHS-SPME-GC-MSno
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
ProkaryotaBacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
EukaryotaSaccharomyces Cerevisiaesea buckthorn juiceHS-SPME-GC–MS/UHPLC–MSno
ProkaryotaPediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


3-hydroxybutan-2-one

Mass-Spectra

Compound Details

Synonymous names
acetoin
3-hydroxy-2-butanone
513-86-0
3-hydroxybutan-2-one
acetylmethylcarbinol
Dimethylketol
Acetyl methyl carbinol
2-Butanone, 3-hydroxy-
2,3-Butanolone
2-Hydroxy-3-butanone
1-Hydroxyethyl methyl ketone
Methanol, acetylmethyl-
Acetoin (natural)
gamma-Hydroxy-beta-oxobutane
3-hydroxyl-2-butanone
FEMA No. 2008
CCRIS 2918
HSDB 974
.gamma.-Hydroxy-.beta.-oxobutane
DL-Acetoin
NSC 7609
2-Acetoin
2-Butanol-3-one
AI3-03314
(+/-)-Acetoin
2-hydroxy-3-oxobutane
BG4D34CO2H
51555-24-9
DTXSID0024399
(+/-)-3-Hydroxybutan-2-one
NSC-7609
MFCD00004521
Acethoin
Butan-2-ol-3-one
EINECS 208-174-1
UN2621
UNII-BG4D34CO2H
1-Hydroxethyl methyl ketone
acetoine
BRN 0385636
acetylmethyl-
beta-oxobutane
2-Butanone, 3-hydroxy-, (R)-
b-oxobutane
Acetoin dimer
3-Oxo-2-butanol
ACETOIN MONOMER
DI-METHYLKETOL
Methanol, acetylmethyl
3-hydroxy-2-oxobutane
2-butanone, 3-hydroxy
3-hydroxy-butan-2-one
ACETOIN (DIMER)
Acetoin (~90%)
ACETOIN [FHFI]
ACETOIN [HSDB]
3-hydroxy-butane-2-one
ACETOIN [MI]
ACETOIN (MONOMER)
Acetoin, analytical standard
Butan-2-one, 3-hydroxy-
Acetoin, >=96%, natural
2-01-00-00870 (Beilstein Handbook Reference)
BUTAN-2-0L-3-ONE
DTXCID304399
ACETOIN (DIMER) [FCC]
CHEMBL3561873
CHEBI:15688
ACETOIN (MONOMER) [FCC]
NSC7609
Acetoin, natural, >=95%, FG
ACETOIN(MAY INCLUDE DIMER)
Acetoin, >=96%, FCC, FG
(S)-3-HYDROXY-2-BUTANONE
NSC89727
Tox21_302518
LMFA12000020
NSC-89727
AKOS000121293
AKOS017278202
MCULE-5374414264
UN 2621
2-Butanone, 3-hydroxy- (8CI,9CI)
Acetoin, May exist as crystalline dimer
Acetoin (may exist as crystalline dimer)
NCGC00256914-01
2-Butanone, 3-hydroxy-, (.+/-.)-
CAS-513-86-0
PD124062
3-Hydroxybutan-2-one (may include dimer)
DB-003392
H0225
NS00011932
EN300-21639
C00466
D93492
Q223083
Q-200581
Acetyl methyl carbinol [UN2621] [Flammable liquid]
2,3,5,6- TETRAMETHYL-1,4-DIOXANE-2,5-DIOL
F0001-1338
Microorganism:

Yes

IUPAC name3-hydroxybutan-2-one
SMILESCC(C(=O)C)O
InchiInChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
FormulaC4H8O2
PubChem ID179
Molweight88.11
LogP-0.3
Atoms6
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationalcohols ketones
CHEBI-ID15688
Supernatural-IDSN0331260

