Results for:
Species: Pseudomonas corrugata

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


Pyrazine

Mass-Spectra

Compound Details

Synonymous names
PYRAZINE
290-37-9
1,4-Diazine
p-Diazine
Paradiazine
Piazine
1,4-Diazabenzene
pyrazin
1,4-Diazin
NSC-400221
DTXSID8049410
FEMA NO. 4015
CHEBI:30953
pyrazine phase IV
pyrazine phase III
MFCD00006122
2JKE371789
Pyrazines
CCRIS 1331
EINECS 206-027-6
NSC 400221
UNII-2JKE371789
Piazine (obsol.)
1, 4-Diazabenzene
Pyrazine, >=99%
PYRAZINE [FHFI]
PYRAZINE [MI]
Pyrazine, >=99%, FG
Pyrazine, analytical standard
CHEMBL15797
DTXCID7029370
AMY2647
STR04325
Tox21_202911
BBL027560
NSC400221
STL373491
AKOS006223200
Pyrazine, purum, >=98.0% (GC)
CS-W013756
MCULE-7343822850
NCGC00260457-01
BP-10420
CAS-290-37-9
DB-003769
NS00010841
P0544
EN300-72616
A819731
A935224
Q424284
Q-100368
InChI=1/C4H4N2/c1-2-6-4-3-5-1/h1-4
F0001-0907
Microorganism:

Yes

IUPAC namepyrazine
SMILESC1=CN=CC=N1
InchiInChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
FormulaC4H4N2
PubChem ID9261
Molweight80.09
LogP-0.2
Atoms6
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds nitrogen compounds pyrazines heterocyclic compounds
CHEBI-ID30953
Supernatural-IDSN0198952

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FumigatusNANAAhmed et al. 2018
EukaryotaAspergillus Versicolorwild strainsSchleibinger et al. 2005
EukaryotaChaetomium Globosumwild strainsSchleibinger et al. 2005
EukaryotaEurotium Amstelodamiwild strainsSchleibinger et al. 2005
EukaryotaPenicillium Brevicompactumwild strainsSchleibinger et al. 2005
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaPseudomonas AeruginosaLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald 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 110NACalvo et al. 2020
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
ProkaryotaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
ProkaryotaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusAMMTD/GC-MSno
EukaryotaAspergillus Versicoloringrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaChaetomium Globosumingrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaEurotium Amstelodamiingrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaPenicillium Brevicompactumingrain (woodchip)SIM/GCMS / Tenaxno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSB mediaHS-SPME/GC-MSno
ProkaryotaBacillus VelezensisMOLP mediaSPME/GC-MSno
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
ProkaryotaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
ProkaryotaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaStaphylococcus Equorumtryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaBacillus Atrophaeustryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.tryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPseudomonas SegetisMOLPHS-SPME-GC/MSno
ProkaryotaPseudomonas Segetistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus Velezensistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisMOLPHS-SPME-GC/MSno
ProkaryotaPsychrobacillus Vulpistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno


Benzene-1,4-diamine

Mass-Spectra

Compound Details

Synonymous names
p-Phenylenediamine
106-50-3
benzene-1,4-diamine
1,4-BENZENEDIAMINE
1,4-Diaminobenzene
1,4-Phenylenediamine
4-Aminoaniline
para-phenylenediamine
p-Diaminobenzene
p-Aminoaniline
Orsin
4-Phenylenediamine
Paraphenylenediamine
p-Benzenediamine
Fouramine D
Futramine D
Benzofur D
Developer PF
Fourrine D
Fur Yellow
Santoflex IC
Santoflex LC
Durafur Black R
Pelagol D
Tertral D
Pelagol DR
Pelagol Grey D
Peltol D
Fourrine 1
Furro D
Ursol D
Renal PF
Zoba Black D
Developer 13
Nako H
BASF ursol D
Fenylenodwuamina
p-Phenyldiamine
Oxidation base 10
P-PHENYLENE DIAMINE
Rodol D
Usaf ek-394
C.I. Developer 13
Fur Black 41867
Paraphenylen-diamine
paraphenylene-diamine
p-Fenylendiamin
FUR Brown 41866
C.I. Oxidation Base 10
CI Developer 13
p-phenylenediamine base
CI Oxidation Base 10
Fur Black 41866
CI 76060
NSC 4777
CCRIS 509
C.I. 76060
CHEBI:51403
HSDB 2518
EINECS 203-404-7
UNII-U770QIT64J
U770QIT64J
DTXSID9021138
AI3-00710
NSC-4777
p-PhenylenediaMine(p-PDA)
DTXCID401138
EC 203-404-7
MFCD00007901
NCGC00159375-02
NCGC00159375-04
p-Fenylendiamin [Czech]
PARAPHENYLENEDIAMINE (MART.)
PARAPHENYLENEDIAMINE [MART.]
Fenylenodwuamina [Polish]
Black for Fur D
1,4-diaminobenzol
CAS-106-50-3
4-phenylene diamine
1,4-phenylene diamine
Phenylenediamine, para-
PARA PHENYLENE DIAMINE
p-phenylendiamine
4-amino-aniline
Aminogen II
para-diaminobenzene
ELF Color
p-phenylene-diamine
paraphenylene diamine
1,4-diamino benzene
para-phenylene diamine
Phenylenediamine, para
FOURRINE I
MAKO H
FUR BLACK R
WLN: ZR DZ
Epitope ID:114080
SCHEMBL27981
1,4-DIAMINO-BENZENE
USAF EK-391
HSDB 6256 (Salt/Mix)
CHEMBL403741
P-PHENYLENEDIAMINE [MI]
NSC4777
P-PHENYLENEDIAMINE [INCI]
C.I. 76076 (Salt/Mix)
1,4-BENZENEDIAMINE [HSDB]
AMY40784
P-PHENYLENEDIAMINE [WHO-DD]
PARAPHENYLENEDIAMINE [VANDF]
STR01091
Tox21_111615
Tox21_201993
Tox21_302943
BBL011602
STL163334
AKOS005716327
p-Phenylenediamine, sublimed, >=99%
Tox21_111615_1
1,4-Benzendiamine;1,4-Di-aminobenzol
DB14141
MCULE-9588027148
UN 1673
p-Phenylenediamine, flakes, >=99.5%
NCGC00159375-03
NCGC00159375-05
NCGC00256482-01
NCGC00259542-01
BP-31236
p-Phenylenediamine, >=99.0% (GC/NT)
PHENYLENEDIAMINE, PARA, SOLID (DOT)
NS00010864
P0170
EN300-19064
C19499
Obeo The Mee Plus Hair Color Cream Dark Brown
Obeo The Mee Plus Hair Color Cream Natural Brown
Q415024
TMCA HAIR COLOR Number Six (Natural dark brown)
p-Phenylenediamine, technical, >=97.0% (GC/NT)
1,4-Phenylenediamine 2000 microg/mL in Acetonitrile
p-Phenylenediamine [UN1673] [Keep away from food]
Z104472524
InChI=1/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H
p-Phenylenediamine, zone-refined, purified by sublimation, >=99%
BEAUTIFUL WOMANS HAIR LOVES COLORFUL BUBBLES HAIR DYE 3N DARK BROWN
Microorganism:

Yes

IUPAC namebenzene-1,4-diamine
SMILESC1=CC(=CC=C1N)N
InchiInChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
FormulaC6H8N2
PubChem ID7814
Molweight108.14
LogP-0.3
Atoms8
Bonds0
H-bond Acceptor2
H-bond Donor2
Chemical Classificationaromatic compounds amines nitrogen compounds benzenoids
CHEBI-ID51403
Supernatural-IDSN0040933

mVOC Specific Details

Boiling Point
DegreeReference
267 °C peer reviewed
Volatilization
The Henry's Law constant for 1,4-benzenediamine is estimated as 6.7X10-10 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 1,4-benzenediamine will be essentially nonvolatile from water surfaces(2,SRC). 1,4-Benzenediamine is not expected to volatilize from dry soil surfaces based on an extrapolated vapor pressure of 0.005 mm Hg at 25 deg C(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) Yaws CL; Handbook of Vapor Pressure. Vol 2 C5-C7 Compounds. Houston, TX: Gulf Publ Co (1994)
Soil Adsorption
Based on a recommended classification scheme(1), an estimated Koc value of 16(SRC), determined from a measured log Kow of -0.3(2) and a recommended regression-derived equation(3), indicates that 1,4-benzenediamine is expected to have high mobility in soil(SRC); however it may form covalent bonds to humic material which would limit movement through soil(4).
Literature: (1) Swann RL et al; Res Rev 85: 23 (1983) (2) Hansch C, Leo A; Exploring QSAR Fundamentals and Applications in Chemistry and Biology. Washington, DC: Amer Chem Soc (1995) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 5-4, 5-10 (1990) (4) Adrian P et al; Chemosphere 18: 1599-1609 (1989)
Vapor Pressure
PressureReference
<1 mm Hg at 21 deg C (technical product)IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: http://monographs.iarc.fr/ENG/Classification/index.php, p. V16 126 (1978)
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano


(methyltrisulfanyl)methane

Mass-Spectra

Compound Details

Synonymous names
Dimethyl trisulfide
3658-80-8
Trisulfide, dimethyl
Methyl trisulfide
DIMETHYLTRISULFIDE
2,3,4-Trithiapentane
Dimethyl trisulphide
(methyltrisulfanyl)methane
dimethyltrisulfane
DMTS
FEMA No. 3275
CH3SSSCH3
3E691T3NL1
NSC-97324
UNII-3E691T3NL1
Dimethyl trisufide
EINECS 222-910-9
2,4-Trithiapentane
NSC 97324
trisulfane, dimethyl-
1,3-Dimethyltrisulfane
AI3-26172
1,3-Dimethyltrisulfane #
SCHEMBL446658
methylsulfanyldisulfanyl-methane
CHEBI:4614
DTXSID9063118
DIMETHYL TRISULFIDE [FHFI]
Dimethyl trisulfide, >=98%, FG
NSC97324
MFCD00039808
NSC801680
s6311
AKOS015897465
NSC-801680
2,3,4-Trithiapentane; NSC 97324
Dimethyl trisulfide, analytical standard
BS-43830
1,3-Dimethyltrisulfane (ACD/Name 4.0)
DB-003633
HY-128454
CS-0099182
D3418
NS00022106
C08372
D90187
InChI=1/C2H6S3/c1-3-5-4-2/h1-2H
A823301
Q-100435
Q5277321
FLAMMABLE LIQUID, N.O.S. (DIMETHYL TRISULPHIDE)
Microorganism:

Yes

IUPAC name(methyltrisulfanyl)methane
SMILESCSSSC
InchiInChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3
FormulaC2H6S3
PubChem ID19310
Molweight126.3
LogP1.3
Atoms5
Bonds2
H-bond Acceptor3
H-bond Donor0
Chemical Classificationsulfides sulfur compounds
CHEBI-ID4614
Supernatural-IDSN0462017