mVOC Specific Details

Boiling Point
DegreeReference
148 °C peer reviewed
Volatilization
The Henry's Law constant for acetoin is estimated as 1.0X0-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that acetoin is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 28 days(SRC). Acetoin's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetoin is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)
Soil Adsorption
The Koc of acetoin is estimated as 2(SRC), using a water solubility of 1.0X10+6 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that aetoin is expected to have very high mobility in soil.
Literature: (1) Yalkowsky SH, Dannenfelser RM; The AQUASOL DATABASE of Aqueous Solubility. Ver 5. Tucson, AZ: Univ AZ, College of Pharmacy (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.7X10+0 at 25 deg C /Estimated/US EPA; Estimation Program Interface (EPI) Suite. Ver.3.11. June 10, 2003. Available from, as of Mar 15, 2005: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANAThorn et al. 2011
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaEscherichia ColiNANAThorn et al. 2011
ProkaryotaProteus MirabilisNANAThorn et al. 2011
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaStreptococcus PyogenesNANAThorn et al. 2011
EukaryotaCandida ParapsilosisNANAFitzgerald et al. 2022
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
ProkaryotaPseudomonas AeruginosaNANAFitzgerald et al. 2021
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
ProkaryotaKlebsiella PneumoniaeNANARees et al. 2016a
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
ProkaryotaStreptococcus PneumoniaeNANAMellors et al. 2018
ProkaryotaEscherichia ColiNANADixon et al. 2022
ProkaryotaStaphylococcus AureusNANAZechman et al. 1986
ProkaryotaStaphylococcus AureusNANAFilipiak et al. 2012
ProkaryotaStaphylococcus Epidermidisclinical isolate,catheterLemfack et al. 2016
ProkaryotaStaphylococcus Haemolyticusclinical isolate,human skinLemfack et al. 2016
ProkaryotaStaphylococcus Saccharolyticusclinical isolateLemfack et al. 2016
ProkaryotaStaphylococcus Schleifericlinical isolateLemfack et al. 2016
ProkaryotaStaphylococcus Warnericlinical isolate,human skinLemfack et al. 2016
ProkaryotaErwinia AmylovoraNACellini et al. 2018
ProkaryotaEscherichia ColiChina Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et al. 2017
ProkaryotaListeria MonocytogenesChina Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et al. 2017
ProkaryotaShigella FlexneriChina Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et al. 2017
ProkaryotaStaphylococcus AureusChina Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et al. 2017
ProkaryotaBacillus Sp.KX395632.1Fincheira et al. 2017
EukaryotaTrichoderma Harzianum0NALi et al. 2018
ProkaryotaBacillus AmyloliquefaciensInhibition of fusarium oxysporum f.sp. Niveum; fresh weight of Arabidopsis seedlings increasedrhizosphere soils of watermelon plantsWu et al. 2019
ProkaryotaBacillus Amyloliquefaciens0rhizosphere soils of watermelon plantsWu et al. 2019
EukaryotaTrichoderma HarzianumNALi et al. 2018
ProkaryotaBacillus Subtilisantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaPseudomonas Fluorescensantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaBacillus Tequilensisantifungal activity against the hyphae growth of Ceratocystis fimbriatarhizosphere soil of a sweet potato variety (Xushu-36) from Xuzhou Academy of Agricultural Sciences in China in 2016Xu et al. 2021
ProkaryotaPaenibacillus PolymyxaNAMülner et al. 2021
EukaryotaAspergillus FlavusITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, ItalyJosselin et al. 2021
ProkaryotaBacillus Amyloliquefaciensstimulate growth of Solanum tuberosumcommercial strainHeenan-Daly et al. 2021
ProkaryotaBacillus Toyonensisstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaBacillus Mycoidesstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaSerratia Myotisisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaStaphylococcus Epidermidisstrains were provided by Prof. O'Gara at NUI GalwayFitzgerald et al. 2020
ProkaryotaBacillus Sp.antifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)NALópez et al. 2021
ProkaryotaBacillus AmyloliquefaciensNAMülner et al. 2020
ProkaryotaBacillus Velezensisgrowth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaBacillus Velezensisgrowth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)NAMülner et al. 2020
ProkaryotaBacillus VelezensisNAMülner et al. 2020
ProkaryotaBacillus PumilusNAMülner et al. 2020
EukaryotaFusarium OxysporumNAMoisan et al. 2021
ProkaryotaBacillus Velezensisinhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 103NACalvo et al. 2020
ProkaryotaBacillus Velezensisinhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 112NACalvo et al. 2020
ProkaryotaStaphylococcus AureusNational Collections of Industrial Food and Marine Bacteria, American Type Culture Collection, Southmead HospitalSlade et al. 2022
EukaryotaGrosmannia ClavigeraNorthern Forestry Centre Culture Collection (Edmonton, Alberta), originally cultured from the phloem of MPB-infested lodgepole pine trees near Banff, AlbertaWang et al. 2020
EukaryotaOphiostoma Ipsisolated from bark beetle galleries in lodgepole pineWang et al. 2020
ProkaryotaBacillus Subtilispromote biomass production of Arabidopsis thalianarhizosphere of Haloxylon ammodendronHe et al. 2023
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
ProkaryotaCollimonas Pratensisn/aNAGarbeva et al. 2014
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaLaccaria Bicolorn/aNAMueller et al. 2013
EukaryotaPaxillus Involutusn/aNAMueller et al. 2013
EukaryotaStropharia Rugosoannulatan/aNAMueller et al. 2013
EukaryotaTrichoderma Viriden/aNAMueller et al. 2013
ProkaryotaStaphylococcus Aureusn/aNAPreti et al. 2009
ProkaryotaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
ProkaryotaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al. 2011
ProkaryotaBacillus Subtilistriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al. 2004
ProkaryotaBacillus Amyloliquefacienstriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al. 2004
ProkaryotaLactobacillus RhamnosusnanaPogačić et al. 2016
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaTuber BorchiinanaSplivallo and Ebeler 2015
EukaryotaTuber IndicumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
ProkaryotaBacillus Cereusn/aNABlom et al. 2011
ProkaryotaBurkholderia Graminisn/aNABlom et al. 2011
ProkaryotaBurkholderia Tropican/aNABlom et al. 2011
ProkaryotaChromobacterium Violaceumn/aNABlom et al. 2011
ProkaryotaLimnobacter Thiooxidansn/aNABlom et al. 2011
ProkaryotaPandoraea Norimbergensisn/aNABlom et al. 2011
ProkaryotaPseudomonas Chlororaphisn/aNABlom et al. 2011
ProkaryotaSerratia Entomophilan/aNABlom et al. 2011
ProkaryotaSerratia Marcescensn/aNABlom et al. 2011
ProkaryotaSerratia Plymuthican/aNABlom et al. 2011
ProkaryotaSerratia Proteamaculansn/aNABlom et al. 2011
ProkaryotaStenotrophomonas Rhizophilan/aNABlom et al. 2011
EukaryotaCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
ProkaryotaEnterobacter AgglomeransNARobacker and Lauzon 2002
ProkaryotaBacillus Sp.It is an attractant to Anastrepha ludens (Diptera).NASchulz and Dickschat 2007
ProkaryotaEnterobacter Sp.It is an attractant to Anastrepha ludens (Diptera).NASchulz and Dickschat 2007
ProkaryotaKlebsiella Sp.It is an attractant to Anastrepha ludens (Diptera).NASchulz and Dickschat 2007
ProkaryotaSerratia Sp.It is an attractant to Anastrepha ludens (Diptera).NASchulz and Dickschat 2007
ProkaryotaStaphylococcus Sp.It is an attractant to Anastrepha ludens (Diptera).NASchulz and Dickschat 2007
ProkaryotaStreptomyces Sp.It is an attractant to Anastrepha ludens (Diptera).NASchulz and Dickschat 2007
EukaryotaBoletus Variegatusn/aNAStotzky and Schenck 1976
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaBacillus SubtilisInduce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.NARyu et al. 2003
ProkaryotaBacillus AmyloliquefaciensInduce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.NARyu et al. 2003
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
EukaryotaTrichoderma Viriden/aNAHung et al. 2013
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
ProkaryotaStaphylococcus Aureusn/aNAHettinga et al. 2008
ProkaryotaStreptococcus Uberisn/aNAHettinga et al. 2008
ProkaryotaCoagulase-negative Staphylococcin/aNAHettinga et al. 2008
ProkaryotaAzospirillum Brasilensepromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaEscherichia Colipromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaStreptococcus Dysgalactiaemilk of cowsHettinga et al. 2008
EukaryotaSaccharomyces Cerevisiaegrape vineBecher et al. 2012
EukaryotaFusarium VerticillioidesNADickschat et al. 2011