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 ColiNANAAhmed et al. 2023
ProkaryotaKlebsiella PneumoniaeNANAAhmed et al. 2023
ProkaryotaPseudomonas AeruginosaNANAAhmed et al. 2023
ProkaryotaStaphylococcus AureusNANAAhmed et al. 2023
ProkaryotaEscherichia ColiNANAHewett et al. 2020
ProkaryotaPseudomonas AeruginosaNANABean et al. 2016
ProkaryotaBurkholderia CepaciaNANANA
ProkaryotaEscherichia ColiNANALawal et al. 2018a
ProkaryotaEscherichia ColiNANADixon et al. 2022
ProkaryotaHaemophilus InfluenzaeNANAFilipiak et al. 2012
ProkaryotaPseudomonas AeruginosaNANANeerincx et al. 2016
ProkaryotaPseudomonas AeruginosaNANALawal et al. 2018a
ProkaryotaPseudomonas AeruginosaNANANA
ProkaryotaPseudomonas FluorescensNANANA
ProkaryotaPseudomonas PutidaNANANA
ProkaryotaPseudomonas AeruginosaNANAFilipiak et al. 2012
ProkaryotaShewanella PutrefaciensNANANA
ProkaryotaStaphylococcus AureusNANABoots et al. 2014
ProkaryotaStaphylococcus AureusNANALawal et al. 2018a
ProkaryotaStenotrophomonas MaltophiliaNANANA
ProkaryotaStreptococcus PneumoniaeNANAFilipiak et al. 2012
ProkaryotaEscherichia ColiNANAJünger et al. 2012
ProkaryotaProteus MirabilisNANAJünger et al. 2012
ProkaryotaSerratia MarcescensNANAJünger et al. 2012
ProkaryotaShigella SonneiChina Center of Industrial Culture collectionWang et al. 2018
ProkaryotaBacillus Sp.antifungal activity against Fusarium solaniRhizosphere soil of avocadoGuevara-Avendaño et al. 2019
ProkaryotaPseudomonas Putidainhibitory activity against oomycete and fungal pathogens, antibacterial activity against R. pseudosolanacearum, dimethyl trisulphide nematicidal activity against R. similis, effect against Phytophthora rot on black pepper shoot cuttingsBlack pepper rootAgisha et al. 2019
ProkaryotaPseudomonas Fluorescens0Medicago spp. plant rhizospheresHernández-León et al. 2015
ProkaryotaHyphomonas Sp.swine wastewaterCho et al. 2019
ProkaryotaRhizobium Sp.swine wastewaterCho et al. 2019
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 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
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
ProkaryotaPseudomonas AeruginosaLeibnitz 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
ProkaryotaPseudomonas Protegensinhibite the growth of Heterobasidion abietinum 10 and several fungi of different species (Basidiomycete, Ascomycete, Oomycota, Zygomycota)NAPrigigallo et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Istria (Croatia) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Baranya (Hungary) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Somogy (Hungary) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Abruzzo (Italy) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Kalubara (Serbia) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Srem (Serbia) during one truffle season (October 2018–January 2019)Niimi 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
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaEscherichia ColiSwedish Institute for Communicable Disease Control (SMI), Stockholm, SwedenSousa et al. 2023
EukaryotaChromera VeliaCulture Collection of Algae and Protozoa (CCAP) at the SAMS Limited Scottish Marine Institute (Oban, Argyll, Scotland, UK)Koteska et al. 2023
ProkaryotaCoraliitalea Coraliiisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
ProkaryotaSerratia Plymuthican/aNAWeise et al. 2014
ProkaryotaSerratia Proteamaculansn/aNAWeise et al. 2014
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
ProkaryotaSerratia Marcescensn/aNAWeise et al. 2014
ProkaryotaLactococcus Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.NASchulz and Dickschat 2007
ProkaryotaLactobacillus Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.NASchulz and Dickschat 2007
ProkaryotaStreptomyces Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.NASchulz and Dickschat 2007
ProkaryotaActinomycetes Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.NASchulz and Dickschat 2007
ProkaryotaKlebsiella OxytocaThis compound is assumed to have an antagonistic effect against sapstain fungi.NASchulz and Dickschat 2007
ProkaryotaSerratia Sp.This compound is assumed to have an antagonistic effect against sapstain fungi.NASchulz and Dickschat 2007
ProkaryotaStreptomyces Albidoflavusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Sp.n/aNASchöller et al. 2002
ProkaryotaStreptomyces Rishiriensisn/aNASchöller et al. 2002
ProkaryotaStreptomyces Albusn/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 Hygroscopicusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Olivaceusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Thermoviolaceusn/aNASchöller et al. 2002
ProkaryotaPseudomonas FluorescensInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas CorrugataInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas ChlororaphisInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas AurantiacaInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
ProkaryotaLoktanella Sp.n/aNADickschat et al. 2005_4
ProkaryotaDinoroseobacter Shibaen/aNADickschat et al. 2005_4
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
EukaryotaTuber Magnatumn/aItalian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al. 2008
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
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
ProkaryotaBurkholderia Ambifarian/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al. 2013
ProkaryotaBacillus Cereusn/aNABlom et al. 2011
ProkaryotaBurkholderia Anthinan/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 Glathein/aNABlom et al. 2011
ProkaryotaBurkholderia Glumaen/aNABlom et al. 2011
ProkaryotaBurkholderia Kururiensisn/aNABlom et al. 2011
ProkaryotaBurkholderia Latan/aNABlom et al. 2011
ProkaryotaBurkholderia Phenoliruptrixn/aNABlom et al. 2011
ProkaryotaBurkholderia Phytofirmansn/aNABlom et al. 2011
ProkaryotaBurkholderia Pyrrocinian/aNABlom et al. 2011
ProkaryotaBurkholderia Xenovoransn/aNABlom et al. 2011
ProkaryotaChromobacterium Violaceumn/aNABlom et al. 2011
ProkaryotaCupriavidus Necatorn/aNABlom et al. 2011
ProkaryotaPandoraea Norimbergensisn/aNABlom et al. 2011
ProkaryotaPseudomonas Aeruginosan/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
ProkaryotaStenotrophomonas Rhizophilan/aNABlom et al. 2011
ProkaryotaBacillus Amyloliquefaciensn/aNALee et al. 2012
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
ProkaryotaCollimonas Pratensisn/aNAGarbeva et al. 2014
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
ProkaryotaEnterococcus DuransAmerican 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
ProkaryotaLactobacillus LactisAmerican 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
ProkaryotaLeuconostoc MesenteroidesAmerican 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
ProkaryotaListeria MonocytogenesAmerican 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
ProkaryotaStreptococcus ThermophilusAmerican 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
ProkaryotaStreptomyces Sp.NAJones et al. 2017
EukaryotaFusarium VerticillioidesNADickschat et al. 2011
EukaryotaPenicillium Sp.NACitron et al. 2012
ProkaryotaPseudomonas Perolensnasterile fish muscle (Sebastes melanops)Miller et al. 1973
ProkaryotaSalinispora Tropicanamarine sedimentGroenhagen et al. 2016
ProkaryotaPseudonocardia ThermophilanasoilWilkins 1996
ProkaryotaSaccharomonospora RectivirgulanasoilWilkins 1996
ProkaryotaSaccharomonospora ViridisnasoilWilkins 1996
ProkaryotaThermoactinomyces VulgarisnasoilWilkins 1996
ProkaryotaThermomonospora FuscanasoilWilkins 1996
ProkaryotaStreptomyces GriseusnasoilWilkins 1996
ProkaryotaStreptomyces Sp.nabreathing zone of a waste collection workerWilkins 1996
ProkaryotaShewanella Algaeinhibits mycelial growth of Aspergillus flavus and germination of Aspergillus flavus' conidiasea sediment in east China coastGong et al. 2015
ProkaryotaPseudomonas Putidareduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Vranovensisnarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Veroniinarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Chlororaphisnarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Fluorescensnarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Frederiksbergensisnaphyllosphere 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
ProkaryotaChryseobacterium Sp.inhibits growth of Serratia marcescens P87, Escherichia coli WA321 and Staphylococcus aureus 533R4; Serratia marcescens P87 lacks of prodigiosin productionnaTyc et al. 2015
ProkaryotaTsukamurella Sp.inhibits growth of Serratia marcescens P87, Escherichia coli WA321 and Staphylococcus aureus 533R4; Serratia marcescens P87 lacks of prodigiosin productionnaTyc et al. 2015
ProkaryotaDyella Sp.inhibits growth of Serratia marcescens P87, Escherichia coli WA321 and Staphylococcus aureus 533R4; Serratia marcescens P87 lacks of prodigiosin productionnaTyc et al. 2015
ProkaryotaPseudomonas Putidanablack pepper rootSheoran et al. 2015
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
EukaryotaTuber BorchiiAroma active compound in Tuber melanosporum and Tuber aestivum syn Tuber uncinatumnaSplivallo and Ebeler 2015
ProkaryotaLeuconostoc Mesenteroidescan be used to modify or intensify the flavour of industrial cheeses or fermented milks or to preserve the peculiar flavour of traditional dairy productsNAPogačić et al. 2016
ProkaryotaPseudomonas Putidapositive influence of the plant root growth and protection against soil-borne pathogensNASheoran et al. 2015
ProkaryotaBurkholderia CepaciaRhizosphereBlom et al. 2011
ProkaryotaBurkholderia PhenoliruptrixRhizosphereBlom et al. 2011
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
ProkaryotaPseudomonas PutidananaSchöller et al. 1997
ProkaryotaPseudomonas Aeruginosanasoil, water, skin floraSchöller et al. 1997
ProkaryotaEnterobacter Cloacaenaubiquitary,intestinalSchöller et al. 1997
ProkaryotaLeuconostoc Mesenteroidesnagoat cheesePogačić et al. 2016
ProkaryotaMyxobacterium Sp.n/aNADickschat et al. 2004
EukaryotaTuber Magnatumn/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
ProkaryotaPseudomonas SegetisNANAToral et al. 2021
ProkaryotaPsychrobacillus VulpisNANAToral et al. 2021
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaPhytophthora CinnamomiN/APhytophthora cinnamomiQiu R et al. 2014
ProkaryotaMicrobacteriumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaEscherichia ColiNBTD/GC-MSno
ProkaryotaKlebsiella PneumoniaeNBTD/GC-MSno
ProkaryotaPseudomonas AeruginosaNBTD/GC-MSno
ProkaryotaStaphylococcus AureusNBTD/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaLB-LennoxSPME/GC-MSno
ProkaryotaBurkholderia Cepaciatrypticase soy agarTD/GC-MSno
ProkaryotaEscherichia ColiASMTD/GC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaHaemophilus InfluenzaeTryptic soya supp. factors X&VTD/GC-MSno
ProkaryotaPseudomonas AeruginosaBrain Heart InfusionTD/GC-MSno
ProkaryotaPseudomonas AeruginosaASMTD/GC-MSno
ProkaryotaPseudomonas Aeruginosatrypticase soy agarTD/GC-MSno
ProkaryotaPseudomonas Fluorescenstrypticase soy agarTD/GC-MSno
ProkaryotaPseudomonas Putidatrypticase soy agarTD/GC-MSno
ProkaryotaPseudomonas Aeruginosatryptic soy brothTD/GC-MSno
ProkaryotaShewanella Putrefacienstrypticase soy agarTD/GC-MSno
ProkaryotaStaphylococcus AureusMueller–HintonTD/GC-MSno
ProkaryotaStaphylococcus AureusASMTD/GC-MSno
ProkaryotaStenotrophomonas Maltophiliatrypticase soy agarTD/GC-MSno
ProkaryotaStreptococcus PneumoniaeTryptic soyaTD/GC-MSno
ProkaryotaEscherichia ColiColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaProteus MirabilisColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaSerratia MarcescensColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaShigella SonneiSodium chloride brothSPME, GC-MSno
ProkaryotaBacillus Sp.LB agarSPME-GC-MSno
ProkaryotaPseudomonas PutidaLuria Bertani Agarhead space GC/MSno
ProkaryotaPseudomonas FluorescensNutrient AgarSPME-GC-MSno
ProkaryotaHyphomonas Sp.Luria-Bertani (LB)SPME, GC-MSno
ProkaryotaRhizobium Sp.Luria-Bertani (LB)SPME, GC-MSno
ProkaryotaBacillus MuralisNA mediaSPME/GC-MSno
ProkaryotaNovosphingobium LindaniclasticumNA mediaSPME/GC-MSno
ProkaryotaBacillus SubtilisNA mediaSPME/GC-MSno
ProkaryotaBacillus MegateriumNA mediaSPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSB mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas ProtegensLB agar/PD agarGC-MSyes
EukaryotaTuber MagnatumGC-MS-Ono
ProkaryotaChromobacterium VacciniiKing media B (KMB)SBSE-TD-GC×GC-TOF-MSno
ProkaryotaStaphylococcus AureusBHI media, MHB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStaphylococcus EpidermidisBHI media, LB media, MHB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaEscherichia Colirocket lysateHS-SPME/GC-MSno
EukaryotaChromera Veliaseawater media L1OSSA/GC-MSno
ProkaryotaCoraliitalea Coraliimarine broth agarOSSA/GC-MSno
ProkaryotaSerratia PlymuthicaNBIIHeadspace trapping/ GC-MSno
ProkaryotaSerratia ProteamaculansNBIIHeadspace trapping/ GC-MSno
ProkaryotaCollimonas Fungivoranssand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
ProkaryotaSerratia MarcescensNBIIHeadspace trapping/ GC-MSno
ProkaryotaLactococcus Sp.n/an/ano
ProkaryotaLactobacillus Sp.n/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaActinomycetes Sp.n/an/ano
ProkaryotaKlebsiella Oxytocan/an/ano
ProkaryotaSerratia Sp.n/an/ano
ProkaryotaStreptomyces Albidoflavusn/an/ano
ProkaryotaStreptomyces Rishiriensisn/an/ano
ProkaryotaStreptomyces Albusn/an/ano
ProkaryotaStreptomyces Antibioticusn/an/ano
ProkaryotaStreptomyces Aureofaciensn/an/ano
ProkaryotaStreptomyces Coelicolorn/an/ano
ProkaryotaStreptomyces Diastatochromogenesn/an/ano
ProkaryotaStreptomyces Griseusn/an/ano
ProkaryotaStreptomyces Hirsutusn/an/ano
ProkaryotaStreptomyces Hygroscopicusn/an/ano
ProkaryotaStreptomyces Olivaceusn/an/ano
ProkaryotaStreptomyces Thermoviolaceusn/an/ano
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
ProkaryotaLoktanella Sp.n/an/ano
ProkaryotaDinoroseobacter Shibaen/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no
ProkaryotaBurkholderia AmbifariaLuria-Bertani medium, Malt Extractn/ano
ProkaryotaBacillus CereusLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia AnthinaLB Headspace 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 CepaciaLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia FungorumLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GladioliLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlatheiLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlumaeMR-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 LataLB 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 PhenoliruptrixMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhytofirmansMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PyrrociniaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia XenovoransLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaChromobacterium ViolaceumLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaCupriavidus NecatorLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPandoraea NorimbergensisMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas AeruginosaMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas PutidaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia EntomophilaLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia MarcescensLB 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
ProkaryotaStenotrophomonas RhizophilaMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBacillus AmyloliquefaciensTryptic soy agarSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno
ProkaryotaCollimonas Pratensissand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
ProkaryotaBurkholderia Sp.TSBAGC-Q-TOFno
ProkaryotaPaenibacillus Sp.TSBAGC-Q-TOFno
ProkaryotaEnterococcus DuransTS brothGC-MS SPMEyes
ProkaryotaLactobacillus LactisTS brothGC-MS SPMEyes
ProkaryotaLeuconostoc MesenteroidesTS brothGC-MS SPMEyes
ProkaryotaListeria MonocytogenesTS brothGC-MS SPMEyes
ProkaryotaStreptococcus ThermophilusTS brothGC-MS SPMEyes
ProkaryotaStreptomyces Sp.YPD agarGCxGC-TOFMSno
EukaryotaFusarium Verticillioidesno
EukaryotaPenicillium Sp.no
ProkaryotaPseudomonas PerolensTrypticase soil agar (BBL)GC/MSno
ProkaryotaSalinispora Tropicaseawater-based A1GC/MSno
ProkaryotaPseudonocardia ThermophilaNutrient agar CM3GC/MSno
ProkaryotaSaccharomonospora RectivirgulaNutrient agar CM3GC/MSno
ProkaryotaSaccharomonospora ViridisNutrient agar CM3GC/MSno
ProkaryotaThermoactinomyces VulgarisNutrient agar CM3GC/MSno
ProkaryotaThermomonospora FuscaNutrient agar CM3GC/MSno
ProkaryotaStreptomyces GriseusNutrient agar CM3GC/MSno
ProkaryotaStreptomyces Sp.Nutrient agar CM3 + 50mg/l actidioneGC/MSno
ProkaryotaShewanella AlgaeNA mediumSPME-GC/MSyes
ProkaryotaPseudomonas PutidaKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas VranovensisLB mediumGC/MSyes
ProkaryotaPseudomonas VeroniiLB mediumGC/MSyes
ProkaryotaPseudomonas ChlororaphisLB mediumGC/MSyes
ProkaryotaPseudomonas FluorescensLB mediumGC/MSyes
ProkaryotaPseudomonas FrederiksbergensisLB mediumGC/MSyes
ProkaryotaPseudomonas SyringaeLB mediumGC/MSyes
ProkaryotaPseudomonas JesseniiLB mediumGC/MSyes
ProkaryotaChryseobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaTsukamurella Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaDyella Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaPseudomonas PutidaLuria Bertani AgarHeadspace GC/MSno
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
EukaryotaTuber BorchiinaSPME-GC/MS/O); GC-Ryes
ProkaryotaLeuconostoc MesenteroidesMan Rogosa Sharpe broth (MRS)Tenax-trap/GC-MSno
ProkaryotaPseudomonas PutidaTSBPropak Q adsorbent trap/GC-MSno
ProkaryotaBurkholderia CepaciaLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)yes
ProkaryotaBurkholderia PhenoliruptrixMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)yes
ProkaryotaPseudomonas PutidaAB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid GC-FID,GC/MSno
ProkaryotaPseudomonas AeruginosaAB medium + 1% citrateGC-FID,GC/MSno
ProkaryotaEnterobacter CloacaeAB medium + 1% citrateGC-FID,GC/MSno
ProkaryotaLeuconostoc Mesenteroidescurd-based broth mediumGC/MSyes
ProkaryotaMyxobacterium Sp.n/an/ano
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
ProkaryotaPseudomonas SegetisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisMOLPHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus Vulpistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
EukaryotaPhytophthora CinnamomiV8 juice agarSPME/GC-MS/MSno
ProkaryotaMicrobacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


1,3-benzothiazole

Mass-Spectra

Compound Details

Synonymous names
BENZOTHIAZOLE
95-16-9
BENZO[D]THIAZOLE
1,3-Benzothiazole
Benzosulfonazole
1-Thia-3-azaindene
Vangard BT
benzothiazol
USAF EK-4812
FEMA No. 3256
CHEBI:45993
O-2857
MFCD00005775
G5BW2593EP
DTXSID7024586
NSC-8040
BT
DTXCID204586
benzthiazole
FEMA Number 3256
CAS-95-16-9
CCRIS 7893
HSDB 2796
NSC 8040
EINECS 202-396-2
BRN 0109468
UNII-G5BW2593EP
s-benzothiazole
AI3-05742
Benzothiazole, 96%
1,3-Benzothiazole #
BENZOTHIAZOLE [MI]
Epitope ID:138946
EC 202-396-2
SCHEMBL8430
BENZOTHIAZOLE [FHFI]
BENZOTHIAZOLE [HSDB]
WLN: T56 BN DSJ
4-27-00-01069 (Beilstein Handbook Reference)
MLS001050134
Benzothiazole, >=96%, FG
CHEMBL510309
SCHEMBL9304593
NSC8040
Benzothiazole, analytical standard
AMY23315
Tox21_201853
Tox21_303232
BDBM50444460
LT0034
STL268890
AKOS000120178
AC-3297
CS-W013350
FS-4155
HY-W012634
MCULE-5257468117
NCGC00091399-01
NCGC00091399-02
NCGC00257070-01
NCGC00259402-01
BOT
SMR001216577
DB-057562
B0092
NS00000291
Benzothiazole, Vetec(TM) reagent grade, 96%
EN300-19148
D77749
AC-907/25014160
Q419096
Q-100900
F0001-2268
Z104472964
InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5
Microorganism:

Yes

IUPAC name1,3-benzothiazole
SMILESC1=CC=C2C(=C1)N=CS2
InchiInChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
FormulaC7H5NS
PubChem ID7222
Molweight135.19
LogP2
Atoms9
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnitrogen compounds benzenoids heterocyclic compounds thiazoles aromatic compounds sulfur compounds
CHEBI-ID45993
Supernatural-IDSN0150933

mVOC Specific Details

Boiling Point
DegreeReference
227-228 DEG C AT 765 MM HGBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 186
Volatilization
The Henry's Law constant for benzothiazole is estimated as 3.7 X 10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that benzothiazole will volatilize slowly from water surfaces(2,SRC). 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) is estimated as approximately 114 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 832 days(2,SRC). Benzothiazole's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces should be slow(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)
Soil Adsorption
The Koc of benzothiazole is estimated as approximately 295(SRC), using an experimental log Kow of 2.01(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that benzothiazole has moderate mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (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)
MS-Links
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-Antwerp_Univ-AN124202
Massbank Spectrum MSBNK-Antwerp_Univ-AN124204
Massbank Spectrum MSBNK-Antwerp_Univ-AN124208
Massbank Spectrum MSBNK-Athens_Univ-AU405606
Massbank Spectrum MSBNK-Athens_Univ-AU405608
Massbank Spectrum MSBNK-BAFG-CSL2311108601
Massbank Spectrum MSBNK-BAFG-CSL2311108602
Massbank Spectrum MSBNK-BAFG-CSL2311108603
Massbank Spectrum MSBNK-BAFG-CSL2311108604
Massbank Spectrum MSBNK-BAFG-CSL2311108605
Massbank Spectrum MSBNK-CASMI_2016-SM882102
Massbank Spectrum MSBNK-Eawag-EA034302
Massbank Spectrum MSBNK-Eawag-EA034303
Massbank Spectrum MSBNK-Eawag-EA034304
Massbank Spectrum MSBNK-Eawag-EA034305
Massbank Spectrum MSBNK-Eawag-EA034306
Massbank Spectrum MSBNK-Eawag-EA034307
Massbank Spectrum MSBNK-Eawag-EA034308
Massbank Spectrum MSBNK-Eawag-EA034309
Massbank Spectrum MSBNK-Eawag-EA034310
Massbank Spectrum MSBNK-Eawag-EA034311
Massbank Spectrum MSBNK-Eawag-EA034312
Massbank Spectrum MSBNK-Eawag-EA034313
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000473
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008217
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012060
Massbank Spectrum MSBNK-UFZ-UF420801
Massbank Spectrum MSBNK-UFZ-UF420802
Massbank Spectrum MSBNK-UFZ-UF420803
Massbank Spectrum MSBNK-UFZ-WANA042101AD6CPH
Massbank Spectrum MSBNK-UFZ-WANA042103B085PH
Massbank Spectrum MSBNK-UFZ-WANA042105070APH
Massbank Spectrum MSBNK-UFZ-WANA042111C9CFPH
Massbank Spectrum MSBNK-UFZ-WANA042113D9F1PH
Massbank Spectrum MSBNK-UFZ-WANA0421155BE0PH
Massbank Spectrum MSBNK-UFZ-WANA0421213166PH
Massbank Spectrum MSBNK-UFZ-WANA0421237762PH
Massbank Spectrum MSBNK-UFZ-WANA042125AF82PH

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStenotrophomonas MaltophiliaNANAKaeslin et al. 2021
ProkaryotaEscherichia ColiNANADixon et al. 2022
ProkaryotaBacillus SubtilisNAGao et al. 2018
ProkaryotaBacillus Velezensistoxic effects on fungal mycelial growthmaize seedMassawe et al. 2018
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 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
ProkaryotaBacillus Subtilisantifungal activity against Alternaria solaniisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang 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 Subtilisinhibited the mycelial growth of Lasiodiplodia theobromae L26NASudha et al. 2021
EukaryotaTrichoderma Viriden/anot shownWheatley et al. 1997
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
ProkaryotaChondromyces Crocatusn/aNASchulz et al. 2004
ProkaryotaPseudomonas ChlororaphisIt has been shown to inhibit development of sclerotia of fungi.NASchulz and Dickschat 2007
ProkaryotaStreptomyces Sp.It has been shown to inhibit development of sclerotia of fungi.NASchulz and Dickschat 2007
ProkaryotaCyanobacteria Sp.It has been shown to inhibit development of sclerotia of fungi.NASchulz and Dickschat 2007
ProkaryotaMyxobacterium Sp.It has been shown to inhibit development of sclerotia of fungi.NASchulz and Dickschat 2007
ProkaryotaPseudomonas FluorescensInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas CorrugataInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas AurantiacaInhibition of mycelium growth and spore germinationNAFernando 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
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
EukaryotaTuber Magnatumn/aItalian geographical areas (Umbria, Emilia Romagna, Border region area between Emilia Romagna and Marche)Gioacchini et al. 2008
EukaryotaTrichoderma Sp.NANemcovic et al. 2008
EukaryotaAspergillus Sp.NASeifert and King 1982
ProkaryotaSalinispora Tropicanamarine sedimentGroenhagen et al. 2016
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStenotrophomonas MaltophiliaBHISESI-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaBacillus SubtilisLuria-Bertani (LB) agarHS / SPME / GC-MSno
ProkaryotaBacillus VelezensisMinimal salt mediumSPME, GC-MSno
ProkaryotaBacillus MuralisNA mediaSPME/GC-MSno
ProkaryotaNovosphingobium LindaniclasticumNA mediaSPME/GC-MSno
ProkaryotaBacillus SubtilisNA mediaSPME/GC-MSno
ProkaryotaBacillus MegateriumNA mediaSPME/GC-MSno
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes
ProkaryotaPaenibacillus PolymyxaLB agar and M49 (minimal) mediaSPME/GC-MSyes
ProkaryotaStenotrophomonas MaltophiliaNA mediaGC-MSno
ProkaryotaBacillus Subtilisnutrient agar mediumSPME/GC-MSno
EukaryotaTrichoderma Virideminimal agarVOCS were analysed by Integrated Automated Thermal Desorbtion-GC-MS. The isolates were grown on a minimal agar medium with the carbon:nitrogen levels similar to that found in Scots pine wood. Covered cultures were incubated at 25°C for 48h.no
EukaryotaTrichoderma VirideMalt extract/Low mediumGC/MSno
ProkaryotaChondromyces Crocatusn/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaMyxobacterium Sp.n/an/ano
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/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
ProkaryotaNannocystis Exedensn/an/ano
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTrichoderma Sp.no
EukaryotaAspergillus Sp.no
ProkaryotaSalinispora Tropicaseawater-based A1GC/MSno
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)GC-MSno


Nonadecane

Mass-Spectra

Compound Details

Synonymous names
NONADECANE
n-Nonadecane
629-92-5
Nonadekan
UNII-NMY21D3Y5T
NMY21D3Y5T
ISTD
NONADECANE, N-
EINECS 211-116-8
NSC 77136
NSC-77136
AI3-36122
DTXSID9047170
Nonadecane-d40 98 atom % D
CHEBI:32927
HSDB 8349
CH3-[CH2]17-CH3
MFCD00009012
n-Nonadecane 10000 microg/mL in Dichloromethane
Nonadecane, analytical standard
CH3-(CH2)17-CH3
Nonadecane; NSC 77136; n-Nonadecane
nonadecan
N-NONADECANE, 99%
Nonadecane,(S)
Nonadecane, 99%
bmse000764
QSPL 079
DTXCID7027170
NSC77136
LMFA11000578
STK032371
AKOS000487358
MCULE-7331201096
AS-56223
N0282
NS00013026
S0291
D91667
AN-329/40543671
Q150911
5DFF1F48-853A-4CE2-852C-81C871EF1DA6
Microorganism:

Yes

IUPAC namenonadecane
SMILESCCCCCCCCCCCCCCCCCCC
InchiInChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3
FormulaC19H40
PubChem ID12401
Molweight268.5
LogP9.9
Atoms19
Bonds16
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkanes saturated hydrocarbons
CHEBI-ID32927
Supernatural-IDSN0212370

mVOC Specific Details

Boiling Point
DegreeReference
330 °C peer reviewed
Volatilization
The Henry's Law constant for nonadecane is estimated as 68 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that nonadecane is expected to volatilize rapidly 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)(3) is estimated as 1.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 6.5 days(SRC). However, adsorption to suspended solids and sediment is expected to attenuate volatilization(SRC). The estimated volatilization half-life from a model pond is greater than 2 years if adsorption is considered(4). Nonadecane is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4.9X10-5 mm Hg(5).
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) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 14, 2016: http://www2.epa.gov/tsca-screening-tools (4) US EPA; EXAMS II Computer Simulation (1987) (5) Yaws Cl; Handbook of Vapor Pressure. Volume 3 - C8 to C28 Compounds. Houston, TX: Gulf Publishing Co. (1994)
Solubility
In water, 3.7X10-5 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 17, 2016: http://www2.epa.gov/tsca-screening-tools
Literature: #Insoluble in water
Literature: Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 986
Literature: #Slightly soluble in ethanol; soluble in ethyl ether, acetone, carbon tetrachloride
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-424
Literature: #Soluble in alcohol and ether
Literature: Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 986
Soil Adsorption
The Koc of nonadecane is estimated as 3.2X10+5(SRC), using an estimated log Kow of 9.67(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that nonadecane is expected to be immobile in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 14, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
4.9X10-5 mm Hg at 25 deg C (extrapolated)Yaws Cl; Handbook of Vapor Pressure. Volume 3 - C8 to C28 Compounds. Houston, TX: Gulf Publishing Co. (1994)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas FluorescensPlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas MonteiliiPlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas MonteiliiPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas PutidaPlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas RhodesiaePlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas TaiwanensisAntimicrobialrhizosphereJishma et al. 2017
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.n/aNAZou et al. 2007
ProkaryotaStenotrophomonas Maltophilian/aNAZou et al. 2007
ProkaryotaAlcaligenes Faecalisn/aNAZou et al. 2007
ProkaryotaArthrobacter Nitroguajacolicusn/aNAZou et al. 2007
ProkaryotaLysobacter Gummosusn/aNAZou et al. 2007
ProkaryotaSporosarcina Ginsengisolin/aNAZou et al. 2007
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaPseudomonas Putidanablack pepper rootSheoran et al. 2015
ProkaryotaEnterobacter Sp.NANAAlmeida et al. 2022
EukaryotaCyberlindnera FabianiiMa et al. 2023
ProkaryotaLactobacillus PlantarumMa et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas FluorescensNBGS-MSno
ProkaryotaPseudomonas MonteiliiNBGS-MSno
ProkaryotaPseudomonas MonteiliiMR-VP brothGS-MSno
ProkaryotaPseudomonas PutidaNBGS-MSno
ProkaryotaPseudomonas RhodesiaeMR-VP brothGS-MSno
ProkaryotaPseudomonas TaiwanensisNBGS-MSno
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
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaPseudomonas PutidaLuria Bertani AgarSolvent extraction with hexane, GC/MSno
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
EukaryotaCyberlindnera Fabianiituna cooking liquidHS-SPME-GC/MSno
ProkaryotaLactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno


Pentadecane

Mass-Spectra

Compound Details

Synonymous names
Pentadecane
N-PENTADECANE
629-62-9
Pentadekan
Pentadecane, n-
HSDB 5729
EINECS 211-098-1
NSC 172781
UNII-16H6K2S8M2
BRN 1698194
DTXSID6027268
CHEBI:28897
16H6K2S8M2
MFCD00008990
NSC-172781
DTXCID107268
EC 211-098-1
CH3-[CH2]13-CH3
4-01-00-00529 (Beilstein Handbook Reference)
n-Pentadecane 100 microg/mL in Acetonitrile
Pentadecane, analytical standard
CH3-(CH2)13-CH3
Pentadecane; NSC 172781; n-Pentadecane
pentadecan
dipentylfumarate
Medicinal Plant
1-Penfadecane,(S)
PENTADECANE (N)
Pentadecane, >=99%
PENTADECANE [INCI]
ghl.PD_Mitscher_leg0.43
N-PENTADECANE [HSDB]
CH3(CH2)13CH3
CHEMBL1234557
UNII: 16H6K2S8M2
Pentadecane_Ramanathan &Gurudeeban
Pentadecane, >=98.0% (GC)
Tox21_300535
LMFA11000006
NSC172781
STL280516
AKOS015902386
MCULE-1292711626
NCGC00164185-01
NCGC00164185-02
NCGC00254392-01
CAS-629-62-9
LS-14458
NS00003105
P0606
C08388
D97801
Q150831
896D4B7E-BF33-4D54-82CE-7360D88E8DC8
Microorganism:

Yes

IUPAC namepentadecane
SMILESCCCCCCCCCCCCCCC
InchiInChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
FormulaC15H32
PubChem ID12391
Molweight212.41
LogP7.7
Atoms15
Bonds12
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkanes saturated hydrocarbons
CHEBI-ID28897
Supernatural-IDSN0446675

mVOC Specific Details

Boiling Point
DegreeReference
270.6 °C peer reviewed
Volatilization
The Henry's Law constant for n-pentadecane is estimated as 34.4 atm-cu m/mole(SRC) derived from its vapor pressure, 0.00492 mm Hg(1), and water solubility, 4X10-5 mg/L(2). This Henry's Law constant indicates that n-pentadecane is expected to volatilize rapidly from water surfaces(3). 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)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5.8 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 30 months if adsorption is considered(4). n-Pentadecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Pentadecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Washington, DC: Taylor & Francis, (1994) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press, p. 1081 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Solubility
In water, 4.0X10-5 mg/L at 25 deg C
Literature: Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 806
Literature: #Very soluble in ethyl ether, ethanol
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-436
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-pentadecane can be estimated to be 29,200(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-pentadecane is expected to be immobile in soil. In a study conducted to mimic a spill of 1.27 L/sq-m, n-pentadecane (present in JP-4 jet fuel) was transported to a depth of 50 cm; at the end of the study (134 days), it was still detected(3).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 11, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Ross WD et al; Environmental Fate and Biological Consequences of Chemicals Related to Air Force Activities. NTIS AD-A121 288/5. Dayton,OH: Monsanto Research Corp. pp. 173 (1982)
Vapor Pressure
PressureReference
4.92X10-3 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Washington, DC: Taylor & Francis (1994)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas FluorescensPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas PutidaPlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas TaiwanensisPlant growth promotionrhizosphereJishma et al. 2017
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaEscherichia ColiNAKarami et al. 2017
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
ProkaryotaBacillus Velezensismaize seedMassawe et al. 2018
ProkaryotaPseudomonas AeruginosaLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaStreptomyces Philanthiantifungal activity against Aspergillus parasiticus TISTR 3276 and Aspergillus flavus PSRDC-4NABoukaew and Prasertsan 2020
ProkaryotaErwinia Amylovoraenhances Arabidopsis thaliana shoot and root growthbacterial collection of the LabParmagnani et al. 2023
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
EukaryotaTrichoderma Harzianumn/aNAZhang et al. 2014
ProkaryotaBurkholderia Saccharin/aNABlom et al. 2011
ProkaryotaSerratia Entomophilan/aNABlom et al. 2011
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
ProkaryotaPseudomonas Brassicacearumnarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Putidanarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaLactiplantibacillus PlantarumChen et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas FluorescensMR-VP brothGS-MSno
ProkaryotaPseudomonas PutidaNBGS-MSno
ProkaryotaPseudomonas TaiwanensisMR-VP brothGS-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 VelezensisMinimal salt mediumSPME, GC-MSno
ProkaryotaPseudomonas AeruginosaTSB mediaHS-SPME/GC-MSno
ProkaryotaStreptomyces Philanthisterile wheat seedsGC-MSno
ProkaryotaErwinia AmylovoraSBSE/GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
EukaryotaTrichoderma HarzianumMinimal mediaSPME/GC-MSno
ProkaryotaBurkholderia SacchariLB, MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia Entomophilan/aHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
ProkaryotaPseudomonas BrassicacearumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas PutidaKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF 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
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno


4-octylbenzoic Acid

Compound Details

Synonymous names
4-Octylbenzoic acid
3575-31-3
4-n-Octylbenzoic acid
Benzoic acid, 4-octyl-
p-Octylbenzoic acid
Para-octylbenzoic acid
BENZOIC ACID, p-OCTYL-
PWH5I1J38K
NSC-173066
EINECS 222-692-5
4-n-OctylbenzoicAcid
p-n-Octyl benzoic acid
NSC 173066
BRN 1954607
4-Octylbenzoicacid
p-octyl benzoic acid
p-n-octylbenzoic acid
Maybridge1_001984
4-octylbenzoic acid (en)
UNII-PWH5I1J38K
4-Octylbenzoic acid, 99%
4-09-00-01962 (Beilstein Handbook Reference)
SCHEMBL503611
CHEMBL3273770
DTXSID4063088
HMS547C04
CCG-41619
MFCD00042649
NSC173066
AKOS004908305
AS-9143
CS-W010336
MCULE-8941391261
NS00029911
O0137
D91814
EN300-1588378
A874522
SR-01000631680-1
Z1695772825
4-Octylbenzoic acid, puriss., liquid crystal, >=99.0% (T)
Microorganism:

Yes

IUPAC name4-octylbenzoic acid
SMILESCCCCCCCCC1=CC=C(C=C1)C(=O)O
InchiInChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3,(H,16,17)
FormulaC15H22O2
PubChem ID19147
Molweight234.33
LogP6.1
Atoms17
Bonds8
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic acids organic acids
Supernatural-IDSN0477518

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano


2-methylpyrazine

Mass-Spectra

Compound Details

Synonymous names
2-METHYLPYRAZINE
109-08-0
Methylpyrazine
Pyrazine, methyl-
Pyrazine, 2-methyl-
2-METHYL PYRAZINE
2-Methyl-1,4-diazine
2-methyl-pyrazine
FEMA No. 3309
methyl-pyrazine
MFCD00006142
RVC6500U9C
DTXSID4047620
CHEBI:89015
NSC-30412
NSC-49138
pyrazine, 2-methyl
WLN: T6N DNJ B1
CCRIS 2927
EINECS 203-645-8
NSC 30412
UNII-RVC6500U9C
methyl pyrazine
AI3-36550
5-methylpyrazine
monomethylpyrazine
5-methyl pyrazine
NSC30412
2-Methyl-1,4-diazinen
2-Methylpyrazine, >=99%
CHEMBL479791
2-METHYLPYRAZINE [FCC]
2-METHYLPYRAZINE [FHFI]
DTXCID2027620
FEMA 3309
AMY23232
NSC49138
Tox21_303776
AKOS009156584
AC-3331
HY-W067358
MCULE-8697656728
2-Methylpyrazine, >=99%, FCC, FG
NCGC00188126-01
NCGC00357068-01
10-98-0
AS-13593
CAS-109-08-0
PD158410
DB-002464
CS-0059136
M0736
NS00020926
EN300-40909
D73175
Q-100051
Q27161158
F8889-9211
Z415628164
InChI=1/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H
2-Methylpyrazine, European Pharmacopoeia (EP) Reference Standard
2-Methylpyrazine, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC name2-methylpyrazine
SMILESCC1=NC=CN=C1
InchiInChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
FormulaC5H6N2
PubChem ID7976
Molweight94.11
LogP0.2
Atoms7
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationheterocyclic compounds nitrogen compounds pyrazines aromatic compounds
CHEBI-ID89015
Supernatural-IDSN0040749

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAHewett et al. 2020
ProkaryotaPseudomonas AeruginosaNANABean et al. 2012
EukaryotaAspergillus FumigatusNANAAhmed et al. 2018
ProkaryotaEscherichia ColiNANAJünger et al. 2012
ProkaryotaPseudomonas Putidainhibitory activity against oomycete and fungal pathogens, antibacterial activity against R. pseudosolanacearum, dimethyl trisulphide nematicidal activity against R. similis, effect against Phytophthora rot on black pepper shoot cuttingsBlack pepper rootAgisha et al. 2019
ProkaryotaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
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 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
ProkaryotaStaphylococcus AureusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaPseudomonas AeruginosaLeibnitz 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
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
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
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
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.n/aNAZou et al. 2007
ProkaryotaStenotrophomonas Maltophilian/aNAZou et al. 2007
ProkaryotaAlcaligenes Faecalisn/aNAZou et al. 2007
ProkaryotaArthrobacter Nitroguajacolicusn/aNAZou et al. 2007
ProkaryotaLysobacter Gummosusn/aNAZou et al. 2007
ProkaryotaSporosarcina Ginsengisolin/aNAZou et al. 2007
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
ProkaryotaStenotrophomonas MaltophiliaclinicPreti et al. 2009
ProkaryotaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
ProkaryotaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
EukaryotaFusarium Sp.NADickschat 2017
EukaryotaAspergillus Sp.NADickschat 2017
ProkaryotaPseudomonas Putidanablack pepper rootSheoran et al. 2015
ProkaryotaPseudomonas Putidapositive influence of the plant root growth and protection against soil-borne pathogensNASheoran et al. 2015
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
ProkaryotaPseudomonas PutidaNANAPatel et al. 2020
ProkaryotaBacillus SubtilisNANALee et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaPseudomonas Aeruginosalysogeny brothSPME/GCxGC-MSno
EukaryotaAspergillus FumigatusAMMTD/GC-MSno
ProkaryotaEscherichia ColiColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaPseudomonas PutidaLuria Bertani Agarhead space GC/MSno
ProkaryotaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMSno
ProkaryotaBacillus SubtilisLB agarGC-MSno
ProkaryotaPseudomonas FluorescensLB agarGC-MSno
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSB mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus AureusBHI media, LB media, MHB media, TSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStaphylococcus EpidermidisBHI media, LB media, TSB mediaHS-SPME/GC×GC-TOFMSno
EukaryotaGoffeauzyma Gilvescensartificial nectar mediaGC-MSno
EukaryotaRhodotorula Mucilaginosaartificial nectar mediaGC-MSno
EukaryotaVishniacozyma Victoriaeartificial nectar mediaGC-MSno
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
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
ProkaryotaStenotrophomonas MaltophiliaBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
ProkaryotaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
EukaryotaFusarium Sp.no
EukaryotaAspergillus Sp.no
ProkaryotaPseudomonas PutidaLuria Bertani AgarHeadspace GC/MSno
ProkaryotaPseudomonas PutidaTSBPropak Q adsorbent trap/GC-MSno
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaStaphylococcus Equorumtryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus AtrophaeusMOLPHS-SPME-GC/MSno
ProkaryotaBacillus Atrophaeustryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.tryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPseudomonas SegetisMOLPHS-SPME-GC/MSno
ProkaryotaPseudomonas Segetistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaBacillus VelezensisMOLPHS-SPME-GC/MSno
ProkaryotaBacillus Velezensistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisMOLPHS-SPME-GC/MSno
ProkaryotaPsychrobacillus Vulpistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPseudomonas PutidaLuria–Bertani agar (LBA)GC-MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno


Undec-1-ene

Mass-Spectra

Compound Details

Synonymous names
1-UNDECENE
821-95-4
Undec-1-ene
n-1-Undecene
1-Hendecene
Undecene
alpha-Undecene
alpha-Undecylene
alpha-Nonylethylene
Undecene-1
CCRIS 5720
HSDB 1090
.alpha.-Undecene
EINECS 212-483-7
NSC 73983
UNII-1446756A8F
NSC-73983
1446756A8F
DTXSID5061168
CHEBI:77444
MFCD00008956
Hendecene
68526-57-8
1-Undecene, 97%
N-NONYLETHYLENE
?1-UNDECENE
.ALPHA.-UNDECYLENE
1-UNDECENE [HSDB]
3,4-dichlorophenethylalcohol
.ALPHA.-NONYLETHYLENE
DTXCID0048268
NSC73983
EINECS 271-214-1
LMFA11000332
STL453737
AKOS009156849
MCULE-8437878932
LS-14020
DB-056580
NS00038169
U0025
U0052
D92764
EC 271-214-1
Q14745306
Microorganism:

Yes

IUPAC nameundec-1-ene
SMILESCCCCCCCCCC=C
InchiInChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3
FormulaC11H22
PubChem ID13190
Molweight154.29
LogP6.2
Atoms11
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical Classificationunsaturated hydrocarbons alkenes
CHEBI-ID77444
Supernatural-IDSN0062300

mVOC Specific Details

Boiling Point
DegreeReference
192.7 °C peer reviewed
Volatilization
The Henry's Law constant for 1-undecene is estimated as 1.48 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1-undecene is expected to volatilize rapidly 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 hr(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 5 days(SRC). However, the volatilization half-life does not take into account the effects of adsorption. This is apparent from the results of two EXAMS model runs, one in which the effect of adsorption was considered, yielding an estimated half-life of 21 days in a model pond 2 m deep, and one in which the effect of adsorption was ignored, yielding an estimated half-life of 42 hrs in a model pond 2 m deep(3). 1-Undecene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). 1-Undecene is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.493 mm Hg(4).
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) USEPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng NY, NY: Hemisphere Pub Corp 5 Vol (1989)
Solubility
Sol in ether, chloroform, ligroin; insol in water
Literature: Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., 1998-1999., p. 3-327
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1-undecene can be estimated to be about 3180(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-undecene is expected to have slight mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.493 mm Hg @ 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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAAhmed et al. 2023
ProkaryotaAcinetobacter BaumanniiNANAGao et al. 2016
ProkaryotaPseudomonas AeruginosaNANAFitzgerald et al. 2021
ProkaryotaPseudomonas AeruginosaNANAZechman et al. 1986
ProkaryotaPseudomonas AeruginosaNANANeerincx et al. 2016
ProkaryotaPseudomonas AeruginosaNANABoots et al. 2014
ProkaryotaPseudomonas AeruginosaNANALawal et al. 2018a
ProkaryotaPseudomonas AeruginosaNANANA
ProkaryotaPseudomonas PutidaNANANA
ProkaryotaPseudomonas FluorescensNANANA
ProkaryotaPseudomonas AeruginosaNANAFilipiak et al. 2012
ProkaryotaShewanella PutrefaciensNANANA
ProkaryotaStenotrophomonas MaltophiliaNANANA
ProkaryotaPseudomonas AeruginosaNANAJünger et al. 2012
ProkaryotaPseudomonas AeruginosaNALawal 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
ProkaryotaPseudomonas AeruginosaNATimm et al. 2018
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
ProkaryotaPseudomonas Aeruginosastimulate 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
ProkaryotaAneurinibacillus Aneurinilyticusstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaPseudomonas Palleronianaavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaArthrobacter Nicotinovoransstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaPantoea Vagansstimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
ProkaryotaPseudomonas Azotoformansstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaPseudomonas AeruginosaLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
ProkaryotaBacillus Amyloliquefaciensn/aNALee et al. 2012
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
ProkaryotaPseudomonas Sp.n/aNASchulz and Dickschat 2007
ProkaryotaShewanella Sp.n/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
EukaryotaTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
ProkaryotaBurkholderia Andropogonisn/aNABlom et al. 2011
ProkaryotaBurkholderia Anthinan/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 Glathein/aNABlom et al. 2011
ProkaryotaBurkholderia Glumaen/aNABlom et al. 2011
ProkaryotaBurkholderia Graminisn/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 Terricolan/aNABlom et al. 2011
ProkaryotaBurkholderia Thailandensisn/aNABlom et al. 2011
ProkaryotaCellulomonas Udan/aNABlom et al. 2011
ProkaryotaChromobacterium Violaceumn/aNABlom et al. 2011
ProkaryotaEscherichia Colin/aNABlom et al. 2011
ProkaryotaLimnobacter Thiooxidansn/aNABlom et al. 2011
ProkaryotaPseudomonas Aeruginosan/aNABlom et al. 2011
ProkaryotaPseudomonas Fluorescensn/aNABlom et al. 2011
ProkaryotaPseudomonas Putidan/aNABlom et al. 2011
ProkaryotaSerratia Plymuthican/aNABlom et al. 2011
ProkaryotaKlebsiella Pneumoniaen/aNAElgaali et al. 2002
ProkaryotaShewanella PutrefaciensAmerican 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
ProkaryotaCitrobacter FreundiiAmerican 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
ProkaryotaEnterobacter AerogenesAmerican 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
ProkaryotaEnterobacter CloacaeAmerican 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
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
ProkaryotaShigella SonneiAmerican 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
ProkaryotaAcinetobacter JohnsoniiAmerican 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
ProkaryotaPseudomonas FluorescensAmerican 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
ProkaryotaLactobacillus LactisAmerican 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
ProkaryotaStreptococcus ThermophilusAmerican 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
ProkaryotaPseudomonas FluorescensNACheng et al. 2016
ProkaryotaPseudomonas PutidananaSchöller et al. 1997
ProkaryotaPseudomonas Fluorescensnasoil, water, plantsSchöller et al. 1997
ProkaryotaPseudomonas Aeruginosanasoil, water, skin floraSchöller et al. 1997
ProkaryotaPseudomonas TolaasiinanaLo Cantore et al. 2015
ProkaryotaPseudomonas Brassicacearumlyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Putidalyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Vranovensisinhibits the mycelial growth of P. infestans and changes its sporulation behaviorrhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Veroniiinhibits the mycelial growth of P. infestans and changes its sporulation behaviorrhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Chlororaphisinhibits the mycelial growth of P. infestans and changes its sporulation behaviorrhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Fluorescensinhibits the mycelial growth of P. infestans and changes its sporulation behaviorrhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Frederiksbergensisinhibits the mycelial growth of P. infestans and changes its sporulation behaviorphyllosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas AeruginosananaBriard et al. 2016
ProkaryotaPseudomonas Chlororaphisinhibits nematode developmentRhizosphere of maize, Kiev region, UkrainePopova et al. 2014
ProkaryotaPseudomonas Putidanablack pepper rootSheoran et al. 2015
ProkaryotaPseudomonas Putidapositive influence of the plant root growth and protection against soil-borne pathogensNASheoran et al. 2015
ProkaryotaPseudomonas Aeruginosacan be used as biomarker for detection of this bacteriaNAYusuf et al. 2015
ProkaryotaBurkholderia CepaciaRhizosphereBlom et al. 2011
ProkaryotaPseudomonas Trivialisn/aNAKai et al. 2007
ProkaryotaPseudomonas Fluorescensn/aNAKai et al. 2007
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
ProkaryotaPseudomonas AeruginosaclinicPreti et al. 2009
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaNBTD/GC-MSno
ProkaryotaAcinetobacter BaumanniiBacT/ALERT SASPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSBSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaBHISPME/GC-MSno
ProkaryotaPseudomonas AeruginosaLBSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSBTD/GC-MSno
ProkaryotaPseudomonas AeruginosaBrain Heart InfusionTD/GC-MSno
ProkaryotaPseudomonas AeruginosaMueller–HintonTD/GC-MSno
ProkaryotaPseudomonas AeruginosaASMTD/GC-MSno
ProkaryotaPseudomonas Aeruginosatrypticase soy agarTD/GC-MSno
ProkaryotaPseudomonas Putidatrypticase soy agarTD/GC-MSno
ProkaryotaPseudomonas Fluorescenstrypticase soy agarTD/GC-MSno
ProkaryotaPseudomonas Aeruginosatryptic soy brothTD/GC-MSno
ProkaryotaShewanella Putrefacienstrypticase soy agarTD/GC-MSno
ProkaryotaStenotrophomonas Maltophiliatrypticase soy agarTD/GC-MSno
ProkaryotaPseudomonas AeruginosaColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaPseudomonas AeruginosaLevine EMB agar (LEA) (Fluka Analytical, UK)GC-MSno
EukaryotaPythium OligandrumV8 juice agarSPME/GC-MS/MSno
ProkaryotaPseudomonas AeruginosaMOPS glucoseSPME, GC-MSyes
ProkaryotaPseudomonas FluorescensLB agarGC-MSno
ProkaryotaPseudomonas Sp.LB media, DYGS media, ANGLE mediaHS-SPME/GC-MSyes
ProkaryotaPseudomonas AeruginosaLB mediaSPME/GC-MSno
ProkaryotaBacillus Sp.LB mediaSPME/GC-MSno
ProkaryotaAneurinibacillus AneurinilyticusLB mediaSPME/GC-MSno
ProkaryotaPseudomonas PalleronianaLB mediaSPME/GC-MSno
ProkaryotaArthrobacter NicotinovoransLB mediaSPME/GC-MSno
ProkaryotaPantoea VagansLB mediaSPME/GC-MSno
ProkaryotaPseudomonas AzotoformansTSB media, MR-VP (Methyl Red-Vogos Proskeur) media, M+S (Murashige and Skoog) mediaSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSB mediaHS-SPME/GC-MSno
ProkaryotaBacillus AmyloliquefaciensTryptic soy agarSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPseudomonas Sp.n/an/ano
ProkaryotaShewanella Sp.n/an/ano
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
EukaryotaTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)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
ProkaryotaBurkholderia AnthinaLB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaledonicaAngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CaribensisAngle 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 Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia CepaciaAngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia FungorumLB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GladioliLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlatheiLB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GlumaeLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia GraminisMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia LataLB and AngleHeadspace 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 AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhenoliruptrixLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PhytofirmansLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia PyrrociniaLB Headspace 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 TerricolaLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBurkholderia ThailandensisLB 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
ProkaryotaChromobacterium ViolaceumMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaEscherichia ColiLB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaLimnobacter ThiooxidansLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas Aeruginosa LB, 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
ProkaryotaPseudomonas FluorescensLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaPseudomonas PutidaLB, MS and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaSerratia PlymuthicaLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaKlebsiella PneumoniaeTS brothHS-SPME/GC-MS no
ProkaryotaShewanella PutrefaciensTS brothGC-MS Super Qno
ProkaryotaCitrobacter FreundiiTS brothGC-MS SPMEyes
ProkaryotaEnterobacter AerogenesTS brothGC-MS SPMEyes
ProkaryotaEnterobacter CloacaeTS brothGC-MS SPMEyes
ProkaryotaEscherichia ColiTS brothGC-MS SPMEyes
ProkaryotaShigella SonneiTS brothGC-MS SPMEyes
ProkaryotaAcinetobacter JohnsoniiTS brothGC-MS SPMEyes
ProkaryotaPseudomonas FluorescensTS brothGC-MS SPMEyes
ProkaryotaShewanella PutrefaciensTS brothGC-MS SPMEyes
ProkaryotaLactobacillus LactisTS brothGC-MS SPMEyes
ProkaryotaStreptococcus ThermophilusTS brothGC-MS SPMEyes
ProkaryotaPseudomonas FluorescensKings B + rif,+kann; PDA GC-Q-TOF-MSno
ProkaryotaPseudomonas PutidaAB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid GC-FID,GC/MSno
ProkaryotaPseudomonas FluorescensAB medium + 1% citrateGC-FID,GC/MSno
ProkaryotaPseudomonas AeruginosaAB medium + 1% citrateGC-FID,GC/MSno
ProkaryotaPseudomonas TolaasiiKBSPME-GCno
ProkaryotaPseudomonas BrassicacearumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas PutidaKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas VranovensisLB mediumGC/MSyes
ProkaryotaPseudomonas VeroniiLB mediumGC/MSyes
ProkaryotaPseudomonas ChlororaphisLB mediumGC/MSyes
ProkaryotaPseudomonas FluorescensLB mediumGC/MSyes
ProkaryotaPseudomonas FrederiksbergensisLB mediumGC/MSyes
ProkaryotaPseudomonas Aeruginosaminimal medium/ Brian mediumSPME-GC/MSno
ProkaryotaPseudomonas ChlororaphisLB mediumSPME-GC/MSno
ProkaryotaPseudomonas PutidaLuria Bertani AgarHeadspace GC/MSno
ProkaryotaPseudomonas PutidaTSBPropak Q adsorbent trap/GC-MSno
ProkaryotaPseudomonas Aeruginosablood agar base (TSBA)SPME/GC-MS no
ProkaryotaBurkholderia CepaciaAngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)yes
ProkaryotaPseudomonas Trivialisn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaPseudomonas AeruginosaBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Compound Details

Synonymous names
DECANE
124-18-5
n-Decane
Nonane, methyl-
NK85062OIY
73138-29-1
DTXSID6024913
CHEBI:41808
NSC-8781
MFCD00008954
Decyl hydride
Decane, analytical standard
DTXCID704913
CAS-124-18-5
D10
HSDB 63
CCRIS 653
NSC 8781
EINECS 204-686-4
UN2247
BRN 1696981
decan
Decane; Cactus Normal Paraffin N 10; NSC 8781; n-Decane
UNII-NK85062OIY
normal-decane
AI3-24107
Decane, n-
Decane, 99%
DECANE [HSDB]
DECANE [INCI]
Decane, >=95%
SYNTSOL LP 10
EC 204-686-4
4-01-00-00464 (Beilstein Handbook Reference)
Decane, anhydrous, >=99%
CHEMBL134537
QSPL 111
WLN: 10H
n-C10H22
NSC8781
Decane, ReagentPlus(R), >=99%
CACTUS NORMAL PARAFFIN N 10
Tox21_201881
Tox21_300336
LMFA11000568
STL280316
Decane, purum, >=95.0% (GC)
Decane, purum, >=98.0% (GC)
AKOS005145676
MCULE-6071426098
n-Decane 1000 microg/mL in Methanol
UN 2247
s11595
Decane, SAJ special grade, >=99.0%
NCGC00247996-01
NCGC00247996-02
NCGC00254283-01
NCGC00259430-01
63335-87-5
LS-13903
n-Decane [UN2247] [Flammable liquid]
DB-089700
DB-307803
D0011
NS00010712
S0282
S0554
EN300-19466
Q150717
J-005051
J-520211
F1908-0171
DBF497D1-4529-4457-841E-9D33CDF22B1C
InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H
116372-01-1
Microorganism:

Yes

IUPAC namedecane
SMILESCCCCCCCCCC
InchiInChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
FormulaC10H22
PubChem ID15600
Molweight142.28
LogP5
Atoms10
Bonds7
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsaturated hydrocarbons alkanes
CHEBI-ID41808
Supernatural-IDSN0066711

mVOC Specific Details

Boiling Point
DegreeReference
174.1 °C peer reviewed
Volatilization
The Henry's Law constant for n-decane is estimated as 5.15 atm-cu m/mole(SRC) derived from its vapor pressure, 1.43 mm Hg(1), and water solubility, 0.052 mg/L(2). This Henry's Law constant indicates that n-decane is expected to volatilize rapidly from water surfaces(3). 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)(3) is estimated as 3.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.7 days(SRC). n-Decane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Decane is expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC). Biodegradation studies in soil have observed volatilization to be a more important removal process than biodegradation for n-decane(4,5).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub. Corp. (1989) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press, p. 745 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Stronguilo ML et al; Chemosphere 29: 272-81 (1994) (5) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-9 (1993)
Literature: #First-order evaporation constants of n-decane in 3-mm layer No 2 fuel oil, darkened room, wind speed 21 km/hr: at 5 deg C, 1.19X10-3/min; at 10 deg C, 1.87X10-3/min; at 20 deg C, 3.44X10-3/min; at 30 deg C, 6.98X10-3/min
Literature: Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. 655
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-decane can be estimated to be 1500(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-decane is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 9, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.43 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
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
ProkaryotaPseudomonas AeruginosaNANABean et al. 2016
ProkaryotaPseudomonas AeruginosaNANAFitzgerald et al. 2021
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
ProkaryotaBacillus Toyonensisstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaPseudomonas Azotoformansstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaStreptomyces Salmoniscontrol of postharvest anthracnose disease of chili caused by Colletotrichum gloeosporioides PSU-03Phitsanulok Seed Research and Development Center, Department of Agriculture, Ministry of Agriculture and Cooperatives, ThailanBoukaew et al. 2021
ProkaryotaPseudomonas AeruginosaLeibnitz 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
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
EukaryotaTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaCladosporium CladosporioidesNAHedlund et al. 1995
EukaryotaCladosporium HerbarumNAHedlund et al. 1995
EukaryotaPenicillium SpinulosumNAHedlund et al. 1995
ProkaryotaBacillus Subtilistriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al. 2004
ProkaryotaBacillus Amyloliquefacienstriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al. 2004
EukaryotaTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
EukaryotaMeyerozyma GuilliermondiiXiong et al. 2023
EukaryotaSaccharomyces CerevisiaeQin et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiTSBSPME/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaEscherichia ColiBHISPME/GC-MSno
ProkaryotaPseudomonas AeruginosaLB-LennoxSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaLBSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaBHISPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusBHISPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
ProkaryotaStaphylococcus AureusTSBSPME/GC-MSno
ProkaryotaBacillus ToyonensisM+S (Murashige and Skoog) mediaSPME/GC-MSno
ProkaryotaPseudomonas AzotoformansMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaStreptomyces SalmonisGYM agarSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus AureusBHI media, LB media, MHB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStaphylococcus EpidermidisBHI media, LB media, MHB media, TSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
EukaryotaTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaCladosporium CladosporioidesGC-MSno
EukaryotaCladosporium HerbarumGC-MSno
EukaryotaPenicillium SpinulosumGC-MSno
ProkaryotaBacillus SubtilisMurashige and Skoog mediumcapillary GC;GC/MSyes
ProkaryotaBacillus AmyloliquefaciensMurashige and Skoog mediumcapillary GC;GC/MSyes
EukaryotaTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
EukaryotaMeyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
EukaryotaSaccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno


Undecane

Mass-Spectra

Compound Details

Synonymous names
Undecane
N-UNDECANE
1120-21-4
Hendecane
n-Hendecane
CCRIS 3796
Hendekan
Undekan
HSDB 5791
UNII-JV0QT00NUE
JV0QT00NUE
EINECS 214-300-6
NSC 66159
BRN 1697099
DTXSID9021689
CHEBI:46342
AI3-21126
UNDECANE, N-
NSC-66159
DTXCID301689
EC 214-300-6
4-01-00-00487 (Beilstein Handbook Reference)
Decane, methyl-
MFCD00008959
61193-21-3
Undecane, >=99%
Undecane, analytical standard
CH3-(CH2)9-CH3
CH3-[CH2]9-CH3
UND
HALPACLEAN
UN2330
undecan
Undecane, 99%
NIKKO ELACE
UNDECANE [INCI]
Undecane [UN2330] [Flammable liquid]
N-UNDECANE [HSDB]
UNII: JV0QT00NUE
CHEMBL132474
QSPL 058
n-C11H24
HY-N8593
NSC66159
Tox21_300076
LMFA11000591
AKOS005145675
MCULE-7319807036
UN 2330
NCGC00247896-01
NCGC00254001-01
LS-14030
CAS-1120-21-4
DB-041031
CS-0148678
NS00004614
U0002
Q150731
J-002689
17398EC4-D16F-42F6-8A27-60F8EC075469
InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H
Microorganism:

Yes

IUPAC nameundecane
SMILESCCCCCCCCCCC
InchiInChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
FormulaC11H24
PubChem ID14257
Molweight156.31
LogP5.6
Atoms11
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsaturated hydrocarbons alkanes
CHEBI-ID46342
Supernatural-IDSN0333997

mVOC Specific Details

Boiling Point
DegreeReference
195.9 °C peer reviewed
Volatilization
The Henry's Law constant for n-undecane is estimated as 6.1 atm-cu m/mole(SRC) derived from its vapor pressure, 0.412 mm Hg(1), and water solubility, 0.014 mg/L(2). This Henry's Law constant indicates that n-undecane is expected to volatilize rapidly from water surfaces(3). 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)(3) is estimated as 3.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is about 1 month if adsorption is considered(4). n-Undecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Undecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999) (2) Shaw DG; Hydrocarbons with Water and Seawater. Part II: Hydrocarbons C8 to C36. International Union of Pure and Applied Chemistry. Solubility Data Series. Vol 38 p. 326 (1989) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) USEPA; EXAMS II Computer Simulation (1987)
Solubility
In water, 0.014 mg/L at 25 deg (critical evaluation of all available data)
Literature: Shaw DG; Hydrocarbons with Water and Seawater. Part II: Hydrocarbons C8 to C36. International Union of Pure and Applied Chemistry. Solubility Data Series. Vol 38 p. 326 (1989)
Literature: #In water, 0.0044 mg/L at 25 deg C
Literature: Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 806
Literature: #Miscible with ethyl alcohol, ether
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-544
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-undecane can be estimated to be 2,600(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-undecane is expected to have slight mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 16, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.412 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaKlebsiella PneumoniaeNANAZechman et al. 1986
ProkaryotaPseudomonas AeruginosaNANAZechman et al. 1986
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
ProkaryotaPseudomonas FluorescensPlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas MonteiliiPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas RhodesiaePlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas TaiwanensisPlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas ProtegensNAMannaa et al. 2018
ProkaryotaPseudomonas Azotoformansstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
EukaryotaTrichoderma VirideNAHung et al. 2013
ProkaryotaBacillus Amyloliquefaciensn/aNALee et al. 2012
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
ProkaryotaPseudomonas Putidan/aNABlom et al. 2011
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaBacillus Subtilistriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al. 2004
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaKlebsiella PneumoniaeTSBTD/GC-MSno
ProkaryotaPseudomonas AeruginosaTSBTD/GC-MSno
EukaryotaPythium OligandrumV8 juice agarSPME/GC-MS/MSno
ProkaryotaPseudomonas FluorescensNBGS-MSno
ProkaryotaPseudomonas MonteiliiMR-VP brothGS-MSno
ProkaryotaPseudomonas RhodesiaeNBGS-MSno
ProkaryotaPseudomonas TaiwanensisNBGS-MSno
ProkaryotaPseudomonas Protegenstryptic soy broth (TSB)gastight syringe, GC-MSno
ProkaryotaPseudomonas AzotoformansM+S (Murashige and Skoog) mediaSPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisBHI media, LB mediaHS-SPME/GC×GC-TOFMSno
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSyes
ProkaryotaBacillus AmyloliquefaciensTryptic soy agarSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaSerratia Sp.n/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
ProkaryotaPseudomonas PutidaMSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaBacillus SubtilisMurashige and Skoog mediumcapillary GC;GC/MSyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno


Hexadecane

Mass-Spectra

Compound Details

Synonymous names
HEXADECANE
n-Hexadecane
544-76-3
Cetane
n-Cetane
Hexadekan
Cetan
Zetan
CCRIS 5833
HSDB 6854
F8Z00SHP6Q
NSC 7334
EINECS 208-878-9
BRN 1736592
AI3-06522
UNII-F8Z00SHP6Q
MFCD00008998
DTXSID0027195
CHEBI:45296
HEXADECANE, N-
NSC-7334
PARAFOL 16-97
DTXCID607195
Hexadecane-1-D 98 atom % d
EC 208-878-9
4-01-00-00537 (Beilstein Handbook Reference)
hexadecan
Pentadecane, methyl-
Hexadecane, analytical standard
CH3-(CH2)14-CH3
CH3-[CH2]14-CH3
CNS
Hexadecane; Cetane; NSC 7334; S 6 (alkane); n-Cetane; n-Hexadecane
Hexadecane solution
n-Hexadecane 10 microg/mL in Acetone
Hexadecane, >=99%
HEXADECANE [HSDB]
HEXADECANE [INCI]
Hexadecane, p.a., 99%
UNII: F8Z00SHP6Q
Hexadecane_RamanathanGurudeeban
CHEMBL134994
QSPL 025
QSPL 078
QSPL 116
Hexadecane, anhydrous, >=99%
NSC7334
Hexadecane, ReagentPlus(R), 99%
Tox21_300485
LMFA11000577
STL453674
AKOS025212855
Hexadecane, purum, >=98.0% (GC)
NCGC00164132-01
NCGC00164132-02
NCGC00254306-01
AS-56424
CAS-544-76-3
SY010655
DB-052582
Hexadecane, Vetec(TM) reagent grade, 98%
CS-0152222
H0066
NS00009955
S0288
D97389
A830206
Q150843
5166841B-BF92-4A7D-8CEF-0B01B374ED0E
InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H
Microorganism:

Yes

IUPAC namehexadecane
SMILESCCCCCCCCCCCCCCCC
InchiInChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
FormulaC16H34
PubChem ID11006
Molweight226.44
LogP8.3
Atoms16
Bonds13
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsaturated hydrocarbons alkanes
CHEBI-ID45296
Supernatural-IDSN0061743

mVOC Specific Details

Boiling Point
DegreeReference
286.9 °C peer reviewed
Volatilization
The Henry's Law constant for hexadecane is estimated as 21 atm-cu m/mole(SRC) derived from its vapor pressure, 0.00149 mm Hg(1), and water solubility, 2.1X10-5 mg/L(2). This Henry's Law constant indicates that hexadecane is expected to volatilize rapidly from water surfaces(3). 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)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 6 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is approximately 24 months if adsorption is considered(4). n-Hexadecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hexadecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Taylor & Francis, Washington, DC (1999) (2) Coates M et al; Environ Sci Technol 19: 628-32 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of hexadecane can be estimated to be 53,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that hexadecane is expected to be immobile in soil(SRC). From the experimental value of Freundlich adsorption constants and organic carbon contents in three Canadian soils (Wendover 16.2% OC; Vaudreil 10.0% OC; Grimsby 1.0% OC)(3), Koc values can be estimated to be in the range of approximately 50-400(SRC). The experimental data of other investigators suggest that less than 20% of hexadecane from solution is adsorbed in soil, sludge and sediment(4-6). However, in all the adsorption experiments(3-6), the concentration of hexadecane solution used for the adsorption study far exceeded the aqueous solubility of hexadecane making the results questionable(SRC).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 17, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Nathwani JS, Phillips CR; Chemosphere 6: 157-62 (1977) (4) Meyers PA, Quinn JG; Nature 244: 23-4 (1973) (5) Kanatharana P, Grob RL; J Environ Sci Health A18: 59-77 (1985) (6) Lee RF; pp. 611-6 in Proc 1977 Oil Spill Conf. New Orleans, LA: American Petroleum Institute (1977)
Vapor Pressure
PressureReference
0.00149 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaEscherichia ColiNANADixon et al. 2022
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
ProkaryotaPseudomonas FluorescensPlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas FluorescensPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas RhodesiaePlant growth promotion and ISRrhizosphereJishma et al. 2017
EukaryotaFusarium CulmorumNASchmidt et al. 2018
EukaryotaPleurotus OstreatusAgriculture Research Center, Giza, EgyptHamad et al. 2022
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 Amyloliquefaciensstimulate growth of Solanum tuberosumcommercial strainHeenan-Daly et al. 2021
ProkaryotaBacillus Toyonensisisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaBacillus Mycoidesstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaSerratia Fonticolastimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaSerratia Myotisstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaPseudomonas Azotoformansstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
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
ProkaryotaCyanobacteria Sp.n/aNASchulz and Dickschat 2007
ProkaryotaBacillus Simplexn/aNAGu et al. 2007
ProkaryotaBacillus Subtilisn/aNAGu et al. 2007
ProkaryotaBacillus Weihenstephanensisn/aNAGu et al. 2007
ProkaryotaMicrobacterium Oxydansn/aNAGu et al. 2007
ProkaryotaStenotrophomonas Maltophilian/aNAGu et al. 2007
ProkaryotaStreptomyces Lateritiusn/aNAGu et al. 2007
ProkaryotaSerratia Marcescensn/aNAGu et al. 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
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
ProkaryotaArthrobacter Agilisnarhizosphere of maize plantsVelázquez-Becerra et al. 2011
ProkaryotaBacillus Megateriumnarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Putidanarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaSaccharomyces CerevisiaeQin et al. 2024
ProkaryotaStaphylococcus AureusWang et al. 2023
ProkaryotaPediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
EukaryotaPythium OligandrumV8 juice agarSPME/GC-MS/MSyes
ProkaryotaPseudomonas FluorescensNBGS-MSno
ProkaryotaPseudomonas FluorescensMR-VP brothGS-MSno
ProkaryotaPseudomonas RhodesiaeNBGS-MSno
EukaryotaFusarium CulmorumKing`s B agarUPLC-MSno
EukaryotaPleurotus OstreatusGC-MSno
ProkaryotaBacillus SubtilisLB agarGC-MSno
ProkaryotaPseudomonas FluorescensLB agarGC-MSno
ProkaryotaBacillus AmyloliquefaciensMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaBacillus ToyonensisTSB mediaSPME/GC-MSno
ProkaryotaBacillus MycoidesMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaSerratia FonticolaMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaSerratia MyotisMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaPseudomonas AzotoformansM+S (Murashige and Skoog) mediaSPME/GC-MSno
ProkaryotaBacillus CereusLB agarHS-SPME/GC-MSyes
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaBacillus Simplexn/an/ano
ProkaryotaBacillus Subtilisn/an/ano
ProkaryotaBacillus Weihenstephanensisn/an/ano
ProkaryotaMicrobacterium Oxydansn/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaStreptomyces Lateritiusn/an/ano
ProkaryotaSerratia Marcescensn/an/ano
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
ProkaryotaArthrobacter AgilisLB mediumSPME-GC/MSno
ProkaryotaBacillus MegateriumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas PutidaKing's B AgarSPME-GC/MSno
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
EukaryotaSaccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno
ProkaryotaStaphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno
ProkaryotaPediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


Dodecane

Mass-Spectra

Compound Details

Synonymous names
DODECANE
n-Dodecane
112-40-3
Dihexyl
Bihexyl
Adakane 12
93685-81-5
N-Dodecan
Duodecane
Ba 51-090453
NSC 8714
CCRIS 661
dodecan
Dodekan
HSDB 5133
EINECS 203-967-9
UNII-11A386X1QH
BRN 1697175
DTXSID0026913
CHEBI:28817
11A386X1QH
NSC-8714
DTXCID906913
EC 203-967-9
4-01-00-00498 (Beilstein Handbook Reference)
93924-07-3
Undecane, methyl-
n-Dodecan [German]
CH3-(CH2)10-CH3
CH3-[CH2]10-CH3
Hydrocarbons, C4,1,3-butadiene-free, polymd., triisobutylene fraction, hydrogenated
129813-67-8
D12
normal dodecane
Normal Paraffin M
EINECS 297-629-8
EINECS 300-199-7
MFCD00008969
Norpar 13
Dodecane, 99%
Alkane C(12)
1-DODECANE
DODECANE [HSDB]
DODECANE [INCI]
C12-N-ALKANE
EC 300-199-7
Dodecane(mixture of isomers)
Dodecane, analytical standard
CHEMBL30959
Density Standard 749 kg/m3
Dodecane, anhydrous, >=99%
WLN: 12H
CH3(CH2)10CH3
NSC8714
Tox21_303615
Dodecane, ReagentPlus(R), >=99%
LMFA11000004
STL280320
Dodecane, technical, >=90% (GC)
AKOS015904160
MCULE-3947157412
NCGC00166012-01
NCGC00257481-01
CAS-112-40-3
DA-16704
LS-14163
CS-0152244
D0968
NS00009666
D5580 n-Dodecane, 1.5% w/w in Isooctane
C08374
Q150744
1310FACD-F2BF-4FD7-BC20-B21DF06EDE79
J-002767
Dodecane, certified reference material, TraceCERT(R)
F0001-0259
Density Standard 749 kg/m3, H&D Fitzgerald Ltd. Quality
InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H
Microorganism:

Yes

IUPAC namedodecane
SMILESCCCCCCCCCCCC
InchiInChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
FormulaC12H26
PubChem ID8182
Molweight170.33
LogP6.1
Atoms12
Bonds9
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsaturated hydrocarbons alkanes
CHEBI-ID28817
Supernatural-IDSN0350478

mVOC Specific Details

Boiling Point
DegreeReference
216.3 °C peer reviewed
Volatilization
The Henry's Law constant for dodecane is estimated as 8.2 atm-cu m/mole(SRC) derived from its vapor pressure, 0.135 mm Hg(1), and water solubility, 3.7X10-3 mg/L(2). This Henry's Law constant indicates that dodecane is expected to volatilize rapidly from water surfaces(3). 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)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 32 days if adsorption is considered(4). Dodecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Dodecane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Kertes AS; Hydrocarbons with Water and Seawater Part II. Hydrocarbons C8 to C31. Solubility Data Series Vol 38. Shaw PC, ed., London, UK: Pergamon Press, 553 pp (1989) (2) 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 5 Vol (1994) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of dodecane can be estimated to be 4800(SRC). According to a classification scheme(2), this estimated Koc value suggests that dodecane is expected to have slight mobility in soil. In a study conducted to mimic a spill of 1.27 L/sq m, dodecane (present in JP-4 jet fuel) was transported to a depth of 10 cm; at the end of the study (134 days), it was no longer detected(3). In another study, it was determined that dodecane is slowly intercalated into well dried montmorillonite clay(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 25, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Ross WD et al; Environmental Fate and Biological Consequences of Chemicals Related to Air Force Activities. NTIS AD-A121 288/5. Dayton, OH: Monsanto Res Corp. pp. 173 (1982) (4) Eltantawy IM, Arnold PW; Nature (London) Phys Sci 237: 123-25 (1972)
Vapor Pressure
PressureReference
0.135 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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAKunze et al. 2013
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
ProkaryotaPseudomonas AeruginosaNANAFitzgerald et al. 2021
ProkaryotaEscherichia ColiNANADixon et al. 2022
ProkaryotaMycobacterium TuberculosisNANAKolk et al. 2012
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
ProkaryotaPseudomonas FluorescensPlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas MonteiliiPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas PutidaPlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaEscherichia ColiNAKarami et al. 2017
ProkaryotaBacillus Velezensismaize seedMassawe et al. 2018
ProkaryotaBacillus Amyloliquefaciensstimulate growth of Solanum tuberosumcommercial strainHeenan-Daly et al. 2021
ProkaryotaBacillus Toyonensisisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaBacillus Mycoidesstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaStaphylococcus Epidermidisstrains were provided by Prof. O'Gara at NUI GalwayFitzgerald et al. 2020
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStreptomyces Philanthiantifungal activity against Aspergillus parasiticus TISTR 3276 and Aspergillus flavus PSRDC-4NABoukaew and Prasertsan 2020
ProkaryotaStenotrophomonas MaltophiliaclinicPreti et al. 2009
ProkaryotaBacillus Amyloliquefaciensn/aNALee et al. 2012
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
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.n/aNAZou et al. 2007
ProkaryotaStenotrophomonas Maltophilian/aNAZou et al. 2007
ProkaryotaAlcaligenes Faecalisn/aNAZou et al. 2007
ProkaryotaArthrobacter Nitroguajacolicusn/aNAZou et al. 2007
ProkaryotaLysobacter Gummosusn/aNAZou et al. 2007
ProkaryotaSporosarcina Ginsengisolin/aNAZou et al. 2007
ProkaryotaBacillus Simplexn/aNAGu et al. 2007
ProkaryotaBacillus Subtilisn/aNAGu et al. 2007
ProkaryotaBacillus Weihenstephanensisn/aNAGu et al. 2007
ProkaryotaMicrobacterium Oxydansn/aNAGu et al. 2007
ProkaryotaStreptomyces Lateritiusn/aNAGu et al. 2007
ProkaryotaSerratia Marcescensn/aNAGu et al. 2007
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
ProkaryotaBacillus AmyloliquefaciensAgriculture University of Nanjing, ChinaTahir et al. 2017
ProkaryotaBacillus AtrophaeusAgriculture University of Nanjing, ChinaTahir et al. 2017
EukaryotaPenicillium Crustosumcompost Fischer et al. 1999
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaSaccharomyces CerevisiaeQin et al. 2024
EukaryotaFusarium GraminearumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLBMCC-IMSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaBHISPME/GC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaMycobacterium Tuberculosis7H9 OADCTD/GC-MSno
EukaryotaPythium OligandrumV8 juice agarSPME/GC-MS/MSyes
ProkaryotaPseudomonas FluorescensNBGS-MSno
ProkaryotaPseudomonas MonteiliiMR-VP brothGS-MSno
ProkaryotaPseudomonas PutidaNBGS-MSno
ProkaryotaEscherichia ColiMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaBacillus VelezensisMinimal salt mediumSPME, GC-MSno
ProkaryotaBacillus AmyloliquefaciensMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaBacillus ToyonensisTSB mediaSPME/GC-MSno
ProkaryotaBacillus MycoidesMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisTSB mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus AureusLB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStreptomyces Philanthisterile wheat seedsGC-MSno
ProkaryotaStenotrophomonas MaltophiliaBlood agar/chocolate blood agaHS-SPME/GC-MS no
ProkaryotaBacillus AmyloliquefaciensTryptic soy agarSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
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
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
ProkaryotaBacillus AmyloliquefaciensLBSPME-GC-MSno
ProkaryotaBacillus AtrophaeusLBSPME-GC-MSno
EukaryotaPenicillium Crustosumyest extract sucroseTenax/GC-MSno
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno
EukaryotaSaccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno
EukaryotaFusarium Graminearumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


Compound Details

Synonymous names
NONANE
n-Nonane
111-84-2
Shellsol 140
Nonyl hydride
nonan
Iotrochotin
CCRIS 6081
HSDB 107
Lodyne S
EINECS 203-913-4
UNII-T9W3VH6G10
NSC 72430
T9W3VH6G10
DTXSID9025796
CHEBI:32892
Lodyne S 100
NSC-72430
NONANE-5-C12
DTXCID005796
66039-00-7
EC 203-913-4
MFCD00009574
Heptane, ethyl-
Nonane, analytical standard
144637-82-1
CH3-(CH2)7-CH3
CH3-[CH2]7-CH3
CAS-111-84-2
Nonanes
Nonane; NSC 72430; Nonane-5-C12; Shellsol 140; n-Nonane
n-C9H20
DD9
n-Nonane 10 microg/mL in Cyclohexane
n-Nonane 1000 microg/mL in Methanol
Nonane, 99%
NONANE [HSDB]
NONANE MFC9 H20
Nonane, anhydrous, >=99%
CHEMBL335900
Nonane, ReagentPlus(R), 99%
NSC72430
Tox21_201479
Tox21_303148
LMFA11000579
AKOS015904046
MCULE-1865327912
UN 1920
NCGC00091787-01
NCGC00091787-02
NCGC00257029-01
NCGC00259030-01
LS-13716
DB-041010
DB-063623
N0286
NS00007716
S0281
2-ISOPROPYL-4-METHYL-6-HYDROPYRIMIDINE
A802420
Q150694
W-108667
C8F3CAB9-DAF5-4085-84EB-07C0AB04D3A1
InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H
61193-19-9
Microorganism:

Yes

IUPAC namenonane
SMILESCCCCCCCCC
InchiInChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
FormulaC9H20
PubChem ID8141
Molweight128.25
LogP4.5
Atoms9
Bonds6
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsaturated hydrocarbons alkanes
CHEBI-ID32892
Supernatural-IDSN0027932

mVOC Specific Details

Boiling Point
DegreeReference
150.47 °C peer reviewed
Volatilization
The Henry's Law constant for n-nonane is estimated as 3.4 atm-cu m/mole(SRC) derived from its vapor pressure, 4.45 mm Hg(1), and water solubility, 22 mg/L)(2). This Henry's Law constant indicates that n-nonane is expected to volatilize rapidly from water surfaces(3). 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)(3) is estimated as 3.3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.5 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 155 days if adsorption is considered(4). n-Nonane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-nonane from dry soil surfaces may exist(SRC) based upon the vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Riddick JA et al; Techniques of Chemistry. 4th ed. Volume II. Organic Solvents. New York, NY: John Wiley and Sons (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
The Koc of n-nonane is estimated as 8.0X10+4(SRC), using a log Kow of 5.65(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-nonane is expected to be immobile in soil. Freundlich absorption coefficients of log 4.50 and log 4.01 were measured in Oberlausitz lignite (11.1% moisture content; 53.5 wt% carbon content; 0.6 wt % nitrogen content) and Pahokee peat soil (10.2% moisture content; 46.1 wt% carbon content; 3.3 wt % nitrogen content), respectively(4).
Literature: (1) Sangster J; LOGKOW Database. A databank of evaluated octanol-water partition coefficients (Log P). Available from, as of Oct 30, 2013: http://logkow.cisti.nrc.ca/logkow/search.html (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Oct 30, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Endo S et al; Environ Sci Technol 42): 5897-5903 (2008)
Vapor Pressure
PressureReference
4.45 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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium BovisNANAKüntzel et al. 2018
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
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
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 109NACalvo et al. 2020
ProkaryotaXanthomonas Campestrisn/aNAWeise et al. 2012
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
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 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
ProkaryotaStenotrophomonas MaltophiliaReduction 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
ProkaryotaBurkholderia Tropican/aNATenorio-Salgado et al. 2013
ProkaryotaShewanella Algaeinhibits mycelial growth of Aspergillus flavus and germination of Aspergillus flavus' conidiasea sediment in east China coastGong et al. 2015
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
ProkaryotaEnterobacter AgglomeransTallon et al. 2023
ProkaryotaEnterobacter CloacaeTallon et al. 2023
ProkaryotaKlebsiella OxytocaTallon et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium BovisHEYMNTD/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaArthrobacter UreafaciensTYB mediaGC-MSno
ProkaryotaBacillus VelezensisMOLP mediaSPME/GC-MSno
ProkaryotaXanthomonas CampestrisNBIIClosed airflow-system/GC-MS and PTR-MSno
EukaryotaGanoderma LucidumnaGC/MSno
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaBacillus Simplexn/an/ano
ProkaryotaBacillus Subtilisn/an/ano
ProkaryotaBacillus Weihenstephanensisn/an/ano
ProkaryotaMicrobacterium Oxydansn/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaStreptomyces Lateritiusn/an/ano
ProkaryotaSerratia Marcescensn/an/ano
ProkaryotaBurkholderia TropicaPotato dextrose agarHeadspace trapping/ GC-MSno
ProkaryotaShewanella AlgaeNA mediumSPME-GC/MSyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)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


Tetradecane

Mass-Spectra

Compound Details

Synonymous names
Tetradecane
629-59-4
N-TETRADECANE
Tetradecane, N-
CCRIS 715
Tetradekan
HSDB 5728
EINECS 211-096-0
NSC 72440
BRN 1733859
DTXSID1027267
UNII-03LY784Y58
CHEBI:41253
AI3-04240
MFCD00008986
NSC-72440
03LY784Y58
DTXCID707267
90622-46-1
EC 211-096-0
4-01-00-00520 (Beilstein Handbook Reference)
74664-93-0
Tridecane, methyl-
Tetradecane, analytical standard
CH3-(CH2)12-CH3
CH3-[CH2]12-CH3
Tetradecane olefine
EINECS 292-448-0
Tetradecane, 99%
n-Tetradecane 10 microg/mL in Hexane
Tetradecane, >=99%
TETRADECANE [INCI]
N-TETRADECANE [HSDB]
Tetradecane_GurudeebanSatyavani
CHEMBL135488
DTXSID101022622
NSC72440
Tox21_303277
LMFA11000586
STL280540
AKOS004910010
HY-W094846
MCULE-7442374993
NCGC00257151-01
AS-56340
CAS-629-59-4
SY010359
DB-054348
CS-0146758
NS00010784
T0079
Tetradecane, olefine free, >=99.0% (GC)
G68413
Q150808
C72FCDE9-545A-4C7D-9907-1DFACCF43A82
Tetradecane, certified reference material, TraceCERT(R)
Microorganism:

Yes

IUPAC nametetradecane
SMILESCCCCCCCCCCCCCC
InchiInChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
FormulaC14H30
PubChem ID12389
Molweight198.39
LogP7.2
Atoms14
Bonds11
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsaturated hydrocarbons alkanes
CHEBI-ID41253
Supernatural-IDSN0024723

mVOC Specific Details

Boiling Point
DegreeReference
253.57 °C peer reviewed
Volatilization
The Henry's Law constant for n-tetradecane is estimated as 11.9 atm-cu m/mole(SRC) derived from its vapor pressure, 0.015 mm Hg(1), and water solubility, 0.00033 mg/L(2). This Henry's Law constant indicates that n-tetradecane is expected to volatilize rapidly from water surfaces(3). 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)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5.6 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 28 months if adsorption is considered(4). n-Tetradecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Tetradecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 95th ed. Boca Raton, FL: CRC Press LLC, p. 15-21 (2014) (2) Coates M et al; Environ Sci Technol 19: 628-32 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Solubility
In water, 3.3X10-4 mg/L at 25 deg C
Literature: Coates M et al; Environ Sci Technol 19: 628-32 (1985)
Literature: #Very soluble in ether; soluble in carbon tetrachloride
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-498
Literature: #Soluble in alcohol
Literature: Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1218
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-tetradecane can be estimated to be 16,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-tetradecane is expected to be immobile in soil. Laboratory soil column elution experiments showed that the percent of n-tetradecane adsorbed to three different native soil types ranged from 2.2-5.98%(3).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 11, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Kanatharana P, Grob RL; J Environ Sci Health A18: 59-77 (1983)
Vapor Pressure
PressureReference
0.015 mm Hg at 25 deg CHaynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 15-21
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaAcinetobacter BaumanniiNANAGao et al. 2016
ProkaryotaEscherichia ColiNANADixon et al. 2022
ProkaryotaPseudomonas AeruginosaNANANeerincx et al. 2016
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
ProkaryotaPseudomonas MonteiliiPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas RhodesiaePlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaEscherichia ColiNAKarami et al. 2017
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
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
ProkaryotaErwinia Amylovoraenhances Arabidopsis thaliana shoot and root growthbacterial collection of the LabParmagnani et al. 2023
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
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 Simplexn/aNAGu et al. 2007
ProkaryotaBacillus Subtilisn/aNAGu et al. 2007
ProkaryotaBacillus Weihenstephanensisn/aNAGu et al. 2007
ProkaryotaMicrobacterium Oxydansn/aNAGu et al. 2007
ProkaryotaStenotrophomonas Maltophilian/aNAGu et al. 2007
ProkaryotaStreptomyces Lateritiusn/aNAGu et al. 2007
ProkaryotaSerratia Marcescensn/aNAGu et al. 2007
EukaryotaTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al. 2004
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaPseudomonas Putidanablack pepper rootSheoran et al. 2015
EukaryotaTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaSaccharomyces EubayanusNANAMardones et al. 2022
EukaryotaSaccharomyces CerevisiaeJi et al. 2024
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
ProkaryotaStaphylococcus AureusWang et al. 2023
ProkaryotaPediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaAcinetobacter BaumanniiBacT/ALERT SASPME/GC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaPseudomonas AeruginosaBrain Heart InfusionTD/GC-MSno
EukaryotaPythium OligandrumV8 juice agarSPME/GC-MS/MSno
ProkaryotaPseudomonas MonteiliiMR-VP brothGS-MSno
ProkaryotaPseudomonas RhodesiaeNBGS-MSno
ProkaryotaEscherichia ColiMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
ProkaryotaPaenibacillus PolymyxaLB agar and M49 (minimal) mediaSPME/GC-MSno
ProkaryotaErwinia AmylovoraSBSE/GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaBacillus Simplexn/an/ano
ProkaryotaBacillus Subtilisn/an/ano
ProkaryotaBacillus Weihenstephanensisn/an/ano
ProkaryotaMicrobacterium Oxydansn/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaStreptomyces Lateritiusn/an/ano
ProkaryotaSerratia Marcescensn/an/ano
EukaryotaTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaPseudomonas PutidaLuria Bertani AgarSolvent extraction with hexane, GC/MSno
EukaryotaTuber MelanosporumNoneNoneyes
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
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
EukaryotaSaccharomyces CerevisiaeSauce Meat during StorageSPME–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
ProkaryotaStaphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno
ProkaryotaPediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


2-ethylhexan-1-ol

Mass-Spectra

Compound Details

Synonymous names
2-Ethylhexan-1-ol
2-Ethylhexanol
104-76-7
2-ETHYL-1-HEXANOL
2-Ethylhexyl alcohol
1-Hexanol, 2-ethyl-
Ethylhexanol
2-ETHYL HEXANOL
FEMA No. 3151
xi-2-Ethyl-1-hexanol
XZV7TAA77P
DTXSID5020605
CHEBI:16011
NSC-9300
DTXCID10605
Alcohol, 2-ethylhexyl
2-Aethylhexanol
(r)-2-ethylhexanol
2-Aethylhexanol [German]
2-Ethyl-hexan-1-ol
Ethylhexanol, 2-
CAS-104-76-7
CCRIS 2292
HSDB 1118
NSC 9300
EINECS 203-234-3
UNII-XZV7TAA77P
BRN 1719280
AI3-00940
2-ethyhexanol
2-ethyl-hexanol
2-ethyl1-hexanol
2-ethylhexylalcohol
2-ethyl 1-hexanol
MFCD00004746
2-ethyl hexyl alcohol
(+/-)-2-ethylhexanol
EC 203-234-3
SCHEMBL16324
4-01-00-01783 (Beilstein Handbook Reference)
MLS002415694
CHEMBL31637
2-ETHYLHEXANOL [INCI]
Alcohols,c7-9-iso-,c8-rich
2-ETHYL HEXANOL [FCC]
2-Ethyl-1-hexanol, >=99%
FEMA 3151
NSC9300
2-ETHYL-1-HEXANOL [MI]
HMS2268N10
WLN: Q1Y4 & 2
2-ETHYL-1-HEXANOL [FHFI]
2-ETHYL-1-HEXANOL [HSDB]
AMY11009
2-Ethyl-1-hexanol, >=99.6%
Tox21_202071
Tox21_300019
LMFA05000703
STL453673
2-Ethyl-1-hexanol, >=99%, FG
2-ETHYLHEXAN-1-OL [USP-RS]
AKOS000120105
AKOS016843836
MCULE-1768780358
(+/-)-2-ETHYL-1-HEXANOL-
2-Ethyl-1-hexanol, analytical standard
NCGC00091294-01
NCGC00091294-02
NCGC00091294-03
NCGC00254215-01
NCGC00259620-01
LS-13540
SMR000112222
SY355604
CS-0016002
E0122
NS00001645
EN300-19353
C02498
D72516
2-Ethyl-1-hexanol, puriss., >=99.0% (GC)
2-Ethyl-1-hexanol, SAJ first grade, >=99.0%
Q209388
W-109057
2-Ethylhexan-1-ol, United States Pharmacopeia (USP) Reference Standard
InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H
Microorganism:

Yes

IUPAC name2-ethylhexan-1-ol
SMILESCCCCC(CC)CO
InchiInChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
FormulaC8H18O
PubChem ID7720
Molweight130.23
LogP3.1
Atoms9
Bonds5
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols
CHEBI-ID16011
Supernatural-IDSN0451653

mVOC Specific Details

Boiling Point
DegreeReference
184.34 °C peer reviewed
Volatilization
The Henry's Law constant for 2-ethylhexanol is estimated as 2.6X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.136 mm Hg(1), and water solubility, 880 mg/L(2). This Henry's Law constant indicates that 2-ethylhexanol is expected to volatilize from water surfaces(3). 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)(3) is estimated as 41 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 16 days(SRC). 2-Ethylhexanol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Ethylhexanol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds. New York, NY: Amer Inst for Phys Prop Data (1989) (2) Amidon GL et al; J Pharm Sci 63: 1858-66 (1974) (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 2-ethylhexanol can be estimated to be 35(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-ethylhexanol 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 Feb 5, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.136 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis, 1985
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAKunze et al. 2013
ProkaryotaEscherichia ColiNANAHewett et al. 2020
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaEscherichia ColiNANADixon et al. 2022
EukaryotaAspergillus Versicolorwild strainsSchleibinger et al. 2005
EukaryotaChaetomium Globosumwild strainsSchleibinger et al. 2005
EukaryotaEurotium Amstelodamiwild strainsSchleibinger et al. 2005
EukaryotaPenicillium Brevicompactumwild strainsSchleibinger et al. 2005
ProkaryotaBacillus Sp.antifungal activity against Fusarium solaniRhizosphere soil of avocadoGuevara-Avendaño et al. 2019
ProkaryotaBacillus SubtilissoilChen et al. 2008
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
ProkaryotaBacillus Pumilusantifungal 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
ProkaryotaBacillus Subtilisantifungal activity against Alternaria solaniisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang et al. 2020
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
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
ProkaryotaSerratia Myotisisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaPseudomonas Azotoformansisolate 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
ProkaryotaBacillus AmyloliquefaciensLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaBacillus LicheniformisLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaLysobacter Capsiciantifungal activity against the growth of Pythium ultimum, Rhizoctonia solani and Sclerotinia minorNAVlassi et al. 2020
ProkaryotaPseudomonas Protegensinhibite the growth of Heterobasidion abietinum 10 and several fungi of different species (Basidiomycete, Ascomycete, Oomycota, Zygomycota)NAPrigigallo et al. 2021
EukaryotaMalassezia GlobosaFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
ProkaryotaCarnobacterium Maltaromaticumn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
EukaryotaTuber Borchiin/aNASplivallo et al. 2007
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
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
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
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
ProkaryotaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
ProkaryotaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
EukaryotaAspergillus Versicolornadamp indoor environments, food productsSunesson et al. 1995
EukaryotaRhizoctonia Solanicollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
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
ProkaryotaBacillus AtrophaeusNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
ProkaryotaPseudomonas SegetisNANAToral et al. 2021
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
EukaryotaMeyerozyma GuilliermondiiNANAZhao et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
ProkaryotaMicrobacteriumBallot et al. 2023
ProkaryotaBacillus ThuringiensisKoilybayeva et al. 2023
ProkaryotaBacillus ToyonensisKoilybayeva et al. 2023
ProkaryotaBacillus SafensisKoilybayeva et al. 2023
EukaryotaSaccharomyces CerevisiaePeng et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLBMCC-IMSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
EukaryotaAspergillus Versicoloringrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaChaetomium Globosumingrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaEurotium Amstelodamiingrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaPenicillium Brevicompactumingrain (woodchip)SIM/GCMS / Tenaxno
ProkaryotaBacillus Sp.LB agarSPME-GC-MSno
ProkaryotaBacillus SubtilisLuria-Bertani (LB)activated charcoral trapno
ProkaryotaBacillus MuralisNA mediaSPME/GC-MSyes
ProkaryotaBacillus PumilusNA mediaSPME/GC-MSyes
ProkaryotaNovosphingobium LindaniclasticumNA mediaSPME/GC-MSyes
ProkaryotaBacillus SubtilisNA mediaSPME/GC-MSyes
ProkaryotaBacillus AmyloliquefaciensNA mediaSPME/GC-MSyes
ProkaryotaBacillus MegateriumNA mediaSPME/GC-MSyes
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes
ProkaryotaPseudomonas Sp.LB media, DYGS media, ANGLE mediaHS-SPME/GC-MSyes
ProkaryotaPaenibacillus PolymyxaNA media, TSA mediaHS-SPME/GC-MSno
ProkaryotaPaenibacillus PolymyxaTSA mediaHS-SPME/GC-MSno
ProkaryotaBacillus AmyloliquefaciensMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaBacillus ToyonensisTSB media, MR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaSerratia MyotisTSB mediaSPME/GC-MSno
ProkaryotaPseudomonas AzotoformansTSB mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaBacillus Amyloliquefaciensnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Licheniformisnutrient agarHS-SPME/GC-MSno
ProkaryotaLysobacter CapsiciNA-mediaGC-MSno
ProkaryotaPseudomonas ProtegensLB agar/PD agarGC-MSyes
EukaryotaMalassezia Globosamodified Dixon agarHS-SPME/GC-MSno
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaCarnobacterium Maltaromaticumn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaSerratia Sp.n/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
EukaryotaTuber Borchiin/an/ano
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaTuber Aestivumn/an/ano
EukaryotaTuber Melanosporumn/an/ano
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno
ProkaryotaAzospirillum BrasilenseTSASPME-GCno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaEscherichia ColiTSASPME-GCno
ProkaryotaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
ProkaryotaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
EukaryotaAspergillus VersicolorMEAGC/MSno
EukaryotaRhizoctonia SolaniPotato Dextrose Agar9Tenax TA / TDGC-MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
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
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
ProkaryotaBacillus AtrophaeusSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaBacillus Atrophaeustryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.tryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPseudomonas SegetisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPseudomonas Segetistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)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
EukaryotaMeyerozyma Guilliermondiisynthetic grape juiceHS-SPMEno
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
ProkaryotaMicrobacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno
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 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