ProkaryotaBacillus AmyloliquefaciensnanaAsari et al. 2016
ProkaryotaPaenibacillus Polymyxacollection TU GrazRybakova et al. 2017
EukaryotaVerticillium Longisporumcollection TU GrazRybakova et al. 2017
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaCryptococcus NemorosusNANALjunggren et al. 2019
EukaryotaMetschnikowia LopburiensisNANALjunggren et al. 2019
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
EukaryotaMetschnikowia FructicolaNANALjunggren et al. 2019
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaPseudomonas SegetisNANAToral et al. 2021
ProkaryotaBacillus VelezensisNANAToral et al. 2021
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaMeyerozyma GuilliermondiiNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
EukaryotaPhytophthora CinnamomiN/APhytophthora cinnamomiQiu R et al. 2014
EukaryotaPhytophthora PlurivoraN/APhytophthora plurivoraLoulier et al. 2020
EukaryotaMeyerozyma GuilliermondiiXiong et al. 2023
EukaryotaLentinula EdodesGeng et al. 2024
ProkaryotaLactiplantibacillus PlantarumChen et al. 2023
ProkaryotaLactobacillus PlantarumZhang et al. 2023
ProkaryotaBacillus ThuringiensisKoilybayeva et al. 2023
ProkaryotaBacillus ToyonensisKoilybayeva et al. 2023
ProkaryotaBacillus AcidiproducensKoilybayeva et al. 2023
ProkaryotaBacillus CereusKoilybayeva et al. 2023
ProkaryotaBacillus SafensisKoilybayeva et al. 2023
ProkaryotaEnterobacter AgglomeransTallon et al. 2023
EukaryotaSaccharomyces CerevisiaePeng et al. 2023
ProkaryotaStaphylococcus AureusWang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaTYESIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaProteus MirabilisTYESIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStreptococcus PyogenesTYESIFT-MSno
EukaryotaCandida ParapsilosisYPDSPME/GC-MSno
EukaryotaCandida ParapsilosisTSBSPME/GC-MSno
ProkaryotaEscherichia ColiTSBSPME/GC-MSno
ProkaryotaEscherichia ColiBHISPME/GC-MSno
ProkaryotaPseudomonas AeruginosaBHISPME/GC-MSno
ProkaryotaStaphylococcus AureusTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusBHISPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
ProkaryotaKlebsiella Pneumoniaehuman bloodSPME/GCxGC-MSno
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
ProkaryotaStreptococcus PneumoniaeModified Lacks MediaSPME/GCxGC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaStaphylococcus AureusTSBTD/GC-MSno
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
ProkaryotaStaphylococcus Epidermidisbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Haemolyticusbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Saccharolyticusbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Schleiferibrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Warneribrain heart infusion mediumPorapak / GC/MSno
ProkaryotaErwinia AmylovoraLuria-Bertani (LB)PTR-MS / SPME / GC-MSno
ProkaryotaEscherichia ColiTrypticase Soy Broth (TSB)HS-SPME/GC-MSno
ProkaryotaListeria MonocytogenesTrypticase Soy Broth (TSB)HS-SPME/GC-MSno
ProkaryotaShigella FlexneriTrypticase Soy Broth (TSB)HS-SPME/GC-MSno
ProkaryotaStaphylococcus AureusTrypticase Soy Broth (TSB)HS-SPME/GC-MSno
ProkaryotaBacillus Sp.Plate Count agar (PCA)GC–MSyes
ProkaryotaBacillus Sp.Methyl Red & Voges Proskauer broth (MRVP-B)SPME, GC-MSyes
EukaryotaTrichoderma HarzianumPDA plateSPME-GC-MSno
ProkaryotaBacillus Amyloliquefaciensmodified Murashige-Skoog (MS) culture mediumSPME-GC-MSno
EukaryotaTrichoderma Harzianumpotato dextrose agarSPME, GC-MSno
ProkaryotaBacillus SubtilisLB agarGC-MSno
ProkaryotaPseudomonas FluorescensLB agarGC-MSno
ProkaryotaBacillus TequilensisLB mediaHS-SPME/GC-MSno
ProkaryotaPaenibacillus PolymyxaNA media, LB media, TSA mediaHS-SPME/GC-MSno
ProkaryotaPaenibacillus PolymyxaNA media, LB media, TSA media, Landy mediaHS-SPME/GC-MSno
EukaryotaAspergillus FlavusSNA mediaSPME/GC-MSno
ProkaryotaBacillus AmyloliquefaciensTSB media, MR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaBacillus ToyonensisTSB media, MR-VP (Methyl Red-Vogos Proskeur) media, M+S (Murashige and Skoog) mediaSPME/GC-MSno
ProkaryotaBacillus MycoidesTSB media, MR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaSerratia MyotisTSB mediaSPME/GC-MSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSB mediaHS-SPME/GC-MSno
ProkaryotaBacillus Sp.TYB mediaGC-MSno
ProkaryotaBacillus Amyloliquefaciensnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Velezensisnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Pumilusnutrient agarHS-SPME/GC-MSno
EukaryotaFusarium Oxysporum1/5th PDA mediumGC-MSno
ProkaryotaBacillus VelezensisMOLP mediaSPME/GC-MSyes
ProkaryotaStaphylococcus AureusTS agar/blood agarHS-SPME/GC-MSno
EukaryotaGrosmannia ClavigeraPDA mediaGC-MSno
EukaryotaOphiostoma IpsPDA mediaGC-MSno
ProkaryotaBacillus Subtilis1/2 MS mediaSPME/GC-MSno
ProkaryotaCollimonas Fungivoranssand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
ProkaryotaCollimonas Pratensissand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
ProkaryotaSerratia Sp.n/an/ano
EukaryotaTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPaxillus InvolutusMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
ProkaryotaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
ProkaryotaStaphylococcus Sciuri867 liquid mediumSPME-GC/MSno
ProkaryotaBacillus SubtilisMurashige and Skoog mediumcapillary GC;GC/MSyes
ProkaryotaBacillus AmyloliquefaciensMurashige and Skoog mediumcapillary GC;GC/MSyes
ProkaryotaLactobacillus Rhamnosuscurd-based broth mediumGC/MSyes
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaTuber BorchiinaSPME-GC/MS/O); GC-Ryes
EukaryotaTuber Indicumyes
ProkaryotaBacillus CereusMR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GraminisMSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia TropicaMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaChromobacterium ViolaceumMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaLimnobacter Thiooxidans MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPandoraea NorimbergensisMSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas Chlororaphis MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia Entomophila MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia MarcescensLB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia PlymuthicaMR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia ProteamaculansLB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaStenotrophomonas Rhizophila MR-VP and LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
EukaryotaCandida Shehataeyeast malt agarSPME, GC-MSyes
ProkaryotaEnterobacter Agglomeransno
ProkaryotaBacillus Sp.n/an/ano
ProkaryotaEnterobacter Sp.n/an/ano
ProkaryotaKlebsiella Sp.n/an/ano
ProkaryotaStaphylococcus Sp.n/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
EukaryotaBoletus Variegatusn/an/ano
ProkaryotaClostridium Sp.n/an/ano
ProkaryotaBacillus Subtilisn/an/ano
ProkaryotaBacillus Amyloliquefaciensn/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno
ProkaryotaStaphylococcus AureusMilkHS-SPME/GC-MS no
ProkaryotaStreptococcus UberisMilkHS-SPME/GC-MS no
ProkaryotaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS no
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
ProkaryotaStreptococcus DysgalactiaeGCMS DSQno
EukaryotaSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
EukaryotaFusarium Verticillioidesno
ProkaryotaBacillus AmyloliquefaciensM9AGC/MSno
ProkaryotaPaenibacillus PolymyxaGC-MS / SPMEno
EukaryotaVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaCryptococcus Nemorosusliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Lopburiensisliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Fructicolaliquid YPD mediumGC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Atrophaeustryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPseudomonas SegetisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Velezensistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
EukaryotaMeyerozyma Guilliermondiisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
EukaryotaPhytophthora CinnamomiPotato Dextrose Agar,V8 juice agarSPME/GC-MS/MSno
EukaryotaPhytophthora PlurivoraPotato Dextrose AgarSPME/GC-MS/MSstandard
EukaryotaMeyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
EukaryotaLentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
ProkaryotaLactobacillus PlantarumHabanero pepperGC–IMSno
ProkaryotaBacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Acidiproducensbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaEnterobacter Agglomeranstryptone soya broth (TSB) mediaSPME/GC/MSno
EukaryotaSaccharomyces Cerevisiaesea buckthorn juiceHS-SPME-GC–MS/UHPLC–MSno
ProkaryotaStaphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno


Ethyl 2-hydroxypropanoate

Mass-Spectra

Compound Details

Synonymous names
ETHYL LACTATE
97-64-3
Ethyl 2-hydroxypropanoate
Solactol
Actylol
Acytol
Lactic acid, ethyl ester
Ethyl 2-hydroxypropionate
Propanoic acid, 2-hydroxy-, ethyl ester
Lactate d'ethyle
2-Hydroxypropanoic acid ethyl ester
Lactic Acid Ethyl Ester
Ethyl alpha-hydroxypropionate
FEMA No. 2440
Eusolvan
Ethylester kyseliny mlecne
NSC 8850
DL-Ethyl Lactate
2-Hydroxypropionic Acid Ethyl Ester
Ethyl ester of lactic acid
Ethyl L(-)-lactate
F3P750VW8I
Ethyl .alpha.-hydroxypropionate
DTXSID6029127
CHEBI:78321
NSC-8850
ethyl d-lactate
Ethyl lactate (natural)
Ethyl lactate,C5H10O3,97-64-3
Lactate d'ethyle [French]
HSDB 412
EthylL-(-)-Lactate
Ethylester kyseliny mlecne [Czech]
EINECS 202-598-0
UN1192
BRN 1209448
UNII-F3P750VW8I
ethyl-lactate
AI3-00395
ethyl DL-lactate
Milchsaureathylester
MFCD00065359
Ethyl racemic-lactate
lactic acid ethylester
(S)-(-)-2-Hydroxypropionic acid ethyl ester
PURASOLV ELS
VERTECBIO EL
Lactic acid-ethyl ester
Propanoic acid, 2-hydroxy-, ethyl ester, (S)-
Mono-Ethyl mono-lactate
ETHYL LACTATE [MI]
(.+/-.)-Ethyl lactate
Ethyl 2-hydroxypropanoate #
ETHYL LACTATE [FCC]
SCHEMBL22598
ETHYL LACTATE [FHFI]
ETHYL LACTATE [HSDB]
ETHYL LACTATE [INCI]
4-03-00-00643 (Beilstein Handbook Reference)
ETHYL LACTATE [MART.]
DTXCID509127
WLN: QVY1 & O2
ETHYL LACTATE [WHO-DD]
CHEMBL3186323
(+-)-Ethyl 2-hydroxypropanoate
(+-)-Ethyl 2-hydroxypropionate
FEMA 2440
NSC8850
Tox21_200889
2-hydroxy-propionic acid ethyl ester
Ethyl lactate, >=98%, FCC, FG
AKOS009157222
MCULE-8057202883
UN 1192
(+/-)-LACTIC ACID ETHYL ESTER
CAS-97-64-3
NCGC00248866-01
NCGC00258443-01
(+/-)-ETHYL 2-HYDROXYPROPIONATE
AS-13500
SY030456
DB-057680
A9137
Ethyl lactate, natural, >=98%, FCC, FG
Ethyl lactate, SAJ first grade, >=97.5%
L0003
NS00001187
Ethyl lactate [UN1192] [Flammable liquid]
EN300-115258
A845735
Q415418
J-521263
2-[(4-benzylpiperazin-1-yl)methyl]isoindoline-1,3-dione
(R)-Ethyl D-lactate;(2R)-2-Hydroxypropionic acid ethyl ester
(R)-Ethyl D-lactate ; (2R)-2-Hydroxypropionic acid ethyl ester
Microorganism:

Yes

IUPAC nameethyl 2-hydroxypropanoate
SMILESCCOC(=O)C(C)O
InchiInChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3
FormulaC5H10O3
PubChem ID7344
Molweight118.13
LogP0.2
Atoms8
Bonds3
H-bond Acceptor3
H-bond Donor1
Chemical Classificationalcohols esters
CHEBI-ID78321
Supernatural-IDSN0219329

mVOC Specific Details

Boiling Point
DegreeReference
154 °C peer reviewed
Volatilization
The Henry's Law constant for ethyl lactate is estimated as 5.8X10-7 atm-cu m/mole(SRC) derived from its vapor pressure, 3.75 mm Hg(1), and an assigned value for water solubility of 1X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that ethyl lactate is expected to be essentially nonvolatile from moist soil and water surfaces(3). The potential for volatilization of ethyl lactate from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., New York, NY: Hemisphere Pub Corp, Vol 4 (1989) (2) Yalkowsky SH, Dannenfelser RM; The AQUASOL DataBase of Aqueous Solubility. Ver 5. Tucson, AZ: Univ AZ, College of Pharmacy (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of ethyl lactate can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that ethyl lactate is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 24, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
3.75 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Oenosn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
EukaryotaSaccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno


Butanoic Acid

Mass-Spectra

Compound Details

Synonymous names
butyric acid
butanoic acid
107-92-6
n-Butyric acid
n-Butanoic acid
propylformic acid
ethylacetic acid
1-propanecarboxylic acid
butyrate
Butanic acid
1-Butyric acid
Buttersaeure
butanoate
Butyric acid (natural)
Kyselina maselna
FEMA No. 2221
Propanecarboxylic acid
1-butanoic acid
acide butyrique
butoic acid
Buttersaeure [German]
Butyricum acidum
FEMA Number 2221
CCRIS 6552
HSDB 940
Kyselina maselna [Czech]
NSC 8415
fattyacids
67254-79-9
acide butanoique
2-butanoate
NORMAL BUTYRIC ACID
AI3-15306
NSC-8415
EINECS 203-532-3
UNII-40UIR9Q29H
MFCD00002814
UN2820
Butyric--d4 Acid
BRN 0906770
40UIR9Q29H
C4:0
DTXSID8021515
CHEBI:30772
Acid, Butanoic
NSC8415
BUTYRIC ACID (D8)
CH3-[CH2]2-COOH
DTXCID401515
EC 203-532-3
butanate
4-02-00-00779 (Beilstein Handbook Reference)
Butyrate sodium
1-butanoate
propanecarboxylate
1-butyrate
Butyric acid [UN2820] [Corrosive]
Sodium n-butyrate
1-propanecarboxylate
BUA
CH3-(CH2)2-COOH
Butyric Acid (Normal)
Acid, Butyric
CAS-107-92-6
sodium-butyrate
Honey robber
Tetranoic Acid
ethyl acetic acid
1ugp
3umq
butanoic acid, 4
TNFa + NaBut
715 - Chocolate
Butyrate, sodium salt
Butyric acid [UN2820] [Corrosive]
BUTYRIC_ACID
n-C3H7COOH
TNFa + Sodium Butyrate
Butyric acid, >=99%
bmse000402
BUTYRIC ACID [MI]
NCIMech_000707
BUTYRIC ACID [FCC]
WLN: QV3
BUTYRIC ACID [HSDB]
BUTYRIC ACID [INCI]
BUTYRIC ACID [VANDF]
CHEMBL14227
BUTYRIC ACID [WHO-DD]
Butyric acid, >=99%, FG
N-BUTYRIC ACID [FHFI]
GTPL1059
BUTYRICUM ACIDUM [HPUS]
BDBM26109
Butyric acid, analytical standard
Bio1_000444
Bio1_000933
Bio1_001422
STR06290
Tox21_202382
Tox21_300164
CCG-35836
FA 4:0
LMFA01010004
STL169349
AKOS000118961
DB03568
MCULE-4116382006
UN 2820
NCGC00247914-01
NCGC00247914-02
NCGC00247914-05
NCGC00253919-01
NCGC00259931-01
BP-21420
NCI60_001424
Butyric acid, natural, >=99%, FCC, FG
DB-318878
B0754
NS00001284
Butyric acid 1000 microg/mL in Acetonitrile
Butyric acid, SAJ special grade, >=99.5%
EN300-21334
C00246
Q193213
W-108732
BRD-K05878375-236-02-4
9B27B3D0-9643-40EC-9A5F-7CA1A6ED7F9F
F2191-0094
Z104495380
InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6
Microorganism:

Yes

IUPAC namebutanoic acid
SMILESCCCC(=O)O
InchiInChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
FormulaC4H8O2
PubChem ID264
Molweight88.11
LogP0.8
Atoms6
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids
CHEBI-ID30772
Supernatural-IDSN0083680

mVOC Specific Details

Boiling Point
DegreeReference
163.5 °C peer reviewed
Volatilization
The Henry's Law constant for n-butanoic acid is measured as 5.35X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that n-butanoic acid is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 64 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 471 days(SRC). A pKa of 4.82(3) indicates n-butanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(4). n-Butanoic acid's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Butanoic acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.65 mm Hg(5).
Literature: (1) Butler JAV, Ramchandani CN; The Solubility of Non-Electrolytes. Part 2. J Chem Soc pp. 1952-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; Organic Solvents. Techniques of Chemistry 4th ed. New York, NY, Wiley-Interscience 2 pp. 1325 (1986) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (5) Lide DR, ed; CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press (1995)
Soil Adsorption
The Koc of n-butanoic acid is estimated as 64(SRC), using a log Kow of 0.79(1) and a regression-derived equation(2). Experimental Koc values for n-butanoic acid on a clastic mud (3.5% organic carbon), a lateritic muddy sand (1.3% organic carbon), and a fine carbonate sand (0.17% organic carbon) were 19.1, 27.6, and 14.7, respectively(3). According to a classification scheme(4), these estimated and experimental Koc values suggest that n-butanoic acid is expected to have very high to high mobility in soil. The percent of n-butanoic acid sorbed to a kalonite or montmorillonite clay at 22 deg C was 14.0% and 19.9% after 48 hours, respectively, which increased to 31.4% and 24.2%, respectively, after 144 hours(5). In a field study in which 100 ppm n-butanoic acid was injected underground, the retardation, relative to the linear ground-water velocity, was calculated to be 3%(6). N-butanoic acid is listed as a compound displaying an L-type adsorption isotherm, indicating that specific binding sites may be involved(7). Experimental studies in indicate that adsorption of n-butanoic acid to moist soil is dominated by attractive forces between the compound and soil and not by hydrophobic interactions(8). The pKa of n-butanoic acid is 4.82(9), indicating that this compound will primarily exist in the anion in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(10).
Literature: (1) Sansone FJ et al; Geochim Cosmochim Acta 51: 1889-96 (1987) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Hemphill L et al; Proc 18th Indust Waste Conf 18: 204-17 (1964) (4) Sutton PA, Barker JF; Ground Water 23: 10-6 (1985) (5) Weber JB, Miller CT; Reactions and Movement of Organic Chemicals in Soils, SSSA Spec Publ No. 22: 305-33 (1989) (6) Ulrich H et al; Env Sci Tech 22: 37-41 (1988) (7) Riddick JA et al; Organic Solvents. Techniques of Chemistry 4th ed. New York, NY, Wiley-Interscience 2:pp. 1325 (1986) (8) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.65 mm Hg at 25 deg CLide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 6-85
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANALu et al. 2022
ProkaryotaBurkholderia CepaciaNANAThorn et al. 2011
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaEscherichia ColiNANAThorn et al. 2011
ProkaryotaProteus MirabilisNANAThorn et al. 2011
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANAThorn et al. 2011
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaStreptococcus PyogenesNANAThorn et al. 2011
ProkaryotaEscherichia ColiNANAHewett et al. 2020
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
ProkaryotaStaphylococcus AureusChina Center of Industrial Culture collectionWang et al. 2018
ProkaryotaStaphylococcus Sp.n/aNASchulz and Dickschat 2007
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaEscherichia Colin/aNATait et al. 2014
ProkaryotaKlebsiella Pneumoniaen/aNATait et al. 2014
ProkaryotaStaphylococcus Aureusn/aNATait et al. 2014
ProkaryotaStaphylococcus Sciuriinduced E. balteatus ovipositionfrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al. 2011
ProkaryotaLactobacillus ParacaseinaMajorero cheesePogačić et al. 2016
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
EukaryotaTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
EukaryotaTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaPorphyromonas GingivalisInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaPrevotella LoescheiiInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaFusobacterium NucleatumInhibition of proliferation and cytokine production in Lymphocyte cells.NAKurita-Ochiai et al. 1995
ProkaryotaClostridium Cadaverumn/aNAWiggins et al. 1985
ProkaryotaClostridium Tertiumn/aNAWiggins et al. 1985
ProkaryotaClostridium Fallaxn/aNAWiggins et al. 1985
ProkaryotaClostridium Butyricumn/aNAWiggins et al. 1985
ProkaryotaClostridium Sporogenesn/aNAWiggins et al. 1985
ProkaryotaPorphyromonas Gingivalisn/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Loescheiin/aNAKurita-Ochiai et al. 1995
ProkaryotaPrevotella Intermedian/aNAKurita-Ochiai et al. 1995
ProkaryotaFusobacterium Nucleatumn/aNAKurita-Ochiai et al. 1995
ProkaryotaActinomyces Naeslundiiclinical exudatesJulak et al. 2003
ProkaryotaClostridium Bifermentansclinical exudatesJulak et al. 2003
ProkaryotaClostridium Perfringensclinical exudatesJulak et al. 2003
ProkaryotaClostridium Septicumclinical exudatesJulak et al. 2003
ProkaryotaEnterobacter Cloacaeclinical exudatesJulak et al. 2003
ProkaryotaEubacterium Lentumclinical exudatesJulak et al. 2003
ProkaryotaFusobacterium Simiaeclinical exudatesJulak et al. 2003
ProkaryotaFusobacterium Necrophorumclinical exudatesJulak et al. 2003
ProkaryotaLactobacillus Acidophilusclinical exudatesJulak et al. 2003
ProkaryotaPeptococcus Nigerclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Anaerobiusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Asaccharolyticusclinical exudatesJulak et al. 2003
ProkaryotaPeptostreptococcus Prevotiiclinical exudatesJulak et al. 2003
EukaryotaCandida Albicansclinical exudatesJulak et al. 2003
ProkaryotaEscherichia Colimilk of cowsHettinga et al. 2008
ProkaryotaStreptococcus Dysgalactiaemilk of cowsHettinga et al. 2008
ProkaryotaCoagulase-negative Staphylococcimilk of cowsHettinga et al. 2008
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaBacillus VelezensisNANAToral et al. 2021
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
EukaryotaMeyerozyma GuilliermondiiNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
ProkaryotaBacillus AcidiproducensKoilybayeva et al. 2023
ProkaryotaBacillus CereusKoilybayeva et al. 2023
EukaryotaDebaryomyces HanseniiLi et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaTH mediumGC-IMSno
ProkaryotaBurkholderia CepaciaTYESIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaProteus MirabilisTYESIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaStaphylococcus AureusTYESIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStreptococcus PyogenesTYESIFT-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
ProkaryotaStaphylococcus AureusSodium chloride brothSPME, GC-MSno
ProkaryotaStaphylococcus Sp.n/an/ano
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Columnno
ProkaryotaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Columnno
ProkaryotaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar GC Columnno
ProkaryotaStaphylococcus Sciuri872 liquid mediumSPME-GC/MSno
ProkaryotaLactobacillus Paracaseicurd-based broth mediumGC/MSyes
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
ProkaryotaClostridium Sp.n/an/ano
ProkaryotaPorphyromonas Gingivalisn/an/ano
ProkaryotaPrevotella Loescheiin/an/ano
ProkaryotaFusobacterium Nucleatumn/an/ano
ProkaryotaClostridium Cadaverumn/an/ano
ProkaryotaClostridium Tertiumn/an/ano
ProkaryotaClostridium Fallaxn/an/ano
ProkaryotaClostridium Butyricumn/an/ano
ProkaryotaClostridium Sporogenesn/an/ano
ProkaryotaPrevotella Intermedian/an/ano
ProkaryotaActinomyces Naeslundiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Bifermentanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEnterobacter Cloacaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEubacterium Lentumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaFusobacterium Simiaepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaFusobacterium Necrophorumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaLactobacillus Acidophiluspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptococcus Nigerpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Anaerobiuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Asaccharolyticuspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaPeptostreptococcus Prevotiipeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
EukaryotaCandida Albicanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaEscherichia ColiGCMS DSQno
ProkaryotaStreptococcus DysgalactiaeGCMS DSQno
ProkaryotaCoagulase-negative StaphylococciGCMS DSQno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisMOLPHS-SPME-GC/MSno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
EukaryotaMeyerozyma Guilliermondiisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
ProkaryotaBacillus Acidiproducensbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
EukaryotaDebaryomyces Hanseniimeat with pork lardGC-MSno


2-methylpropan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Isobutanol
2-Methyl-1-propanol
ISOBUTYL ALCOHOL
2-Methylpropan-1-ol
78-83-1
1-Propanol, 2-methyl-
1-Hydroxymethylpropane
Isopropylcarbinol
Iso-butyl alcohol
2-Methylpropyl alcohol
i-Butyl alcohol
Isobutylalkohol
2-Methylpropanol
Alcool isobutylique
2-Methyl propanol
Fermentation butyl alcohol
i-Butanol
RCRA waste number U140
2-Methylpropanol-1
FEMA No. 2179
Isopropyl carbitol
NSC 5708
Methyl-2 propanol-1
iso-C4H9OH
MFCD00004740
2-methyl-1-propanyl alcohol
56F9Z98TEM
DTXSID0021759
CHEBI:46645
2-Methyl-d3-propyl--d4 Alcohol
NSC-5708
68989-27-5
Isobutylalkohol [Czech]
iso-butanol
FEMA Number 2179
Isobutyl alcohol (natural)
Isopropyl carbinol
Alcool isobutylique [French]
HSDB 49
CCRIS 2300
EINECS 201-148-0
UN1212
RCRA waste no. U140
BRN 1730878
isobutylalcohol
UNII-56F9Z98TEM
iso butanol
Butanol-iso
AI3-01777
2-methylpropanoI
iBuOH
2-methyl-propanol
iso-BuOH
i-BuOH
2-methyl-l-propanol
2-methyl-n-propanol
Isobutanol ACS grade
Propanol, 2-methyl-
2-methyl-propan-1-ol
Isobutanol, HPLC Grade
EC 201-148-0
Isobutanol, Isobutyl alcohol
4-01-00-01588 (Beilstein Handbook Reference)
BIDD:ER0628
Isobutanol or isobutyl alcohol
ISOBUTYL ALCOHOL [II]
ISOBUTYL ALCOHOL [MI]
2-Methyl-1-propanol, 99%
ISOBUTYL ALCOHOL [FCC]
CHEMBL269630
DTXCID601759
ISOBUTYL ALCOHOL [FHFI]
ISOBUTYL ALCOHOL [HSDB]
WLN: Q1Y1&1
ISOBUTYL ALCOHOL [MART.]
NSC5708
2-Methyl-1-propanol, 99.5%
2-Methyl-1-propanol, AR, 99%
Isobutanol, Spectrophotometric Grade
Tox21_201214
ISOBUTYL ALCOHOL (ISOBUTANOL)
LMFA05000100
STL185664
2-methyl-1-propanol(isobutyl alcohol)
2-Methyl-1-propanol, LR, >=99%
AKOS000118740
Isobutyl alcohol, >=99%, FCC, FG
MCULE-6294327194
UN 1212
2-METHYL-1-PROPANOL [USP-RS]
CAS-78-83-1
NCGC00091851-01
NCGC00091851-02
NCGC00258766-01
2-Methyl-1-propanol, analytical standard
2-Methyl-1-propanol, anhydrous, 99.5%
2-?Methyl-?1-?propanol(Isobutyl Alcohol)
2-Methyl-1-propanol, for HPLC, 99.5%
Isobutyl alcohol, ACS reagent, >=99.0%
I0094
NS00008599
EN300-19336
Isobutyl alcohol 5000 microg/mL in Methanol
2-Methyl-1-propanol 10 microg/mL in Methanol
Isobutyl alcohol, natural, >=99%, FCC, FG
2-Methyl-1-propanol, ACS reagent, >=99.0%
Q151797
2-Methyl-1-propanol, p.a., ACS reagent, 99.0%
2-Methyl-1-propanol, SAJ first grade, >=99.0%
J-509912
2-Methyl-1-propanol, JIS special grade, >=99.0%
F0001-2058
InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H
2-Methyl-1-propanol, ACS spectrophotometric grade, >=99.0%
2-Methyl-1-propanol, reag. ISO, 99%, UV HPLC spectroscopic
Isobutanol or isobutyl alcohol [UN1212] [Flammable liquid]
2-Methyl-1-propanol, puriss. p.a., ACS reagent, >=99.5% (GC)
2-Methyl-1-propanol, BioUltra, for molecular biology, >=99.5% (GC)
2-Methyl-1-propanol, United States Pharmacopeia (USP) Reference Standard
2-Methyl-1-propanol, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99% (GC)
5OZ
Microorganism:

Yes

IUPAC name2-methylpropan-1-ol
SMILESCC(C)CO
InchiInChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
FormulaC4H10O
PubChem ID6560
Molweight74.12
LogP0.8
Atoms5
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols
CHEBI-ID46645
Supernatural-IDSN0482691

mVOC Specific Details

Boiling Point
DegreeReference
108 °C peer reviewed
Volatilization
The Henry's Law constant for isobutyl alcohol is 9.78X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that isobutyl alcohol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.3 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 27 days(SRC). Isobutyl alcohol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Isobutyl alcohol is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 10.4 mm Hg at 25 deg C(3).
Literature: (1) Snider JR, Dawson; J Geophys Res 90: 3797-3805 (1985) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of isobutyl alcohol can be estimated to be 2.9(SRC). According to a classification scheme(2), this estimated Koc value suggests that isobutyl alcohol is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of June 10, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
10.4 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStenotrophomonas RhizophilaNANAShestivska et al. 2015
ProkaryotaStenotrophomonas MaltophiliaNANAShestivska et al. 2015
ProkaryotaMycobacterium BovisNANAKüntzel et al. 2018
EukaryotaCandida AlbicansNANAFitzgerald et al. 2022
EukaryotaCandida ParapsilosisNANAFitzgerald et al. 2022
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
ProkaryotaEscherichia ColiNANAHewett et al. 2020
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
EukaryotaCandida TropicalisNANAHertel et al. 2016a
EukaryotaCandida AlbicansNANAHertel et al. 2016a
EukaryotaCandida GlabrataNANAHertel et al. 2016a
EukaryotaCandida KruseiNANAHertel et al. 2016a
ProkaryotaKlebsiella PneumoniaeNANAZechman et al. 1986
ProkaryotaPseudomonas AeruginosaNANAZechman et al. 1986
ProkaryotaStaphylococcus AureusNANAZechman et al. 1986
ProkaryotaStaphylococcus AureusNANAFilipiak et al. 2012
ProkaryotaMycobacterium BovisNANAMcNerney et al. 2012
ProkaryotaEnterobacter CloacaeNALawal et al. 2018
ProkaryotaStenotrophomonas RhizophilaLobaria pulmonaria lichen thalli, AustriaCernava et al. 2015
EukaryotaAlternaria AlternataNAWeikl et al. 2016
EukaryotaFusarium OxysporumNAWeikl et al. 2016
ProkaryotaErwinia AmylovoraNACellini et al. 2018
EukaryotaSaccharomyces CerevisiaeNACaballero Ortiz et al. 2018
EukaryotaFusarium OxysporumonionWang et al. 2018
EukaryotaFusarium ProliferatumonionWang et al. 2018
EukaryotaFusarium Oxysporum0NALi et al. 2018
EukaryotaTrichoderma Harzianum0NALi et al. 2018
EukaryotaFusarium OxysporumNALi et al. 2018
EukaryotaTrichoderma HarzianumNALi et al. 2018
EukaryotaGeotrichum CandidumNASchnürer et al. 1999
EukaryotaPenicillium RoquefortiNASchnürer et al. 1999
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaPaenibacillus PolymyxaNAMülner et al. 2021
EukaryotaAspergillus FlavusITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, ItalyJosselin et al. 2021
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaBacillus LicheniformisLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
EukaryotaFusarium OxysporumNAMoisan et al. 2021
EukaryotaTrichoderma VirideNAMoisan et al. 2021
ProkaryotaStreptococcus PyogenesNational Collection of Type CulturesSlade et al. 2022
ProkaryotaStaphylococcus AureusNational Collections of Industrial Food and Marine Bacteria, American Type Culture Collection, Southmead HospitalSlade et al. 2022
EukaryotaGrosmannia ClavigeraNorthern Forestry Centre Culture Collection (Edmonton, Alberta), originally cultured from the phloem of MPB-infested lodgepole pine trees near Banff, AlbertaWang et al. 2020
EukaryotaOphiostoma Ipsisolated from bark beetle galleries in lodgepole pineWang et al. 2020
EukaryotaMalassezia GlobosaFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
EukaryotaMalassezia RestrictaFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
EukaryotaMalassezia SympodialisFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
EukaryotaMetschnikowia Reukaufiiinhibitory and promoting effects on the growth of different microorganismsisolate from Aconitum piepunense, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaDebaryomyces Hanseniiinhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaMrakia Blollopisinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaTausonia Pullulansinhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaCystofilobasidium Sp.inhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaCystofilobasidium Capitatuminhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaGoffeauzyma Gilvescensinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaMuscodor CrispansWild pineapple plant, Ananas ananassoidesMitchell et al. 2010
ProkaryotaBacillus Amyloliquefaciensn/aNALee et al. 2012
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
EukaryotaTuber Simonean/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Rufumn/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Mesentericumn/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Melanosporumn/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Brumalen/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Aestivumn/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaMuscodor Albusn/aNACorcuff et al. 2011
EukaryotaPhoma Sp.n/aNAStrobel et al. 2011
EukaryotaAscocoryne Sarcoidesn/aNAMallette et al.  2012
EukaryotaPhomopsis Sp.naendophyte of Odontoglossum sp.Singh et al. 2011
EukaryotaPenicillium Glabrumcompost Fischer et al. 1999
ProkaryotaStreptomyces Albidoflavusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Rishiriensisn/aNASchöller et al. 2002
ProkaryotaStreptomyces Antibioticusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Aureofaciensn/aNASchöller et al. 2002
ProkaryotaStreptomyces Coelicolorn/aNASchöller et al. 2002
ProkaryotaStreptomyces Diastatochromogenesn/aNASchöller et al. 2002
ProkaryotaStreptomyces Griseusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Hirsutusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Murinusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Olivaceusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Thermoviolaceusn/aNASchöller et al. 2002
EukaryotaPenicillium Aurantiogriseumn/aNABörjesson et al. 1990
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
EukaryotaTuber Melanosporumn/aNASplivallo et al. 2007
EukaryotaTuber Indicumn/aNASplivallo et al. 2007
EukaryotaTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Borchiin/aProf. MattiaProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
EukaryotaTrichoderma Pseudokoningiin/aNAWheatley et al. 1997
EukaryotaAspergillus Candiduscompost Fischer et al. 1999
EukaryotaPaecilomyces Variotiicompost Fischer et al. 1999
EukaryotaCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
EukaryotaMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al. 1991
EukaryotaSaccharomyces Cerevisiaegrape vineBecher et al. 2012
ProkaryotaEnterobacter Cloacaenaubiquitary,intestinalSchöller et al. 1997
ProkaryotaThermoactinomyces VulgarisnasoilWilkins 1996
ProkaryotaThermomonospora FuscanasoilWilkins 1996
EukaryotaAspergillus Versicolornadamp indoor environments, food productsSunesson et al. 1995
EukaryotaPenicillium Communenain dry-cured meat products, cheeseSunesson et al. 1995
EukaryotaPaecilomyces Variotiinacompost, soils, food productsSunesson et al. 1995
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaXylaria Sp.phytotoxic on the seed germination, root elongation and seedling respiration of Am. Hypochondriacus and S. lycopersicumHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al. 2016
EukaryotaGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2011
EukaryotaPhoma Sp.nanaNaznin et al. 2014
EukaryotaAmpelomyces Sp.nanaNaznin et al. 2014
ProkaryotaActinomycetes Sp.n/aNASchulz and Dickschat 2007
EukaryotaAspergillus Fumigatuscompost Fischer et al. 1999
EukaryotaEmericella Nidulanscompost Fischer et al. 1999
EukaryotaPenicillium Brevicompactumcompost Fischer et al. 1999
EukaryotaPenicillium Clavigerumcompost Fischer et al. 1999
EukaryotaPenicillium Cyclopiumcompost Fischer et al. 1999
EukaryotaPenicillium Crustosumcompost Fischer et al. 1999
ProkaryotaLeuconostoc Lactisnacow cheesePogačić et al. 2016
EukaryotaTuber Melanosporumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaSaccharomyces CerevisiaeInhibited growth and sporulation of Aspergillus niger.NAStotzky and Schenck 1976
EukaryotaBoletus VariegatusInhibited growth and sporulation of Aspergillus niger.NAStotzky and Schenck 1976
EukaryotaFomes Sp.Inhibited growth and sporulation of Aspergillus niger.NAStotzky and Schenck 1976
ProkaryotaClostridium Sp.n/aNAStotzky and Schenck 1976
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
EukaryotaChalaropsis ThielavioidesNACollins 1960
EukaryotaTrichoderma Viriden/aNAHung et al. 2013
EukaryotaTuber MesentericumNoneNoneMarch et al. 2006
EukaryotaRhizoctonia Solanicollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
ProkaryotaPaenibacillus Polymyxacollection TU GrazRybakova et al. 2017
EukaryotaVerticillium Longisporumcollection TU GrazRybakova et al. 2017
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANALjunggren et al. 2019
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
EukaryotaMetschnikowia SaccharicolaNANALjunggren et al. 2019
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
EukaryotaMeyerozyma GuilliermondiiNANAZhao et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
EukaryotaMeyerozyma GuilliermondiiXiong et al. 2023
EukaryotaSaccharomyces CerevisiaeQin et al. 2024
EukaryotaLentinula EdodesGeng et al. 2024
EukaryotaFusarium GraminearumBallot et al. 2023
ProkaryotaLactobacillus PlantarumZhang et al. 2023
ProkaryotaEnterobacter AgglomeransTallon et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStenotrophomonas RhizophilaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaMycobacterium BovisHEYMNTD/GC-MSno
EukaryotaCandida AlbicansYPDSPME/GC-MSno
EukaryotaCandida AlbicansTSBSPME/GC-MSno
EukaryotaCandida ParapsilosisTSBSPME/GC-MSno
EukaryotaCandida ParapsilosisYPDSPME/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaEscherichia ColiBHISPME/GC-MSno
ProkaryotaEscherichia ColiTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
ProkaryotaStaphylococcus AureusBHISPME/GC-MSno
ProkaryotaStaphylococcus AureusTSBSPME/GC-MSno
EukaryotaCandida TropicalisSDATD/GC-MSno
EukaryotaCandida AlbicansSDATD/GC-MSno
EukaryotaCandida GlabrataSDATD/GC-MSno
EukaryotaCandida KruseiSDATD/GC-MSno
ProkaryotaKlebsiella PneumoniaeTSBTD/GC-MSno
ProkaryotaPseudomonas AeruginosaTSBTD/GC-MSno
ProkaryotaStaphylococcus AureusTSBTD/GC-MSno
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
ProkaryotaMycobacterium BovisLG + glycerolTD/GC-MS and SIFT-MSno
ProkaryotaEnterobacter CloacaeLevine EMB agar (LEA) (Fluka Analytical, UK)GC-MSno
ProkaryotaStenotrophomonas RhizophilaR2AGC/MS SPMEno
EukaryotaAlternaria AlternataSynthetic nutrientHead-space sorptive extraction, GC-MSno
EukaryotaFusarium OxysporumSynthetic nutrientHead-space sorptive extraction, GC-MSno
ProkaryotaErwinia AmylovoraLuria-Bertani (LB)PTR-MS / SPME / GC-MSno
EukaryotaSaccharomyces Cerevisiaemedium malt extract agar ± SucroseHS-SPME, GC-MSno
EukaryotaFusarium OxysporumLiquid onion extract medium (LOM)SPME, GC-MSyes
EukaryotaFusarium ProliferatumLiquid onion extract medium (LOM)SPME, GC-MSyes
EukaryotaFusarium OxysporumPDA plateSPME-GC-MSno
EukaryotaTrichoderma HarzianumPDA plateSPME-GC-MSno
EukaryotaFusarium Oxysporumpotato dextrose agarSPME, GC-MSno
EukaryotaTrichoderma Harzianumpotato dextrose agarSPME, GC-MSno
EukaryotaGeotrichum Candidummalt extract agar with 0.5-1.0% acetic acid,Aspergillus flavus and parasiticus agar (AFPA),dichloran rose bengal yeast extract sucrose agar (DRYES)TenaxGC,Chromosorb,HS-SPME, GC-MSno
EukaryotaPenicillium Roquefortimalt extract agar with 0.5-1.0% acetic acidTenaxGC,Chromosorb,HS-SPME, GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSyes
ProkaryotaPaenibacillus Polymyxa