Cyclohexanol

Mass-Spectra

Compound Details

Synonymous names
CYCLOHEXANOL
108-93-0
Cyclohexyl alcohol
1-Cyclohexanol
Hexahydrophenol
Hydrophenol
Hydroxycyclohexane
Hexalin
Adronal
Hydralin
Naxol
Adronol
Anol
Cicloesanolo
Cykloheksanol
Phenol, hexahydro-
Cicloesanolo [Italian]
Cykloheksanol [Polish]
Cyclohexan-1-ol
HSDB 61
CCRIS 5896
NSC 403656
cyclohexyl-alcohol
EINECS 203-630-6
UNII-8E7S519M3P
BRN 0906744
DTXSID4021894
CHEBI:18099
AI3-00040
8E7S519M3P
MFCD00003855
NSC-403656
DTXCID001894
EC 203-630-6
4-06-00-00020 (Beilstein Handbook Reference)
CXL
Cyclohexanols
Ciclohexanol
Hydroxycyclohexane; NSC 403656; NSC 54711; Naxol; Phenol, hexahydro-
CAS-108-93-0
Cylcohexanol
Cyclohexane, hydroxy-
BDBM5
CYCLOHEXANOL [MI]
HEXALIN (ALCOHOL)
bmse000431
WLN: L6TJ AQ
CYCLOHEXANOL [HSDB]
SCHEMBL5545
MLS001055343
BIDD:ER0291
CHEMBL32010
Cyclohexanol, p.a., 99.0%
Cyclohexanol, analytical standard
HMS3039K08
Tox21_201481
Tox21_302803
BBL013186
Cyclohexanol, ReagentPlus(R), 99%
NSC403656
STL163965
AKOS000119038
DB03703
MCULE-8217921343
RP10050
NCGC00090982-01
NCGC00090982-02
NCGC00256434-01
NCGC00259032-01
SMR000677941
Cyclohexanol, puriss., >=99.0% (GC)
Cyclohexanol, SAJ first grade, >=95.0%
DB-040851
CS-0017198
Cyclohexanol, JIS special grade, >=98.0%
NS00010075
Cyclohexanol, Vetec(TM) reagent grade, 98%
EN300-19310
C00854
Q423282
Q-200903
F0001-0184
Z104473498
Microorganism:

Yes

IUPAC namecyclohexanol
SMILESC1CCC(CC1)O
InchiInChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
FormulaC6H12O
PubChem ID7966
Molweight100.16
LogP1.2
Atoms7
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols
CHEBI-ID18099
Supernatural-IDSN0132264

mVOC Specific Details

Boiling Point
DegreeReference
161.84 °C peer reviewed
Volatilization
The Henry's Law constant for cyclohexanol is 4.40X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that cyclohexanol 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 8.4 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 64 days(SRC). Cyclohexanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Cyclohexanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.657 mm Hg(3).
Literature: (1) Altschuh JR et al; Chemosphere 39: 1871-87 (1999) (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 (1998)
Soil Adsorption
The Koc of cyclohexanol is estimated as 11(SRC), using a log Kow of 1.23(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that cyclohexanol is expected to have very high mobility in soil.
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. 24 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from, as of March 29, 2010: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm. (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.657 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1998.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas FluorescensInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas CorrugataInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas ChlororaphisInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas AurantiacaInhibition of mycelium growth and spore germinationNAFernando et al. 2005
EukaryotaTuber Indicumn/aNASplivallo et al. 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
EukaryotaTuber Indicumn/an/ano


Decan-1-ol

Mass-Spectra

Compound Details

Synonymous names
1-DECANOL
Decan-1-ol
Decyl alcohol
112-30-1
Decanol
n-Decyl alcohol
n-Decanol
Capric alcohol
Nonylcarbinol
Antak
Caprinic alcohol
Royaltac
n-Decan-1-ol
Agent 504
Alcohol C-10
Primary decyl alcohol
Alfol 10
n-Decatyl alcohol
Epal 10
Royaltac M-2
Royaltac-85
Decylic alcohol
Sipol L10
1-Hydroxydecane
Lorol 22
Dytol S-91
Alcohol C10
Decanol (VAN)
Kalcohl 10H
C 10 alcohol
DECYL, N- ALCOHOL
Conol 10N
Epal 810
Nacol 10-99
85566-12-7
FEMA No. 2365
T-148
36729-58-5
NSC 406313
Decanol-(1)
Lorol C10
MFCD00004747
DTXSID7021946
CHEBI:28903
89V4LX791F
NSC406313
NSC-406313
n-Nonylcarbinol
Sprout-Off
1-Decanol, >=98%
C10 alcohol
DTXCID501946
1-Decanol (natural)
Kalcohl 1098
Alfol 810
Caswell No. 275A
Emtrol 1630B
Contak
Delete
FEMA Number 2365
CAS-112-30-1
DE1
CCRIS 654
DECYLALCOHOL
HSDB 1072
Emtrol 1601
Tobacco sucker control agent 148
Tobacco sucker control agent 504
T-148 (VAN)
EINECS 203-956-9
EINECS 287-621-2
EPA Pesticide Chemical Code 079038
BRN 1735221
Nonylcacarbinol
Panorama
n-decylalcohol
Nonyl acarbinol
UNII-6X61I5U3A4
UNII-89V4LX791F
AI3-02173
?Decyl alcohol
T 148
Decyl n- alcohol
EINECS 253-173-1
66455-17-2
ALFOL 10 ALCOHOL
1-Decanol n-Decyl alcohol
1-Decanol; Capric alcohol
1-DECANOL [FHFI]
1-DECANOL [HSDB]
EC 203-956-9
DECYL ALCOHOL [FCC]
SCHEMBL21645
DECYL ALCOHOL [INCI]
4-01-00-01815 (Beilstein Handbook Reference)
BIDD:ER0304
CHEMBL25363
N-DECYL ALCOHOL [MI]
1-Decanol, analytical standard
WLN: Q10
1-decanol (ACD/Name 4.0)
NACOL 10-99 ALCOHOL
CAPRIC ALCOHOL [USP-RS]
BDBM36280
6X61I5U3A4
Tox21_202186
Tox21_300078
LMFA05000062
STL280520
1-Decanol, >=98%, FCC, FG
AKOS000120014
MCULE-7579570663
NCGC00163764-01
NCGC00163764-02
NCGC00163764-03
NCGC00163764-04
NCGC00254141-01
NCGC00259735-01
AS-56505
1-Decanol, Selectophore(TM), >=98.0%
D0031
NS00007063
EN300-19920
C01633
Q47118
A802549
J-002747
F0001-0257
476960DD-B0CE-4D91-B27C-A9490A89B065
Capric alcohol, United States Pharmacopeia (USP) Reference Standard
InChI=1/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H
64641-46-9
70084-71-8
Microorganism:

Yes

IUPAC namedecan-1-ol
SMILESCCCCCCCCCCO
InchiInChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
FormulaC10H22O
PubChem ID8174
Molweight158.28
LogP4.6
Atoms11
Bonds8
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols
CHEBI-ID28903
Supernatural-IDSN0237188

mVOC Specific Details

Boiling Point
DegreeReference
229 °C peer reviewed
Volatilization
The Henry's Law constant for 1-decanol is reported as 4.78X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-decanol 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 27 hours(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 12 days(SRC). 1-Decanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Decanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.51X10-3 mm Hg(3).
Literature: (1) Yaws CL et al; Waste Manag 17: 541-7 (1997) (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 & Thermodynamic Properties of Pure Chemicals: Data Compilation. New York, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The log Koc of 1-decanol has been reported as 2.59(1). According to a classification scheme(2), this log Koc value suggests that 1-decanol is expected to have moderate mobility in soil.
Literature: (1) Schuurmann G et al; Environ Sci Technol 40:7005-11 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.00851 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., p. 4630
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAKunze et al. 2013
ProkaryotaEscherichia ColiNANAHamilton-Kemp et al. 2005
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
EukaryotaAspergillus Versicolorwild strainsSchleibinger et al. 2005
EukaryotaAspergillus FlavusITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, ItalyJosselin et al. 2021
ProkaryotaBacillus Mycoidesstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaSerratia Fonticolastimulate growth of Solanum tuberosumisolate 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
ProkaryotaMicrobacterium Paraoxydansantifungal 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
ProkaryotaEscherichia ColiSwedish Institute for Communicable Disease Control (SMI), Stockholm, SwedenSousa et al. 2023
ProkaryotaSerratia Proteamaculansn/aNAWeise et al. 2014
ProkaryotaSerratia Odoriferan/aNAWeise et al. 2014
ProkaryotaSerratia Plymuthican/aNAWeise et al. 2014
ProkaryotaSerratia Marcescensn/aNAWeise et al. 2014
ProkaryotaEscherichia Colin/aNATait et al. 2014
ProkaryotaKlebsiella Pneumoniaen/aNATait et al. 2014
ProkaryotaStaphylococcus Aureusn/aNATait et al. 2014
ProkaryotaCitrobacter FreundiiAmerican 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
ProkaryotaEnterobacter AerogenesAmerican 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
ProkaryotaEnterobacter CloacaeAmerican 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
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
ProkaryotaSalmonella TyphimuriumAmerican 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
ProkaryotaSalmonella ParatyphiAmerican 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
ProkaryotaShigella SonneiAmerican 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
ProkaryotaLeuconostoc MesenteroidesAmerican 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
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
EukaryotaLasiodiplodia PseudotheobromaeNAOliveira et al. 2015
ProkaryotaPseudomonas FluorescensInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas CorrugataInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas ChlororaphisInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaPseudomonas AurantiacaInhibition of mycelium growth and spore germinationNAFernando et al. 2005
ProkaryotaSalmonella Enteritidisn/aNAArnold and Senter 1998
ProkaryotaListeria Monocytogenesn/aNAArnold and Senter 1998
ProkaryotaEnterobacter Cloacaen/aNAArnold and Senter 1998
ProkaryotaBacillus Subtilisantibacterialsoil Malaysia and Tibet, China General Microbial culture center CGMCCXie et al. 2018
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaSaccharomyces EubayanusNANAMardones et al. 2022
ProkaryotaBacillus ThuringiensisKoilybayeva et al. 2023
EukaryotaCyberlindnera FabianiiMa et al. 2023
ProkaryotaLactobacillus PlantarumMa et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBMCC-IMSno
ProkaryotaEscherichia Colitryptic soy brothSPME/GC-FIDno
ProkaryotaEscherichia ColiTSBSPME/GC-MSno
ProkaryotaEscherichia ColiBHISPME/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
EukaryotaAspergillus Versicoloringrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaAspergillus FlavusSNA mediaSPME/GC-MSno
ProkaryotaBacillus MycoidesTSB media, MR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaSerratia FonticolaTSB media, MR-VP (Methyl Red-Vogos Proskeur) 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
ProkaryotaMicrobacterium ParaoxydansTYB mediaGC-MSno
ProkaryotaEscherichia ColiLB mediaHS-SPME/GC-MSno
ProkaryotaSerratia ProteamaculansNBIIHeadspace trapping/ GC-MSno
ProkaryotaSerratia OdoriferaNBIIHeadspace trapping/ GC-MSno
ProkaryotaSerratia PlymuthicaNBIIHeadspace trapping/ GC-MSno
ProkaryotaSerratia MarcescensNBIIHeadspace trapping/ GC-MSno
ProkaryotaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Columnno
ProkaryotaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Columnno
ProkaryotaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Columnno
ProkaryotaCitrobacter FreundiiTS brothGC-MS SPMEyes
ProkaryotaEnterobacter AerogenesTS brothGC-MS SPMEyes
ProkaryotaEnterobacter CloacaeTS brothGC-MS SPMEyes
ProkaryotaEscherichia ColiTS brothGC-MS SPMEyes
ProkaryotaSalmonella TyphimuriumTS brothGC-MS SPMEyes
ProkaryotaSalmonella ParatyphiTS brothGC-MS SPMEyes
ProkaryotaShigella SonneiTS brothGC-MS SPMEyes
ProkaryotaLeuconostoc MesenteroidesTS brothGC-MS SPMEyes
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
EukaryotaLasiodiplodia Pseudotheobromaeno
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaSalmonella EnteritidisHS-SPME/GC-MS no
ProkaryotaListeria MonocytogenesHS-SPME/GC-MS no
ProkaryotaEnterobacter CloacaeHS-SPME/GC-MS no
ProkaryotaBacillus SubtilisLBSPME-GC-MSyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
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
ProkaryotaBacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
EukaryotaCyberlindnera Fabianiituna cooking liquidHS-SPME-GC/MSno
ProkaryotaLactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno


Heptadecan-1-ol

Mass-Spectra

Compound Details

Synonymous names
1-Heptadecanol
Heptadecan-1-ol
1454-85-9
Heptadecanol
HEPTADECYL ALCOHOL
n-Heptadecanol
1-Hydroxyheptadecane
MFCD00002822
N3IL85TMCX
CHEBI:77470
NSC-3921
52783-44-5
NSC 3921
EINECS 215-932-5
UNII-N3IL85TMCX
AI3-01234
n-Heptadecanol-1
n-heptadecyl alcohol
MARGARIC ALCOHOL
1-Heptadecanol, 98%
DSSTox_CID_8323
HEPTADECANOL, 1-
DSSTox_GSID_28323
SCHEMBL29893
CHEMBL278989
DTXSID3051460
AMY5933
NSC3921
Tox21_303960
AKOS015899030
CS-W004296
HY-W004296
NCGC00356985-01
PD171604
SY010392
1-Heptadecanol, purum, >=97.0% (GC)
CAS-67762-27-0
DB-319623
H0018
NS00021664
O11822
A884612
J-008119
Q20054528
60EE1D22-0C43-4AEE-B6F6-FBD44178F59F
Microorganism:

Yes

IUPAC nameheptadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCO
InchiInChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3
FormulaC17H36O
PubChem ID15076
Molweight256.5
LogP7.8
Atoms18
Bonds15
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols
CHEBI-ID77470
Supernatural-IDSN0111332

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Mycoidesstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaSerratia Fonticolastimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus MycoidesTSB media, MR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaSerratia FonticolaMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano