Results for:
Species: Pleurotus eryngii var. Tuoliensis

3-hydroxybutan-2-one

Mass-Spectra

Compound Details

Synonymous names
acetylmethylcarbinol
Dimethylketol
Acethoin
acetoine
ROWKJAVDOGWPAT-UHFFFAOYSA-N
acetoin
NATURAL ACETOIN
Acetyl methyl carbinol
acetylmethyl-
beta-oxobutane
Methanol, acetylmethyl
3-Hydroxybutanone
b-oxobutane
Acetoin, analytical standard
DL-Acetoin
gamma-Hydroxy-beta-oxobutane
1-Hydroxyethyl methyl ketone
Methanol, acetylmethyl-
1-Hydroxethyl methyl ketone
2-Acetoin
Acetyl Methyl Carbinol, Natural
AC1L18NL
AC1Q1JA8
Acetoin (natural)
KSC490C7N
2,3-Butanolone
3-Hydroxy-2-butanone; Acetylmethylcarbinol
NSC7609
UN2621
2-hydroxy-3-oxobutane
3-hydroxy-2-oxobutane
3-hydroxyl-2-butanone
Acetoin, May exist as crystalline dimer
CTK3J0176
HMDB03243
HSDB 974
2-Hydroxy-3-butanone
3-hydroxy-2-butanone
3-hydroxy-2-butanone, hydroxybutanone
3-hydroxybutan-2-one
LS-164
NSC89727
RP18489
C00466
CCRIS 2918
LTBB004792
2-Butanol-3-one
3-Oxo-2-butanol
AK128843
CHEMBL3561873
DTXSID0024399
NSC 7609
NSC-7609
OR035239
OR108639
OR315616
UN 2621
Acetoin, >=96%, natural
CHEBI:15688
DSSTox_CID_4399
2-butanone, 3-hydroxy
3-hydroxy-butan-2-one
AB1002764
AN-45468
ANW-31250
DSSTox_GSID_24399
KB-32104
NSC-89727
SC-18553
DSSTox_RID_77389
LMFA12000020
MFCD00004521
MFCD00038696
AI3-03314
Butan-2-ol-3-one
DB-003392
RTR-018308
ST24042214
TR-018308
.gamma.-Hydroxy-.beta.-oxobutane
AKOS000121293
AKOS017278202
I09-0138
Q-200581
2-Butanone, 3-hydroxy-
BRN 0385636
FEMA No. 2008
FT-0621797
FT-0695713
Acetoin, natural, >=95%, FG
Tox21_302518
513-86-0
F0001-1338
PROPOXY, 1-METHYL-2-OXO-
(+/-)-Acetoin
Acetoin, >=96%, FCC, FG
Butan-2-one, 3-hydroxy-
MCULE-5374414264
NCGC00256914-01
CAS-513-86-0
EINECS 208-174-1
51555-24-9
52217-02-4
Acetyl methyl carbinol [UN2621] [Flammable liquid]
MolPort-001-785-644
Acetyl methyl carbinol [UN2621] [Flammable liquid]
(+/-)-3-Hydroxybutan-2-one
2-Butanone, 3-hydroxy- (8CI,9CI)
2-Butanone, 3-hydroxy-, (R)-
2-01-00-00870 (Beilstein Handbook Reference)
2-Butanone, 3-hydroxy-, (.+/-.)-
IUPAC name3-hydroxybutan-2-one
SMILESCC(C(=O)C)O
InchiInChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
FormulaC4H8O2
PubChem ID179
Molweight88.106
LogP-0.14
Atoms14
Bonds13
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationKetones Alcohols Alcohol Ketone

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaBacillus Amyloliquefaciens IN937atriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis 168triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis GB03triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaEscherichia Coli O157:H8China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2017
BacteriaLactobacillus Rhamnosus LSL 216nanaPogačić et al., 2016
BacteriaListeria Monocytogenes ATCC 19111China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaShigella Flexneri CGCMCC 1.1868China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaStaphylococcus Aureusn/aPreti et. al., 2009
BacteriaStaphylococcus Aureus ATCC 6538China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
FungiLaccaria Bicolorn/aMueller et al., 2013
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrichoderma Viriden/aMueller et al., 2013
FungiTuber BorchiinanaSplivallo and Ebeler 2015
FungiTuber IndicumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Tropica LMG 22274n/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaEnterobacter AgglomeransRobacker and Lauzon 2002
BacteriaLimnobacter Thiooxidans LMG 19593n/aBlom et al., 2011
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
FungiCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Amyloliquefaciens IN937aInduce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.Ryu et al., 2003
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBacillus Spp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaBacillus Subtilis GB03Induce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.Ryu et al., 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaEnterobacter Spp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaKlebsiella Sp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaSerratia Sp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStaphylococcus Epidermidis DSM 3269clinical isolate,catheterLemfack et al. 2016
BacteriaStaphylococcus Haemolyticus CCM 2729clinical isolate,human skinLemfack et al. 2016
BacteriaStaphylococcus Saccharolyticus B5709clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi DSMZ 4807clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi H34clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaStaphylococcus Warneri CCM 2730clinical isolate,human skinLemfack et al. 2016
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
BacteriaStreptococcus Uberisn/aHettinga et al., 2008
BacteriaStreptomyces Spp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
Fungi Dickschat et al. 2011
FungiBoletus Variegatusn/aStotzky and Schenk, 1976
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiTrichoderma Viriden/aHung et al., 2013
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaBacillus Amyloliquefaciens IN937aMurashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis 168Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis GB03Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaEscherichia Coli O157:H8Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaLactobacillus Rhamnosus LSL 216curd-based broth mediumGC/MSYes
BacteriaListeria Monocytogenes ATCC 19111Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaShigella Flexneri CGCMCC 1.1868Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS
BacteriaStaphylococcus Aureus ATCC 6538Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStaphylococcus Sciuri867 liquid mediumSPME-GC/MS
FungiLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
FungiTuber IndicumYes
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaBacillus Cereus B-569MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Tropica LMG 22274MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEnterobacter Agglomeransno
BacteriaLimnobacter Thiooxidans LMG 19593 MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPandoraea Norimbergensis LMG 18379MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Chlororaphis MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Entomophilia A1MO2 MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1LB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aLB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStenotrophomonas Rhizophilla Ep10-p69 MR-VP and LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
FungiCandida Shehataeyeast malt agarSPME, GC-MSyes
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Amyloliquefaciens IN937an/an/a
BacteriaBacillus Amyloliquefaciens UCMB5113M9AGC/MSNo
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBacillus Spp.n/an/a
BacteriaBacillus Subtilis GB03n/an/a
BacteriaClostridium Sp.n/an/a
BacteriaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS
BacteriaEnterobacter Spp.n/an/a
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaKlebsiella Sp.n/an/a
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaSerratia Sp.n/an/a
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStaphylococcus Epidermidis DSM 3269brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Haemolyticus CCM 2729brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Saccharolyticus B5709brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi DSMZ 4807brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi H34brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sp.n/an/a
BacteriaStaphylococcus Warneri CCM 2730brain heart infusion mediumPorapak / GC/MSno
BacteriaStreptococcus DysgalactiaeGCMS DSQno
BacteriaStreptococcus UberisMilkHS-SPME/GC-MS
BacteriaStreptomyces Spp.n/an/a
Fungi no
FungiBoletus Variegatusn/an/a
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MS
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno


Benzaldehyde

Mass-Spectra

Compound Details

Synonymous names
Phenylmethanal benzenecarboxaldehyde
Benzenecarboxaldehyde
Phenylformaldehyde
PENTADEOTERO BENZALDEHYDE
benzanoaldehyde
Benzenecarbonal
Benzenemethylal
Benzylaldehyde
Phenylmethanal
Phenylmethanone
benzaidehyde
benzaldehvde
benzaldehyde
Benzene carboxaldehyde
Benzyaldehyde
Benzadehyde
benzaldehyd
Benzaldehyde Natural
Benzene carbaldehyde
Natural Benzaldehyde
Aromatic aldehyde
HUMNYLRZRPPJDN-UHFFFAOYSA-N
Benzaldehyde FFC
Benzaldehyde, analytical standard
Benzene methylal
Benzoic aldehyde
Benzoyl hydride
Almond artificial essential oil
Bitter almond
Artificial almond oil
Benzoic acid aldehyde
HBX
Artificial bitter almond oil
bitter almond oil synthetic
(phenyl)methanone
Artificial essential oil of almond
Ben zoyl hydride
Artifical essential oil of almond
2vj1
Benzaldehyde (natural)
Ethereal oil of bitter almonds
SCHEMBL573
Synthetic oil of bitter almond
AC1L18SM
AC1Q6PV7
Benzaldehyde [USAN]
Benzaldehyde, pharmaceutical secondary standard; traceable to USP
Bitter almond oil, synthetic
Oil Of bitter almond
Benzaldehyde (NF)
NATURAL RSTD CASSIA OIL DIST FLAVOR
WLN: VHR
Benzaldehyde, European Pharmacopoeia (EP) Reference Standard
KSC176K2J
ACMC-1C91Y
CHEMBL15972
LS-27
NSC7917
UN1990
B2379
BDBM60953
Benzaldehyde, United States Pharmacopeia (USP) Reference Standard
CTK0H6524
HMDB06115
HSDB 388
nchembio814-comp15
TA269SD04T
BIDD:ER0249
LS41490
RP18863
C00193
C00261
CCRIS 2376
D02314
DSSTox_CID_134
UNII-TA269SD04T
ZINC895145
AK109012
BENZALDEHYDE REACTION PRODUCTS WITH HEPTANAL DISTN. LIGHTS
DTXSID8039241
NA 1989
NSC 7917
NSC-7917
OR035988
OR192667
PL039416
A800226
Benzaldehyde, AR, >=99%
Benzaldehyde, LR, >=99%
CHEBI:17169
NCI-C56133
AJ-24149
ANW-14310
DSSTox_GSID_39241
SC-19173
BDBM50139371
Caswell No. 076
DSSTox_RID_79432
MFCD00003299
MFCD00801585
ZINC00895145
AI3-09931
Benzaldehyde, purified by redistillation, >=99.5%
Benzaldehyde, ReagentPlus(R), >=99%
DB-023673
KB-250682
LT00939687
ST24030100
TC-103055
AKOS000119172
EPA Pesticide Chemical Code 008601
ghl.PD_Mitscher_leg0.170
I01-1667
I14-7330
FEMA No. 2127
FT-0622622
Benzaldehyde, >=98%, FG, FCC
Benzaldehyde, for synthesis, 95.0%
I14-90980
Benzaldehyde, 98% 250g
Benzaldehyde, SAJ special grade, >=98.0%
Tox21_113069
Tox21_113244
Tox21_200634
100-52-7
Ald3-H_000012
Benzaldehyde, Vetec(TM) reagent grade, 98%
F1294-0144
MCULE-7744113682
NCGC00091819-01
NCGC00091819-02
NCGC00091819-03
NCGC00258188-01
Benzaldehyde, natural, >=98%, FCC, FG
CAS-100-52-7
EINECS 202-860-4
55279-75-9
SR-01000944375
Ald3.1-H_000160
Ald3.1-H_000479
Ald3.1-H_000798
5044-EP2269979A1
5044-EP2269990A1
5044-EP2272491A1
5044-EP2272827A1
5044-EP2275404A1
5044-EP2275411A2
5044-EP2275412A1
5044-EP2277858A1
5044-EP2277865A1
5044-EP2277878A1
5044-EP2281818A1
5044-EP2284157A1
5044-EP2286915A2
5044-EP2287152A2
5044-EP2287159A1
5044-EP2289868A1
5044-EP2292593A2
5044-EP2295402A2
5044-EP2295410A1
5044-EP2295441A2
5044-EP2298767A1
5044-EP2298776A1
5044-EP2301534A1
5044-EP2301536A1
5044-EP2301538A1
5044-EP2305625A1
5044-EP2305629A1
5044-EP2305662A1
5044-EP2305679A1
5044-EP2305687A1
5044-EP2305769A2
5044-EP2305808A1
5044-EP2308562A2
5044-EP2311451A1
5044-EP2311455A1
5044-EP2311806A2
5044-EP2311840A1
5044-EP2314295A1
5044-EP2314586A1
5044-EP2314587A1
5044-EP2314593A1
5044-EP2316450A1
5044-EP2316832A1
5044-EP2316833A1
5044-EP2371831A1
5044-EP2374454A1
5044-EP2374783A1
5044-EP2377841A1
5044-EP2380871A1
Benzaldehyde, purum, >=98.0% (GC)
53585-EP2305651A1
53585-EP2308854A1
Benzaldehyde [UN1990] [Class 9]
Benzaldehyde on polystyrene, 0.8-1.5 mmol/g
125826-EP2287158A1
125826-EP2295422A2
SR-01000944375-1
Benzaldehyde [UN1990] [Class 9]
Benzaldehyde, puriss. p.a., >=99.0% (GC)
InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6
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
Molweight106.124
LogP1.69
Atoms14
Bonds14
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Aldehydes Aldehyde

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAlcaligenes FaecalisInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaArthrobacter NitroguajacoliusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2026
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus Spp.Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBranhamella CatatthalisclinicPreti., 2009
BacteriaBurkholderia Sp. AD24bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaHaemophilus InfluenzaeclinicPreti., 2009
BacteriaJanthinobacterium Sp. AD80nanaTyc et al., 2015
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Helveticus CIRM449nayoghurtPogačić et al., 2016
BacteriaLactobacillus Plantarumn/aSchulz and Dickschat, 2007
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaLysobacter GummosusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaOctadecabacter Sp. ARK10255bn/aDickschat et al., 2005_3
BacteriaPaenibacillus Sp. AD87bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaPseudomonas Fluorescens ALEB7Bpromotes volatile oil accumulation, activating plant defensefrom geo-authentic Atractylodes lanceaZhou et al., 2016
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Veronii R02narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSporosarcina GinsengisoliInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaStenotrophomonas MaltophiliaInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStreptococcus PneumoniaeclinicPreti., 2009
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaThermomonospora Fusca DSM 43792nasoilWilkins, 1996
BacteriaTsukamurella Sp. AD106nanaTyc et al., 2015
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
Fungi Aspergillus Sp.Takeuchi et al. 2013
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
Fungi Botrytis Sp.Kikuchi et al 1983
Fungi Fomes FomentariusFäldt et al. 1999
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
Fungi Fusarium Spp.Takeuchi et al. 2013
Fungi Penicillium SppTakeuchi et al. 2012
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
Fungi Pleurotus OstreatusBeltran-Garcia et al. 1997
FungiPolyporus Tuberaster K2606Kawabe et al. 1994
FungiTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al., 2000
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Panniferumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
Fungi Bjerkandera AdustaSpinnler at al. 1997
FungiTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAlcaligenes Faecalisn/an/a
BacteriaArthrobacter Nitroguajacoliusn/an/a
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Spp.n/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaBranhamella CatatthalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaBurkholderia Sp. AD24TSBAGC-Q-TOFno
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaJanthinobacterium Sp. AD80Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Helveticus CIRM449curd-based broth mediumGC/MSYes
BacteriaLactobacillus Plantarumn/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaLysobacter Gummosusn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaOctadecabacter Sp. ARK10255bn/an/a
BacteriaPaenibacillus Sp. AD87TSBAGC-Q-TOFno
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Fluorescens ALEB7BMS rooting agarGC/MS + comparison to NIST
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaPseudomonas Veronii R02LB mediumGC/MSYes
BacteriaSerratia Marcescensn/an/a
BacteriaSporosarcina Ginsengisolin/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStreptomyces Lateritiusn/an/a
BacteriaThermomonospora Fusca DSM 43792Nutrient agar CM3GC/MS
BacteriaTsukamurella Sp. AD106Tryptic soy broth agarGC/MS-Q-TOFNo
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
Fungi Aspergillus Sp.no
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi Botrytis Sp.no
Fungi Fomes Fomentariusno
FungiFomitopsis PinicolanaGC/MSNo
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
Fungi Fusarium Spp.no
Fungi Penicillium Sppno
FungiPiptoporus BetulinusnaGC/MSNo
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
Fungi Pleurotus Ostreatusno
FungiPolyporus Tuberaster K2606PGYGC-MSno
FungiTrametes SuaveolensnaGC/MSNo
FungiTrichodema VirideMalt extractGC/MS
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi Bjerkandera Adustano
FungiTuber IndicumNoneNoneYes
FungiTuber MelanosporumNoneNoneYes


Phenylmethanol

Mass-Spectra

Compound Details

Synonymous names
hydroxymethylbenzene
Alcoolbenzylique
Hydroxymethyl polystyrene
PENTADEOTEROBENZYL ALCOHOL
Phenylcarbinolum
Polystyrene crosslinked with divinylbenzene, hydroxymethylated
Benzencarbinol
Benzenecarbinol
benzenemethanol
benzenmethanol
Hydroxytoluene
Phenolcarbinol
phenylcarbinol
phenylmethanol
Benzalalcohol
benzylalcohol
Benzylalkohol
enzylalcohol
alcoholum benzylicum
alpha-hydroxytoluene
aplha-Hydroxytoluene
Benzalcohol
Benzylicum
Phenylmethyl alcohol
(Hydroxymethyl)polystyrene
Alcohol bencilico
Alcool benzylique
Averteax
Bentalol
Bentanol
Polystyrene cross-linked with divinylbenzene, hydroxymethylated
WVDDGKGOMKODPV-UHFFFAOYSA-N
a-Hydroxytoluene
Alcool benzilico
Aromatic alcohol
Aromatic primary alcohol
Benzene Carbinol
benzene-methanol
Benzoyl alcohol
Benzyl Alcohole
benzylic alcohol
Methanol benzene
Phenyl Methanol
Phenyl-Methanol
Ulesfia
(Hydroxymethyl)benzene
alpha-Toluenol
Benzal alcohol
benzyl alcohol
Benzyl alcohol Natural
Benzyl alkohol
BENZYL-ALCOHOL
OBZ
TOLUENE,ALPHA-HYDROXY
a-Toluenol
Benzyl alcohol polymer-bound
Benzyl alcohol, analytical standard
ACMC-1BQPG
Benzyl Alcohol Reagent ACS Grade
Itch-X
.alpha.-Hydroxytoluene
Babys Own Teething Gel
CHEMBL720
METHYL, HYDROXYPHENYL-
phenylmethan-1-ol
SCHEMBL147
Zilactin Early Relief Cold Sore
AC1L18SY
BENZYL ALCOHOL, ACS
Benzyl alcohol, polymer-bound
Nat. Benzyl Alcohol
StratoSpheres™ PL-HMS (Hydroxymethylstyrene) resin
Babys Own Gora Teething Lot
LKG8494WBH
Methanol, phenyl-
.alpha.-Toluenol
AC1Q7C20
Benzyl alcohol (natural)
HSDB 46
I765
KSC176G5N
Alcohol bencilico [INN-Spanish]
Alcoholum benzylicum [INN-Latin]
Alcool benzilico [DCIT]
NSC8044
TB 13G
UNII-LKG8494WBH
Alcool benzylique [INN-French]
B2378
BDBM16418
CTK0H6356
E1519
HMDB03119
Sunmorl BK 20
Ulesfia (TN)
WLN: Q1R
AS04466
BIDD:ER0248
DB06770
LS-307
LS41488
RP18893
Benzyl alcohol, European Pharmacopoeia (EP) Reference Standard
bmse000407
C00556
C03485
CCRIS 2081
D00077
DSSTox_CID_152
HMS3264B16
PINAPUR™ 9 BA-R
ZINC895302
AK146334
BBL011938
BC222892
Benzyl alcohol, pharmaceutical secondary standard; traceable to USP and PhEur
DTXSID5020152
Euxyl K 100
HY-B0892
Jsp000133
NSC 8044
NSC-8044
NSC760098
OR034579
OR214344
OR246346
SBB058558
STL163453
ZB015017
A800221
Benzyl alcohol, certified reference material, TraceCERT(R)
Benzyl alcohol, United States Pharmacopeia (USP) Reference Standard
CHEBI:17987
NCI-C06111
AJ-24171
Benzyl alcohol [USAN:INN:JAN]
Caswell No. 081F
DSSTox_GSID_20152
SC-47293
Baby's Own Teething Gel 2.5%
BB_SC-7027
DSSTox_RID_75404
MFCD00004599
MFCD03792087
ZINC00895302
AI3-01680
Benzyl alcohol, LR, >=99%
Benzyl alcohol, tested according to Ph.Eur.
CCG-213843
KB-200532
NSC-760098
RTR-033774
ST24048908
ST51028320
TR-033774
AKOS000119907
Benzyl alcohol (JP15/NF)
EPA Pesticide Chemical Code 009502
I01-4406
J-000153
BRN 0878307
FEMA No. 2137
FT-0622812
FT-0673838
Benzyl alcohol (JP17/NF/INN)
Benzyl alcohol, ReagentPlus(R), >=99%
Z955123784
Benzyl alcohol, anhydrous, 99.8%
Tox21_111172
Tox21_202447
Tox21_300044
100-51-6
Benzyl alcohol, natural, >=98%, FG
F0001-0019
Benzyl alcohol on polystyrene, 3.5 mmol/g
Benzyl alcohol, ACS reagent, >=99.0%
Benzyl alcohol, AR, >=99.5%
1336-27-2
Baby's Own Teething Gel - 2.5%
Benzyl alcohol, >=99%, FCC, FG
MCULE-6011707909
NCGC00091865-01
NCGC00091865-02
NCGC00091865-03
NCGC00091865-04
NCGC00254154-01
NCGC00259996-01
AB01563201_01
Benzyl alcohol, 99% 250g
Benzyl alcohol, SAJ special grade, >=99.0%
CAS-100-51-6
EINECS 202-859-9
66072-40-0
Benzyl alcohol, SAJ first grade, >=98.5%
Benzyl alcohol, Vetec(TM) reagent grade, 98%
Pharmakon1600-01502555
SR-01000872610
185532-71-2
3983-EP2269992A1
3983-EP2270004A1
3983-EP2270005A1
3983-EP2270011A1
3983-EP2270505A1
3983-EP2272516A2
3983-EP2272813A2
3983-EP2272817A1
3983-EP2272822A1
3983-EP2272825A2
3983-EP2272841A1
3983-EP2274983A1
3983-EP2275102A1
3983-EP2275401A1
3983-EP2275411A2
3983-EP2275414A1
3983-EP2275425A1
3983-EP2277565A2
3983-EP2277566A2
3983-EP2277567A1
3983-EP2277568A2
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BENZYL ALCOHOL, U.S.P./N.F.
MolPort-001-783-216
Benzyl alcohol, PharmaGrade, USP/NF, Ph Eur, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production.
SR-01000872610-3
Benzyl alcohol, p.a., ACS reagent, 99.0%
4-06-00-02222 (Beilstein Handbook Reference)
3762963D-6C2A-4BFF-AD94-3180E51BCA68
(Hydroxymethyl)polystyrene, 200-400 mesh, extent of labeling: ~1.7 mmol/g loading
(Hydroxymethyl)polystyrene, 200-500 mesh, extent of labeling: ~1.1 mmol/g loading
Benzyl alcohol, puriss. p.a., ACS reagent, >=99.0% (GC)
Benzyl alcohol, puriss., meets analytical specification of Ph.??Eur., BP, NF, 99-100.5% (GC)
StratoSpheres(TM) PL-HMS (Hydroxymethylstyrene) resin, 50-100 mesh, extent of labeling: 2.0 mmol loading, 1 % cross-linked
Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 2.0-3.0 mmol loading, 1 % cross-linked
InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H
Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 0.5-1.0 mmol/g loading, 1 % cross-linked with divinylbenzene
Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 1.0-1.5 mmol/g loading, 1 % cross-linked
Benzyl alcohol, polymer-bound, 100-200 mesh, extent of labeling: 1.0-2.0 mmol/g loading, 1 % cross-linked with divinylbenzene
Benzyl alcohol, polymer-bound, 100-200 mesh, extent of labeling: 0.5-1.0 mmol/g loading, 1 % cross-linked
IUPAC namephenylmethanol
SMILESC1=CC=C(C=C1)CO
InchiInChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
FormulaC7H8O
PubChem ID244
Molweight108.14
LogP1.21
Atoms16
Bonds16
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationBenzenoids Alcohols

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
BacteriaCytophaga-Flavobacteria-Bacteroides Groupn/aSchulz and Dickschat, 2007
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaMyxobacterium Spp.n/aSchulz and Dickschat, 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaPropionibacterium Acidifaciens DSM 21887 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
FungiAgaricus EssetteiRapior et al. 2002
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
FungiPhellinus Sp.n/aStotzky and Schenk, 1976
FungiPolyporus Tuberaster K2606 culture collection Takara Shuzo Food Research LaboratoriesKawabe et al. 1994
BacteriaBranhamella CatatthalisclinicPreti., 2009
BacteriaHaemophilus InfluenzaeclinicPreti., 2009
BacteriaStreptococcus PneumoniaeclinicPreti., 2009
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Fungi Dickschat 2017
Fungi Bjerkandera AdustaSpinnler at al. 1994
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Kururiensis LMG 19447n/aBlom et al., 2011
BacteriaBurkholderia Phenazinium LMG 2247n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
FungiTuber BorchiiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a
BacteriaCytophaga-Flavobacteria-Bacteroides Groupn/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaMyxobacterium Spp.n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaPropionibacterium Acidifaciens DSM 21887Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a
FungiAgaricus Essetteihydro-destillation, solvent extraction, GC-MSno
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
FungiPhellinus Sp.n/an/a
FungiPolyporus Tuberaster K2606PGYGC-MSno
BacteriaBranhamella CatatthalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
Fungi no
Fungi Bjerkandera Adustano
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
BacteriaBacillus Cereus B-569LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Andropogonis LMG 2129LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155LB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Fungorum LMG 16225LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Kururiensis LMG 19447MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenazinium LMG 2247LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sacchari LMG 19450LB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli OP50LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas ChlororaphisLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Fluorescens WCS 417rLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida ISOfLB and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Entomophilia A1MO2MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aLB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
FungiTuber BorchiiNoneNoneYes
FungiTuber IndicumNoneNoneYes
FungiTuber MelanosporumNoneNoneYes


Butan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Methylolpropane
Propylcarbinol
Propylmethanol
Butyralcohol
Hydroxybutane
Butalcohol
Tin tetrabutanolate
butaneol
Butanolen
Butanolo
Hemostyp
LRHPLDYGYMQRHN-UHFFFAOYSA-N
n-Butanolbutanolen
Alcool butylique
butanol
Butyl hydroxide
Butylic alcohol
Butylowy alkohol
Butyric alcohol
butyrol
Butyryl alcohol
Propyl carbinol
BuOH
Butyl alcohol
Butyl hydrate
n-butylalcohol
n-Butylalkohol
1-butylalcohol
1-hydroxybutane
4-hydroxybutyl
n-butanol
Normal primary butyl alcohol
1BO
n-BuOH
n-butyl alcohol
1 Butanol
1-butanol
butanol-1
Butyl Alcohol Reagent Grade ACS
Butyric or normal primary butyl alcohol
1-Butyl alcohol
AC1L18UJ
AC1Q2X7I
Butanolen [Dutch]
Butanolo [Italian]
BUTYL ALCOHOL, ACS
1-Butanol, analytical standard
1-Butanol, anhydrous
Alcool butylique [French]
Butanol [French]
Butylowy alkohol [Polish]
HSDB 48
n-C4H9OH
UNII-WB09NY83YA component LRHPLDYGYMQRHN-UHFFFAOYSA-N
1 -butanol
1- butanol
1-Butanol, Ultrapure, Spectrophotometric Grade
ACMC-209oic
Butan-1-ol
Butyl Alcohol (Fragrance Grade)
Butyl Alcohol (Industrial Grade)
Butyl alcohol (natural)
CHEMBL14245
8PJ61P6TS3
B0228
B0704
B0944
BDBM36173
CTK1C6146
HMDB04327
V0248
WLN: Q4
BIDD:ER0611
Butyl alcohol (NF)
CCS 203
DB02145
NSC62782
RP18337
1-Butanol, HPLC Grade
bmse000447
C06142
CCRIS 4321
D03200
LTBB002056
n-Butan-1-ol
RCRA waste number U031
UNII-8PJ61P6TS3
1-Butanol, for HPLC
1-Butanol, pharmaceutical secondary standard; traceability to USP
Butanol, 1-
DTXSID1021740
FEMA Number 2178
LP046272
LP106976
LS-1603
OR033990
OR236784
OR242424
OR261575
OR332997
STL264186
1-Butanol, for HPLC Solvent
BUTYL, 1-HYDROXY-
CHEBI:28885
DSSTox_CID_1740
ZINC1530354
AN-41948
ANW-36034
BP-30034
CJ-05197
CJ-23962
DSSTox_GSID_21740
KB-11821
Nat. Butanol (Butyl alcohol)
NSC 62782
NSC-62782
SC-25168
TRA0041832
1-Butanol, 99%
DSSTox_RID_76300
LMFA05000109
MFCD00002964
ZINC01530354
AI3-00405
RTR-023486
AKOS000249218
I14-2606
RCRA waste no. U031
ZINC100492542
ZINC103672412
1-Butanol, United States Pharmacopeia (USP) Reference Standard
FEMA No. 2178
FT-0607555
71-36-3
Z966690700
Tox21_111046
Tox21_200741
1-Butanol, 99.9%
1-Butanol, for molecular biology, >=99%
1-Butanol, LR, >=99%
3B1-003595
3B1-004538
3B1-006953
F0001-1830
NA 1120 (Related)
1-Butanol, spectrophotometric grade, 99.5%
Butyl alcohol, >=99.9%, FCC
CAS-71-36-3
5593-70-4
MCULE-1571156443
NCGC00090961-01
NCGC00090961-02
NCGC00090961-03
NCGC00258295-01
EINECS 200-751-6
EINECS 238-128-6
1-Butanol, anhydrous, 99.8%
35296-72-1
42031-19-6
409-EP2269993A1
409-EP2269994A1
409-EP2269995A1
409-EP2270000A1
409-EP2270012A1
409-EP2270013A1
409-EP2272516A2
409-EP2272832A1
409-EP2272846A1
409-EP2272849A1
409-EP2274983A1
409-EP2275409A1
409-EP2275413A1
409-EP2275422A1
409-EP2277858A1
409-EP2277866A1
409-EP2277868A1
409-EP2277869A1
409-EP2277870A1
409-EP2277875A2
409-EP2277880A1
409-EP2280005A1
409-EP2281812A1
409-EP2281818A1
409-EP2287154A1
409-EP2287156A1
409-EP2289871A1
409-EP2289880A1
409-EP2289884A1
409-EP2289897A1
409-EP2289965A1
409-EP2292592A1
409-EP2292608A1
409-EP2292610A1
409-EP2292624A1
409-EP2295412A1
409-EP2295413A1
409-EP2295418A1
409-EP2295424A1
409-EP2298076A1
409-EP2298077A1
409-EP2298313A1
409-EP2298738A1
409-EP2298746A1
409-EP2298747A1
409-EP2298760A1
409-EP2298769A1
409-EP2298777A2
409-EP2298828A1
409-EP2301353A1
409-EP2301627A1
409-EP2301928A1
409-EP2305031A1
409-EP2305034A1
409-EP2305035A1
409-EP2305219A1
409-EP2305625A1
409-EP2305642A2
409-EP2305655A2
409-EP2305667A2
409-EP2305680A2
409-EP2305681A1
409-EP2305685A1
409-EP2305686A1
409-EP2308510A1
409-EP2308839A1
409-EP2308849A1
409-EP2308850A1
409-EP2308857A1
409-EP2308858A1
409-EP2308866A1
409-EP2308867A2
409-EP2308869A1
409-EP2308878A2
409-EP2311801A1
409-EP2311802A1
409-EP2311803A1
409-EP2311807A1
409-EP2311815A1
409-EP2311816A1
409-EP2311817A1
409-EP2311824A1
409-EP2311838A1
409-EP2314558A1
409-EP2314576A1
409-EP2314591A1
409-EP2371797A1
409-EP2371798A1
409-EP2371811A2
409-EP2371814A1
409-EP2371823A1
409-EP2374538A1
409-EP2374791A1
409-EP2375479A1
409-EP2377510A1
1-Butanol, ACS reagent, >=99.4%
1-Butanol, AR, >=99.5%
107569-51-7
220713-25-7
1-Butanol, UV HPLC spectroscopic, 99.5%
7730-EP2269990A1
7730-EP2270008A1
7730-EP2272517A1
7730-EP2272813A2
7730-EP2275423A1
7730-EP2277866A1
7730-EP2277876A1
7730-EP2280014A2
7730-EP2281822A1
7730-EP2284159A1
7730-EP2284160A1
7730-EP2284165A1
7730-EP2284169A1
7730-EP2284172A1
7730-EP2284174A1
7730-EP2286811A1
7730-EP2287161A1
7730-EP2287162A1
7730-EP2287168A2
7730-EP2289509A2
7730-EP2289892A1
7730-EP2292613A1
7730-EP2292614A1
7730-EP2292616A1
7730-EP2292617A1
7730-EP2295413A1
7730-EP2295424A1
7730-EP2295426A1
7730-EP2295427A1
7730-EP2295428A2
7730-EP2295435A1
7730-EP2298731A1
7730-EP2298732A1
7730-EP2298769A1
7730-EP2298773A1
7730-EP2301913A1
7730-EP2301914A1
7730-EP2301928A1
7730-EP2301936A1
7730-EP2305033A1
7730-EP2305825A1
7730-EP2308510A1
7730-EP2308832A1
7730-EP2308857A1
7730-EP2308861A1
7730-EP2311796A1
7730-EP2311797A1
7730-EP2311798A1
7730-EP2311799A1
7730-EP2311801A1
7730-EP2311802A1
7730-EP2311803A1
7730-EP2311818A1
7730-EP2311821A1
7730-EP2311830A1
7730-EP2314577A1
7730-EP2314585A1
7730-EP2316826A1
7730-EP2371797A1
7730-EP2371798A1
7730-EP2371805A1
7730-EP2371814A1
7730-EP2374783A1
7730-EP2377841A1
7730-EP2380873A1
MolPort-000-872-034
1-Butanol, for HPLC, >=99.7%
1-Butanol, JIS special grade, >=99.0%
Butyl alcohol, >=99.9%, FCC, FG
1-Butanol, for HPLC, 99.8%
1-Butanol, SAJ first grade, >=99.0%
55814-EP2269986A1
55814-EP2269992A1
55814-EP2269995A1
55814-EP2270008A1
55814-EP2272517A1
55814-EP2272817A1
55814-EP2275411A2
55814-EP2275414A1
55814-EP2277880A1
55814-EP2280001A1
55814-EP2280002A1
55814-EP2281563A1
55814-EP2281821A1
55814-EP2287152A2
55814-EP2292610A1
55814-EP2292617A1
55814-EP2295411A1
55814-EP2295414A1
55814-EP2295438A1
55814-EP2298753A1
55814-EP2298763A1
55814-EP2298768A1
55814-EP2301919A1
55814-EP2301923A1
55814-EP2305625A1
55814-EP2305642A2
55814-EP2305667A2
55814-EP2305676A1
55814-EP2305687A1
55814-EP2308838A1
55814-EP2308864A1
55814-EP2308866A1
55814-EP2371811A2
55814-EP2374780A1
55814-EP2374781A1
55814-EP2380568A1
68993-EP2277848A1
68993-EP2295412A1
68993-EP2295413A1
68993-EP2308861A1
68993-EP2371797A1
68993-EP2371798A1
71511-EP2277876A1
71511-EP2287165A2
71511-EP2287166A2
71511-EP2292614A1
71511-EP2292620A2
71511-EP2308833A2
1-Butanol, ACS, 99.4+%
127573-EP2269996A1
127573-EP2270113A1
127573-EP2272935A1
127573-EP2274983A1
127573-EP2275411A2
127573-EP2295402A2
137926-EP2269986A1
137926-EP2287152A2
137926-EP2292088A1
Butyl alcohol, natural, >=99.5%, FCC, FG
1-Butanol, for HPLC, >=99.8% (GC)
1-Butanol, HPLC, 99.0% min. 1L
1-Butanol, p.a., ACS reagent, 99.4%
BDBC6468-886D-4F6C-8746-734F2B63E6CE
1-Butanol, puriss. p.a., ACS reagent, >=99.5% (GC)
InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H
1-Butanol, ACS reagent, reag. ISO, reag. Ph. Eur., 99.5%
1-Butanol, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)
IUPAC namebutan-1-ol
SMILESCCCCO
InchiInChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
FormulaCH3CH2CH2CH2OH
PubChem ID263
Molweight74.123
LogP0.81
Atoms15
Bonds14
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for n-butyl alcohol is 8.81X10-6 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that n-butanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.7 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 29 days(SRC). n-Butyl alcohol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). n-Butyl alcohol is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 7 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-89 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The measured Koc of n-butyl alcohol is reported as 3.2(1). According to a classification scheme(2), this Koc value suggests that n-butyl alcohol is expected to have very high mobility in soil(SRC).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7001 (2006). Supporting information available, as of June 9, 2014: http://pubs.acs.org/doi/suppl/10.1021/es060152f/suppl_file/es060152fsi20060905_091308.pdf (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
7.0 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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Pumilus 43P2BRLobaria pulmonaria lichen thalli, AustriaCernava et al. 2015
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaEscherichia Colin/aBunge et al., 2008
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2017
BacteriaLeuconostoc Citreum CIRM1455nagoat cheese wheyPogačić et al., 2016
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaSalmonella Enterican/aBunge et al., 2008
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus IFO 13014n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor ATCC 21666n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes IFO 13814n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 6445n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 243n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
Fungi Ascocoryne SpGriffin et al. 2011
FungiAspergillus FlavusnanaSpraker et al., 2014
FungiCandida Tropicalisn/aBunge et al., 2008
Fungi Fusarium CulmorumSavel’eva et al 2015
Fungi Polysporus SulfureusHolighaus et al. 2014
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTrichoderma VirideHung et al., 2013
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
FungiTrichoderma Pseudokoningii (T64)n/anot shownWheatley et al., 1997
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
BacteriaPseudomonas Chlororaphis 449naRhizosphere of maize, Kiev region, UkrainePopova et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Pumilus 43P2BRR2AGC/MS SPME
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaEscherichia Colin/an/a
BacteriaKlebsiella Pneumoniae ATCC 13883LBSPME / GCxGC-TOFMSno
BacteriaLeuconostoc Citreum CIRM1455curd-based broth mediumGC/MSYes
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaSalmonella Enterican/an/a
BacteriaShigella Flexnerin/an/a
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStreptomyces Albidoflavus AMI 246n/an/a
BacteriaStreptomyces Albus IFO 13014n/an/a
BacteriaStreptomyces Antibioticus ETH 22014n/an/a
BacteriaStreptomyces Aureofaciens ETH 13387n/an/a
BacteriaStreptomyces Coelicolor ATCC 21666n/an/a
BacteriaStreptomyces Coelicolor DSM 40233n/an/a
BacteriaStreptomyces Diastatochromogenes IFO 13814n/an/a
BacteriaStreptomyces Griseus ATCC 23345n/an/a
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hirsutus ETH 1666n/an/a
BacteriaStreptomyces Hygroscopicus ATCC 27438n/an/a
BacteriaStreptomyces Murinus DSM 40091n/an/a
BacteriaStreptomyces Murinus NRRL 8171n/an/a
BacteriaStreptomyces Olivaceus ETH 6445n/an/a
BacteriaStreptomyces Olivaceus ETH 7437n/an/a
BacteriaStreptomyces Rishiriensis AMI 224n/an/a
BacteriaStreptomyces Spp. AMI 240n/an/a
BacteriaStreptomyces Spp. AMI 243n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
Fungi Ascocoryne Spno
FungiAspergillus Flavusglucose minimal mediumSPME-GC/MSNo
FungiCandida Tropicalisn/an/a
Fungi Fusarium Culmorumno
Fungi Polysporus Sulfureusno
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiTrichodema PseudokoningiiLow mediumGC/MS
FungiTrichodema VirideLow mediumGC/MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno
FungiTrichoderma Pseudokoningii (T64)minimal 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.
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
BacteriaPseudomonas Chlororaphis 449LB mediumSPME-GC/MSNo


Hexadecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
pentadecanecarboxylate
Pentadecanecarboxylic acid
Palmitinsaeure
Palmiticacid
Hexadecoate
Palmitinate
palmitoate
Calcium palmitate
Hexadecanoic acid
Hydrofol
IPCSVZSSVZVIGE-UHFFFAOYSA-N
palmitate
hexadecoic acid
Hexadecylic acid
hexaectylic acid
Palmitinic acid
1-Pentadecanecarboxylic acid
Hexadecanoic acid anion
Hexadecanoic acid Palmitic acid
n-hexadecoate
palmitic acid
palmitoic acid
1-hexyldecanoate
Cetylic acid
FAT
palmic acid
Palmitic acid_RaGuSa
PLM
Fatty acid pathway
n-Hexadecanoic acid
Palmitic acid_jeyam
2hmb
2hnx
n-Hexadecoic acid
Palmitic acid, analytical standard
1-Hexyldecanoic Acid
ACMC-1ASQF
3v2q
AC1L1AH2
Palmitic acid, pure
Edenor C16
SCHEMBL6177
1b56
GTPL1055
I728
KSC270O2R
Palmitic acid 95%
C16 fatty acid
CHEMBL82293
Emersol 140
Emersol 143
Industrene 4516
NSC5030
Palmitic acid (natural)
Pristerene 4934
Univol U332
CTK1H0728
HMDB00220
Hystrene 8016
Hystrene 9016
Kortacid 1695
Kortacid 1698
Lunac P 95KC
N2456
P0002
P1145
QSPL 166
DB03796
Glycon P-45
Hexadecanoic acid (9CI)
Lunac P 95
Lunac P 98
P5585_SIGMA
PA 900
Palmitic acid (NF)
Palmitic acid, >=99%
Prifac 2960
Prifrac 2960
RP29137
2V16EO95H1
bmse000590
C00249
C16:0
CCRIS 5443
D05341
HMS3649N08
HSDB 5001
Hydrofol Acid 1690
Loxiol EP 278
Palmitic acid, European Pharmacopoeia (EP) Reference Standard
WLN: QV15
BBL011563
DNC005038
DTXSID2021602
FA 1695
LP002534
LS-2331
NSC 5030
NSC-5030
Palmitic acid [USAN:NF]
SBB017229
ST023798
STL146733
CHEBI:15756
DSSTox_CID_1602
Palmitic acid, certified reference material, TraceCERT(R)
Palmitic acid, pharmaceutical secondary standard; traceable to USP and PhEur
Palmitic acid, United States Pharmacopeia (USP) Reference Standard
UNII-2V16EO95H1
ZINC6072466
AB1002597
AK-48351
AN-23574
ANW-13574
DSSTox_GSID_21602
Palmitic acid, BioXtra, >=99%
SC-81752
(C14-C18)Alkylcarboxylic acid
BB_SC-9400
BDBM50152850
DSSTox_RID_76229
LMFA01010001
MFCD00002747
AI3-01594
RTC-060456
SEL10404124
ST24025707
TC-060456
AKOS005720983
BB_SC-09400
Epitope ID:141181
Palmitic acid (7CI,8CI)
S04-0102
BRN 0607489
FEMA No. 2832
FT-0626965
(C14-C18) Alkylcarboxylic acid
57-10-3
Palmitic acid, Grade II, ~95%
Z955123552
Fatty acids, C14-18
Tox21_112105
Tox21_201671
Tox21_302966
C16:0 (Lipid numbers)
CH3-[CH2]14-COOH
CAS-57-10-3
Palmitic acid, natural, 98%, FG
8045-38-3
MCULE-1361949901
NCGC00164358-01
NCGC00164358-02
NCGC00164358-03
NCGC00256424-01
NCGC00259220-01
Palmitic acid, >=95%, FCC, FG
Palmitic acid, for synthesis, 98.0%
Sodium Palmitate, Palmitic acid sodium salt, Sodium hexadecanoate, Sodium pentadecanecarboxylate, HSDB 759
EINECS 200-312-9
EINECS 266-926-4
Palmitic acid, >=98% palmitic acid basis (GC)
Palmitic acid, 95% 500g
60605-23-4
66321-94-6
67701-02-4
Palmitic acid, SAJ first grade, >=95.0%
Palmitic acid, Vetec(TM) reagent grade, 98%
SDA 17-005-00
SR-01000944716
Tox21_112105_1
116860-99-2
212625-86-0
MolPort-001-780-241
Palmitic acid, purum, >=98.0% (GC)
SR-01000944716-1
Light end (C14-C18) saturated fatty acid fraction from tallow fatty acids
4-02-00-01157 (Beilstein Handbook Reference)
BA71C79B-C9B1-451A-A5BE-B480B5CC7D0C
IUPAC namehexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
FormulaC16H32O2
PubChem ID985
Molweight256.43
LogP6.26
Atoms50
Bonds49
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
An estimated pKa of 4.7(1) for palmitic acid indicates palmitic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(2). Palmitic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.8X10-7 mm Hg(3).
Literature: (1) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 7, 2008. (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of undissociated palmitic acid is estimated as 189,000(SRC), using a log Kow of 7.17(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated palmitic acid is expected to be immobile in soil. The estimated pKa of palmitic acid is 4.7(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 7, 2008. (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
3.8X10-7 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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacteroides Fragilis ATCC 25285n/aBrondz and Olsen, 1991
BacteriaBacteroides Gracilis CCUG 13143 (ATCC 33236)n/aBrondz and Olsen, 1991
BacteriaBacteroides Ureolyticus CCUG 7319 (ATCC 33387)n/aBrondz and Olsen, 1991
BacteriaCampylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)n/aBrondz and Olsen, 1991
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
BacteriaPorphyromonas Endodontalis HG 181 (H 11a-e)n/aBrondz and Olsen, 1991
BacteriaPorphyromonas Endodontalis HG 182 (BN 11a-f)n/aBrondz and Olsen, 1991
BacteriaPorphyromonas Endodontalis HG 370 (ATCC 35406)n/aBrondz and Olsen, 1991
BacteriaPorphyromonas Endodontalis HG 412n/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ATCC 33574n/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ES12-Bn/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ES17-1n/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ES9-1n/aBrondz and Olsen, 1991
BacteriaPrevotella Disiens DSM 20516n/aBrondz and Olsen, 1991
BacteriaPrevotella Heparinolyticus ATCC 35895n/aBrondz and Olsen, 1991
BacteriaPrevotella Oralis ES14B-3An/aBrondz and Olsen, 1991
BacteriaPrevotella Oralis ES15-2n/aBrondz and Olsen, 1991
BacteriaPrevotella Oralis ES4-Bn/aBrondz and Olsen, 1991
BacteriaPrevotella Oris ATCC 33573n/aBrondz and Olsen, 1991
BacteriaPrevotella Oris ES14B-3An/aBrondz and Olsen, 1991
BacteriaPrevotella Oris ES9-3n/aBrondz and Olsen, 1991
BacteriaPrevotella Oris RPGn/aBrondz and Olsen, 1991
BacteriaPrevotella Veroralis ATCC 33779n/aBrondz and Olsen, 1991
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaWolinella Curva CCUG 13146 (ATCC 35224)n/aBrondz and Olsen, 1991
BacteriaWolinella Recta FDC 371 (ATCC 33238)n/aBrondz and Olsen, 1991
BacteriaWolinella Succinogenes CCUG 12550 (ATCC 29543)n/aBrondz and Olsen, 1991
FungiLentinula EdodesnanaÇağlarırmak et al., 2007
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
BacteriaBacillus Strain D13antibacterialsoil Malaysia and Tibet, China General Microbial culture center CGMCCXie et al. 2016
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacteroides Fragilis ATCC 25285n/an/a
BacteriaBacteroides Gracilis CCUG 13143 (ATCC 33236)n/an/a
BacteriaBacteroides Ureolyticus CCUG 7319 (ATCC 33387)n/an/a
BacteriaCampylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)n/an/a
BacteriaMarine Streptomycete (isolate B6007)n/an/a
BacteriaPorphyromonas Endodontalis HG 181 (H 11a-e)n/an/a
BacteriaPorphyromonas Endodontalis HG 182 (BN 11a-f)n/an/a
BacteriaPorphyromonas Endodontalis HG 370 (ATCC 35406)n/an/a
BacteriaPorphyromonas Endodontalis HG 412n/an/a
BacteriaPrevotella Buccae ATCC 33574n/an/a
BacteriaPrevotella Buccae ES12-Bn/an/a
BacteriaPrevotella Buccae ES17-1n/an/a
BacteriaPrevotella Buccae ES9-1n/an/a
BacteriaPrevotella Disiens DSM 20516n/an/a
BacteriaPrevotella Heparinolyticus ATCC 35895n/an/a
BacteriaPrevotella Oralis ES14B-3An/an/a
BacteriaPrevotella Oralis ES15-2n/an/a
BacteriaPrevotella Oralis ES4-Bn/an/a
BacteriaPrevotella Oris ATCC 33573n/an/a
BacteriaPrevotella Oris ES14B-3An/an/a
BacteriaPrevotella Oris ES9-3n/an/a
BacteriaPrevotella Oris RPGn/an/a
BacteriaPrevotella Veroralis ATCC 33779n/an/a
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaWolinella Curva CCUG 13146 (ATCC 35224)n/an/a
BacteriaWolinella Recta FDC 371 (ATCC 33238)n/an/a
BacteriaWolinella Succinogenes CCUG 12550 (ATCC 29543)n/an/a
FungiLentinula EdodesnaGC/MSNo
FungiPleurotus Sajor-cajunaGC/MSNo
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
BacteriaBacillus Strain D13LBSPME-GC-MSyes
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo


2-phenylacetaldehyde

Mass-Spectra

Compound Details

Synonymous names
Benzylcarboxaldehyde
Benzenacetaldehyde
Benzeneacetaldehyde
phenylacetaldehyde
Phenylacetoaldehyde
Benzacetaldehyde
Phenacetaldehyde
alpha-Phenylacetaldehyde
benzeneethanal
Oxophenylethane
Phenylacetic aldehyde
Phenylethanal
a-Phenylacetaldehyde
Hyacinthin
phenyl acetaldehyde
phenyl acetoaldehyde
phenyl-Acetaldehyde
alpha-Tolualdehyde
alpha-Tolyaldehyde
DTUQWGWMVIHBKE-UHFFFAOYSA-N
PHENYLACETALDEHYDE, MONOMER
2-phenylacetaldehyde
a-Tolualdehyde
a-Tolyaldehyde
alpha-Toluic aldehyde
2-Phenylethanal
Phenylacetaldehyde (natural)
2-phenyl-acetaldehyde
a-toluic aldehyde
AC1Q6QIR
AC1Q6QJB
HY1
Phenylacetaldehyde, >=90%
Acetaldehyde, phenyl-
U8J5PLW9MR
.alpha.-Tolualdehyde
AC1L1AI5
UNII-U8J5PLW9MR
KSC174S9R
.alpha.-Toluic aldehyde
ACMC-209uaw
PubChem19675
SCHEMBL18972
CTK0H4998
HMDB06236
P0119
1-Oxo-2-phenylethane
DB02178
Phenylacetaldehyde solution, technical, ~50% in diethyl phthalate
RP19376
bmse000427
C00601
ZINC895323
AK159198
BC250050
CHEMBL1233464
DTXSID3021483
Jsp001532
LS-3037
NSC406309
OR025047
OR209763
OR244402
SBB061710
ZB015022
A804962
CHEBI:16424
DSSTox_CID_1483
AJ-24176
AN-22889
ANW-43542
DSSTox_GSID_21483
SC-19014
TRA0034790
DSSTox_RID_76177
MFCD00006993
ZINC00895323
AI3-02175
DB-041686
NCIOpen2_003602
NSC 406309
NSC-406309
Phenylacetaldehyde, >=95%, FCC, FG
RTR-003630
ST24041010
ST51047695
TR-003630
Acetaldehyde, phenyl- (8CI)
AKOS000119316
I01-0480
Q-201558
FEMA No. 2974
Tox21_201582
Tox21_302945
122-78-1
F2190-0653
ETHYL, 1-OXO-2-PHENYL-
MCULE-3725701027
NCGC00249076-01
NCGC00256522-01
NCGC00259131-01
CAS-122-78-1
EINECS 204-574-5
MolPort-001-780-108
11967-EP2272517A1
11967-EP2287159A1
11967-EP2301534A1
11967-EP2305671A1
11967-EP2308848A1
11967-EP2311451A1
11967-EP2311840A1
11967-EP2316450A1
11967-EP2374783A1
11967-EP2377841A1
Phenylacetaldehyde solution, natural, 10 wt. % in ethanol, FG
D60A2590-0A65-4BA8-A05B-D8423408535C
InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H
IUPAC name2-phenylacetaldehyde
SMILESC1=CC=C(C=C1)CC=O
InchiInChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
FormulaC8H8O
PubChem ID998
Molweight120.151
LogP1.45
Atoms17
Bonds17
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Aldehydes

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Aspergillus Sp.Seifert and Kling 1982
Fungi Botrytis Sp.Kikuchi et al. 1983
Fungi Fusarium Sp.Takeuchi et al. 2012
Fungi Ganoderma ApplanatumZiegenbein et al 2010
FungiTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStenotrophomonas MaltophiliaReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaAlcaligenes FaecalisInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaArthrobacter Globiformisn/aSchulz and Dickschat, 2007
BacteriaArthrobacter NitroguajacoliusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaBacillus Spp.Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaLactococcus Sp.n/aSchulz and Dickschat, 2007
BacteriaLysobacter GummosusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaSporosarcina GinsengisoliInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaStaphylococcus Aureusn/aJia et al., 2010
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
BacteriaStenotrophomonas MaltophiliaInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
FungiTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al., 2000
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Aspergillus Sp.no
Fungi Botrytis Sp.no
Fungi Fusarium Sp.no
Fungi Ganoderma Applanatumno
FungiTuber IndicumNoneNoneYes
FungiTuber MelanosporumNoneNoneYes
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaSerratia Marcescensn/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
BacteriaAlcaligenes Faecalisn/an/a
BacteriaArthrobacter Globiformisn/an/a
BacteriaArthrobacter Nitroguajacoliusn/an/a
BacteriaBacillus Spp.n/an/a
BacteriaBurkholderia Graminis LMG 18924MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaLactococcus Sp.n/an/a
BacteriaLysobacter Gummosusn/an/a
BacteriaSporosarcina Ginsengisolin/an/a
BacteriaStaphylococcus AureusMueller Hinton brothHS-SPME/GC-MS
BacteriaStaphylococcus Xylosusn/an/a
FungiFomitopsis PinicolanaGC/MSNo
FungiGanoderma LucidumnaGC/MSNo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiSpongiporus LeucomallellusnaGC/MSNo
FungiTrametes SuaveolensnaGC/MSNo
FungiTuber Aestivumn/an/a
FungiTuber Melanosporumn/an/a


3-methylbutan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Isobutylcarbinol
isopentylalcohol
Isopentylalkohol
ISOAMYLALCOHOL
Isopentanol
Alcool isoamylique
Fuseloel
Isoamylol
Isobutyl carbinol
Isopentyl alcohol
PHTQWCKDNZKARW-UHFFFAOYSA-N
Amylowy alkohol
Fermentation amyl alcohol
Iso-amylalkohol
Isoamyl alcohol
Isoamyl alkohol
isoamyl-alcohol
Alcool amilico
Primary isoamyl alcohol
3-methylbutanoI
3-Methylbutanol
Fusel Oil
AC1Q7CHF
Iso-amyl alcohol
potato-spirit oil
ACMC-1ADLL
Huile de fusel
i-Amyl Alcohol
Isoamyl alcohol, primary
3-Methylbutanol, analytical standard
DEM9NIT1J4
3-methyl butanol
3-methyl-Butanol
3-Metil-butanolo
AC1L1L9D
AC1Q1PG0
ISOAMYL ALCOHOL, ACS
Alcool isoamylique [French]
isopentan-1-ol
UNII-DEM9NIT1J4
Alcool amilico [Italian]
Amylowy alkohol [Polish]
Iso-amylalkohol [German]
Isoamyl alcohol (natural)
KSC175S7D
1-Hydroxy-3-Methylbutane
7340AF
Isoamyl alkohol [Czech]
NATURAL ISOAMYL ALCOHOL - TECHNICAL GRADE
NSC1029
NSC7905
CTK0H5971
HMDB06007
HSDB 605
I0289
Isoamyl alcohol (primary and secondary)
NATURAL ISOAMYL ALCOHOL P & F
QSPL 002
3-methylbutane-1-ol
CHEMBL372396
DB02296
Isopentyl alcohol (8CI)
2-Methyl-4-butanol
3-methyl 1-butanol
3-Methyl-1-butanol
3-Methylbutan-1-ol
C07328
CCRIS 8806
ZINC896830
DTXSID3025469
FEMA Number 2057
Jsp001579
LP092178
LS-2837
NSC 1029
NSC-1029
NSC-7905
OR034211
OR210114
STL282718
UNII-2NK7O363Q6 component PHTQWCKDNZKARW-UHFFFAOYSA-N
ZB015111
3-Metil-butanolo [Italian]
Butanol, 3-methyl-
CHEBI:15837
DSSTox_CID_5469
3-Methyl-1-butanol, analytical standard
AN-22920
ANW-18132
DSSTox_GSID_25469
Isoamyl alcohol (3-methyl butanol)
KB-70935
3-Methyl-Butan-1-Ol
DSSTox_RID_77799
LMFA05000108
Magnesium bis(3-methylbutan-1-olate)
Methyl-3-butan-1-ol
MFCD00002934
ZINC00896830
AI3-15288
Isoamyl alcohol, >=98%, FG
RTR-003692
TR-003692
3-METHYL-1-BUTANOL, REAG
AKOS000118739
FEMA No. 2057
FT-0616032
TRA-0206228
1-Butanol, 3-methyl-
3-Methyl-1-butanol, mixture of isomers
Butan-1-ol, 3-methyl
I14-14690
Z955123582
Isoamyl alcohol, natural, >=98%, FG
Tox21_302359
WLN: Q2Y1 & 1
123-51-3
F0001-0367
3-Methyl-1-butanol, 98%
3-METHYL-BUTAN-(1)-OL
6423-06-9
MCULE-7411270401
NCGC00255329-01
CAS-123-51-3
EINECS 204-633-5
EINECS 229-179-5
3-Methyl-1-butanol, anhydrous, >=99%
3-Methyl-1-butanol, United States Pharmacopeia (USP) Reference Standard
3-Methyl-1-butanol, technical grade, 95%
3-Methylbutanol, BioReagent, for molecular biology, >=98.5%
1973-EP2281899A2
1973-EP2316937A1
3-Methyl-1-butanol, LR, >=98%
3-Methyl-1-butanol, reagent grade, 98%
MolPort-001-793-103
123-51-3 (Parent)
74374-EP2269986A1
74374-EP2308857A1
74374-EP2380568A1
3-Methyl-1-butanol, biotech. grade, >=99%
3-Methyl-1-butanol, ReagentPlus(R), >=99%
117932-EP2287147A2
117932-EP2298768A1
6423-06-9 (magnesium salt)
3-Methyl-1-butanol, ACS reagent, >=98.5%
3-Methyl-1-butanol, JIS special grade, >=98.0%
3-Methyl-1-butanol, SAJ first grade, >=96.0%
3-Methylbutanol, BioUltra, for molecular biology, >=99.0% (GC)
3-Methyl-1-butanol, p.a., 99.8%
3-Methyl-1-butanol, ACS, 98.5% min. 500ml
3-Methylbutanol, puriss. p.a., ACS reagent, >=98.5% (GC)
3-Methylbutanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.5%
InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H
IUPAC name3-methylbutan-1-ol
SMILESCC(C)CCO
InchiInChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
Formula(CH3)2CHCH2CH2OH
PubChem ID31260
Molweight88.15
LogP1.09
Atoms18
Bonds17
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols Alcohol

mVOC Specific Details

Volatilization
The Henry's Law constant for isopentanol is 1.41X10-5 atm-cu m/mol(1). Using this value for the Henry's Law constant, one can estimate that the volatilization half-life of isopentanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 2.55 days(2). Similarly, the half-life of isopentanol in a model lake 1 m deep with a 0.05 m/s current and a 0.5 m/s wind is 21 days(2). In view of isopentanol's relatively high vapor pressure, 2.37 mm Hg at 25 deg C(3) and moderate Henry's Law constant and low adsorptivity to soil, isopentanol would be expected to volatilize from dry and moist soil(SRC).
Literature: (1) Butler JAV et al; J Chem Soc 1935: 280-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 15 (1982) (3) Riddick JA et al; Organic Solvents 4th ed; pp. 221-2 NY: Wiley (1986)
Soil Adsorption
The Koc for isopentanol estimated from its water solubility, 26.7 mg/L(1), using recommended regression equations are 720(2) and 679(4). However, the chemicals used in developing these equations were mainly pesticides and their structures are not similar to isopentanol. The Koc for isopentanol estimated from molecular structure is 4(3). This should be a reasonable estimate for the Koc because it is close to the experimental value for the structurally similar chemical, 1-pentanol, 1.6(6). According to a suggested classification scheme(5), the estimated Kocs based on molecular structure suggests that isopentanol is very highly mobile in soil(SRC).
Literature: (1) Riddick JA et al; Organic Solvents 4th ed; pp. 211-2 NY: Wiley (1986) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 4 (1982) (3) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (4) Wauchope RD et al; Rev Environ Contam Toxicol 123: 1-155 (1991) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) Gerstl Z, Helling CS; J Environ Sci Health B22: 55-69 (1987)
Vapor Pressure
PressureReference
2.37 mm Hg @ 25 deg CRiddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 211
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiMuscodor Albus CZ-621rye grainsCorcuff et al., 2011
FungiMuscodor CrispansWild pineapple plant, Ananas ananassoidesMitchell et al., 2010
FungiPhoma Sp.n/aStrobel et al., 2014
FungiPhomopsis Sp.naendophyte of Odontoglossum sp.Singh et al., 2011
FungiTrichoderma Atroviriden/aCrutcher et al., 2013
FungiTrichoderma Virensn/aCrutcher et al., 2013
BacteriaArthrobacter Agilis UMCV2narhizosphere of maize plantsVelázquez-Becerra et al.,2011
FungiAspergillus Flavusn/aStotzky and Schenk, 1976
FungiBoletus Variegatusn/aStotzky and Schenk, 1976
FungiNeurospora Sitophila ATCC 46892n/aPastore et al.,1994
FungiNeurospora Sp.n/aPastore et al.,1994
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222 358RhizosphereBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Kururiensis LMG 19447n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Phenazinium LMG 2247n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaBurkholderia Sordidicola LMG 22029n/aBlom et al., 2011
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaBurkholderia Thailandensis LMG 20219n/aBlom et al., 2011
BacteriaBurkholderia Tropica LMG 22274n/aBlom et al., 2011
BacteriaBurkholderia Xenovorans LMG 21463n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaCupriavidus Necator LMG 1199n/aBlom et al., 2011
BacteriaEnterobacter AgglomeransAmherst collectionEpsky et al. 1998
BacteriaEnterobacter Cloacaen/aArnold and Senter, 1998
BacteriaEnterobacter Cloacae SM 639naubiquitary,intestinalSchoeller et al., 1997
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaEscherichia Coli ATCC15547American 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
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaHaemophilus Influenzaehumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2017
BacteriaL Isteria Monocytogenesn/aArnold and Senter, 1998
BacteriaLactobacillus Caseifermented milkGallegos et al. 2017
BacteriaLactobacillus Lactis Subsp. CremorisSpanish strain collection CECTGallegos et al. 2017
BacteriaLactobacillus Lactis Subsp. LactisSpanish strain collection CECTGallegos et al. 2017
BacteriaLactobacillus Paracasei Subsp ParacaseiSpanish strain collection CECTGallegos et al. 2017
BacteriaLegionella Pneumophilahumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaLimnobacter Thiooxidans LMG 19593n/aBlom et al., 2011
BacteriaMoraxella Catarrhalishumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaMycobacterium Bovisn/aMCNerney et al., 2013
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaPseudomonas Aeruginosan/aArnold and Senter, 1998
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaPseudomonas Perolens ATCC 10757nasterile fish muscle (Sebastes melanops)Miller et al., 1973
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSalmonella Enteritidisn/aArnold and Senter, 1998
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor ATCC 21666n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes IFO 13814n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 6445n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
BacteriaThermomonospora Fusca DSM 43792nasoilWilkins, 1996
FungiArmillaria Mellean/aMueller et al., 2013
FungiAspergillus Candiduscompost Fischer et al. 2052
FungiAspergillus Fumigatuscompost Fischer et al. 2052
FungiAspergillus Fumigatus Strain FGSC A1163Heddergott et al. 2014
FungiAspergillus Ornatusn/aMeruva et al., 2004
FungiAspergillus VersicolorSchleibinger et al.,2005
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
FungiAspergillus Vesicolorcompost Fischer et al. 2052
FungiAureobasidium Pullulans FN868849attracts waspsisolated from apples (with lepidopteran orchard pests)Davis et al., 2012
FungiCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEmericella Nidulanscompost Fischer et al. 2052
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiFusarium SpPierce et al. 1991
FungiHansenula Holstiiwhole beetles, beetle guts, loblolly pineBrand et al. 1977
FungiLaccaria Bicolorn/aMueller et al., 2013
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
FungiPaecilomyces Variotiicompost Fischer et al. 2052
FungiPaecilomyces Variotii Bainnacompost, soils, food productsSunesson et al., 1995
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPencillium ChrysogenumNoneNoneMeruva et al., 2004
FungiPenicillium Aurantiogriseumn/aBoerjesson et al., 1990
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPenicillium Chrysogenumn/aMeruva et al., 2004
FungiPenicillium Clavigerumcompost Fischer et al. 2052
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPenicillium CorymbiferumPierce et al. 1991
FungiPenicillium Crustosumcompost Fischer et al. 2052
FungiPenicillium Glabrumcompost Fischer et al. 2052
FungiPenicillium Sp.n/aBjurman et al., 1997
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
FungiPholiota Squarrosan/aMueller et al., 2013
FungiRhizopus Stolonifern/aMeruva et al., 2004
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiSaccharomyces Cerevisiae CR1control citrus black spot disease fermentation processesToffano et al. 2017
FungiScolulariopsis BrevicaulisPierce et al. 1991
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTrichoderma Viriden/aMueller et al., 2013
FungiTuber 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
FungiTuber Borchiin/aSplivallo et al., 2007
FungiTuber Excavatumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber 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
FungiVerticillium Longisporumn/aMueller et al., 2013
FungiXylaria Sp.phytotoxic on the seed germination, root elongation and seedling respiration of Am. Hypochondriacus and S. lycopersicumHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
FungiAmpelomyces Sp. F-a-3nanaNaznin et al., 2014
FungiPhoma Sp. GS8-3nanaNaznin et al., 2014
FungiGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2014
BacteriaActinomycetes Spp.Is an attractant of the Caribbean fruit fly Anastrepha suspensa. Schulz and Dickschat, 2007
BacteriaProteus Hauseri JN092591Nematicidal activitycow dungXU et al., 2015
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
BacteriaLactobacillus Rhamnosus LSL 212nanaPogačić et al., 2016
BacteriaSerratia Odorifera DSM 4582n/aWeise et al., 2014
BacteriaSerratia Proteamaculans 568n/aWeise et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudomonas Putida BP25nablack pepper rootSheoran et al., 2015
BacteriaPseudomonas Putida BP25Rpositive influence of the plant root growth and protection against soil-borne pathogensSheoran et al., 2015
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaEscherichia Colimilk of cowsHettinga et al 2010
BacteriaSerratia Proteamaculans 94naspoiled meatPopova et al., 2014
BacteriaStreptococcus Dysgalactiaen/aHettinga et al., 2008
Fungi Chalaropsis ThielaviodesCollins 1961
FungiTrichoderma VirideHung et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiMuscodor Albus CZ-621Headspace sampler/GC-MSYes
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MSYes
FungiPhoma Sp.n/aSolid phase microextraction (SPME)
FungiPhomopsis Sp.PDA mediumSPME-GC/MSYes
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS
BacteriaArthrobacter Agilis UMCV2LB mediumSPME-GC/MSNo
FungiAspergillus Flavusn/an/a
FungiBoletus Variegatusn/an/a
FungiNeurospora Sitophila ATCC 46892Malt extractHeadspace/gas chromatography
FungiNeurospora Sp.Malt extractHeadspace/gas chromatography
BacteriaBacillus Cereus B-569LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Andropogonis LMG 2129LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222 358LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBurkholderia Fungorum LMG 16225LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Kururiensis LMG 19447LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenazinium LMG 2247LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sacchari LMG 19450LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sordidicola LMG 22029MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Terricola LMG 20594LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Thailandensis LMG 20219LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Tropica LMG 22274LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Xenovorans LMG 21463LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaCupriavidus Necator LMG 1199LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEnterobacter AgglomeransTSAcapillary GCno
BacteriaEnterobacter CloacaeHS-SPME/GC-MS
BacteriaEnterobacter Cloacae SM 639AB medium + 1% citrateGC-FID,GC/MS
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaEscherichia Coli ATCC15547TS brothGC-MS Super Qno
BacteriaEscherichia Coli OP50LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaHaemophilus Influenzaeblood culture mediumSPME-GC-MSno
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaKlebsiella Pneumoniae ATCC 13883LBSPME / GCxGC-TOFMSno
BacteriaL Isteria MonocytogenesHS-SPME/GC-MS
BacteriaLactobacillus CaseiMRS agarGC-IMSyes
BacteriaLactobacillus Lactis Subsp. CremorisMRS agarGC-IMSyes
BacteriaLactobacillus Lactis Subsp. LactisMRS agarGC-IMSyes
BacteriaLactobacillus Paracasei Subsp ParacaseiMRS agarGC-IMSyes
BacteriaLegionella Pneumophilablood culture mediumSPME-GC-MSno
BacteriaLimnobacter Thiooxidans LMG 19593LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaMoraxella Catarrhalisblood culture mediumSPME-GC-MSno
BacteriaMycobacterium BovisLoewenstein-Jensen mediaHeadspace analyze / SIFT-MS and TD-GC-MS.
BacteriaPandoraea Norimbergensis LMG 18379MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas AeruginosaHS-SPME/GC-MS
BacteriaPseudomonas ChlororaphisLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Fluorescens WCS 417rLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Perolens ATCC 10757Trypticase soil agar (BBL)GC/MS
BacteriaPseudomonas Putida ISOfLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSalmonella EnteritidisHS-SPME/GC-MS
BacteriaSerratia Entomophilia A1MO2LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans 42Mn/an/a
BacteriaSerratia Proteamaculans B5aLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStaphylococcus Sciuri869 liquid mediumSPME-GC/MS
BacteriaStenotrophomonas Rhizophilla Ep10-p69LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStreptomyces Albidoflavus AMI 246n/an/a
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/an/a
BacteriaStreptomyces Antibioticus CBS 659.68n/an/a
BacteriaStreptomyces Antibioticus ETH 22014n/an/a
BacteriaStreptomyces Aureofaciens ETH 13387n/an/a
BacteriaStreptomyces Aureofaciens ETH 28832n/an/a
BacteriaStreptomyces Coelicolor ATCC 21666n/an/a
BacteriaStreptomyces Coelicolor DSM 40233n/an/a
BacteriaStreptomyces Diastatochromogenes ETH 18822n/an/a
BacteriaStreptomyces Diastatochromogenes IFO 13814n/an/a
BacteriaStreptomyces Griseus ATCC 23345n/an/a
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hirsutus ETH 1666n/an/a
BacteriaStreptomyces Hygroscopicus ATCC 27438n/an/a
BacteriaStreptomyces Hygroscopicus IFO 13255n/an/a
BacteriaStreptomyces Murinus DSM 40091n/an/a
BacteriaStreptomyces Murinus NRRL 8171n/an/a
BacteriaStreptomyces Olivaceus ETH 6445n/an/a
BacteriaStreptomyces Olivaceus ETH 7437n/an/a
BacteriaStreptomyces Rishiriensis AMI 224n/an/a
BacteriaStreptomyces Spp. AMI 240n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
BacteriaThermomonospora Fusca DSM 43792Nutrient agar CM3GC/MS
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiAspergillus Candidusyest extract sucroseTenax/GC-MSno
FungiAspergillus Fumigatusyest extract sucroseTenax/GC-MSno
FungiAspergillus Fumigatus Strain FGSC A1163Brian`s broth, AMM, RPMI 1658SPME / GC-MS
FungiAspergillus OrnatusPotato dextrose agarClosedloop stripping analysis and GC/TOF-MS.
FungiAspergillus Versicoloringrain wallpaperGC/MS-SIMYes
FungiAspergillus Versicolor TiraboschiDG18GC/MS
FungiAspergillus Vesicoloryest extract sucroseTenax/GC-MSno
FungiAureobasidium Pullulans FN868849Sabouraud Dextrose AgarGC/FIDYes
FungiCandida Shehataeyeast malt agarSPME, GC-MSyes
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEmericella Nidulansyest extract sucroseTenax/GC-MSno
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiFusarium SpGC-FIDyes
FungiHansenula HolstiiPYGGC-MSno
FungiLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
FungiPaecilomyces Variotiiyest extract sucroseTenax/GC-MSno
FungiPaecilomyces Variotii BainDG18,MEAGC/MS
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPencillium ChrysogenumPotato dextrose agarClosedloop stripping analysis and GC/TOF-MS.Yes
FungiPenicillium Aurantiogriseumn/an/a
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPenicillium ChrysogenumPotato dextrose agarClosedloop stripping analysis and GC/TOF-MS.
FungiPenicillium Clavigerumyest extract sucroseTenax/GC-MSno
FungiPenicillium Commune PittDG18,MEAGC/MS
FungiPenicillium CorymbiferumGC-FIDyes
FungiPenicillium Crustosumyest extract sucroseTenax/GC-MSno
FungiPenicillium Glabrumyest extract sucroseTenax/GC-MSno
FungiPenicillium Sp.n/an/a
FungiPhialophora Fastigiata ConantDG18GC/MS
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiRhizopus StoloniferPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiSaccharomyces Cerevisiae CR1YEPDAGC/MSno
FungiScolulariopsis BrevicaulisGC-FIDyes
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrichodema PseudokoningiiMalt extract/Low mediumGC/MS
FungiTrichodema VirideLow mediumGC/MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Borchiin/an/a
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
FungiAmpelomyces Sp. F-a-3naSPME-GC/MSNo
FungiPhoma Sp. GS8-3naSPME-GC/MSNo
FungiGeotrichum Candidummedium 863SPME-GC-MSyes
BacteriaActinomycetes Spp.n/an/a
BacteriaProteus Hauseri JN092591LB liquidSPME-GC/MS
BacteriaBacillus Amyloliquefaciens UCMB5113naGC/MSNo
BacteriaLactobacillus Rhamnosus LSL 212curd-based broth mediumGC/MSYes
BacteriaSerratia Odorifera DSM 4582NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans 568NBIIHeadspace trapping/ GC-MS
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudomonas Putida BP25Luria Bertani AgarHeadspace GC/MSNo
BacteriaPseudomonas Putida BP25RTSBPropak Q adsorbent trap/GC-MS
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno
BacteriaClostridium Sp.n/an/a
BacteriaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS
BacteriaEscherichia ColiGCMS DSQno
BacteriaSerratia Proteamaculans 94LB mediumSPME-GC/MSNo
BacteriaStreptococcus DysgalactiaeMilkHS-SPME/GC-MS
Fungi Chalaropsis Thielaviodesno
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes


2-methylpropan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Isopropylcarbinol
isobutylalcohol
Isobutylalkohol
Alcool isobutylique
Isobutanol
1-Hydroxymethylpropane
Fermentation butyl alcohol
Isobutanol, Spectrophotometric Grade
Isobutyl alcohol|
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
ISOBUTYL ALCOHOL
NATURAL ISOBUTYL ALCOHOL
2-methylpropanoI
2-Methylpropanol
Butanol-iso
IBl
iso butanol
iso-butanol
Isobutanol or isobutyl alcohol
i-Butanol
Isobutyl Alcohol Reagent ACS
2-Methylpropyl alcohol
5OZ
AC1L1MSV
AC1Q1PQD
Iso-butyl alcohol
i-Butyl alcohol
Isobutylalkohol [Czech]
2-Methyl propanol
2-methyl-propanol
Isobutanol, HPLC Grade
Alcool isobutylique [French]
2-Methylpropanol-1
iso-C4H9OH
Isobutyl alcohol (natural)
HSDB 49
Isobutyl Alcohol (Fragrance Grade)
KSC377G2F
UNII-WB09NY83YA component ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
2-methyl-l-propanol
ACMC-209pff
NSC5708
UN1212
56F9Z98TEM
CTK2H7322
HMDB06006
I0094
Z1849
2-Methyl-1-propanol
2-Methylpropan-1-ol
ACT03408
BIDD:ER0628
CHEMBL269630
Methyl-2 propanol-1
RL05045
2-methyl-1-propanyl alcohol
C14710
CCRIS 2300
LTBB002055
RCRA waste number U140
UNII-56F9Z98TEM
DTXSID0021759
FEMA Number 2179
LS-1756
NSC 5708
NSC-5708
OR000149
OR250242
OR328314
Propanol, 2-methyl-
UN 1212
WLN: Q1Y1&1
2-Methyl-1-propanol, analytical standard
CHEBI:46645
DSSTox_CID_1759
PROPOXY, 2-METHYL-
ZINC1687155
2-methyl-propan-1-ol
AN-42121
ANW-37225
CJ-27908
DSSTox_GSID_21759
KB-25207
TRA0023784
DSSTox_RID_76310
LMFA05000100
MFCD00004740
ZINC01687155
AI3-01777
RTR-025160
TR-025160
AKOS000118740
J-509912
RCRA waste no. U140
1-Propanol, 2-methyl-
BRN 1730878
FEMA No. 2179
FT-0627343
78-83-1
I14-19788
Z955123524
Tox21_201214
Alcohols, C8-13-iso-
F0001-2058
Isobutyl alcohol, ACS reagent, >=99.0%
2-Methyl-1-propanol, 99%
CAS-78-83-1
Isobutyl alcohol, >=99%, FCC, FG
MCULE-6294327194
NCGC00091851-01
NCGC00091851-02
NCGC00258766-01
2-Methyl-1-propanol, United States Pharmacopeia (USP) Reference Standard
EINECS 201-148-0
EINECS 273-552-5
68989-27-5
821-EP2269986A1
821-EP2274983A1
821-EP2284157A1
821-EP2287152A2
821-EP2305825A1
821-EP2308857A1
821-EP2380568A1
Isobutyl alcohol, natural, >=99%, FCC, FG
Isobutanol or isobutyl alcohol [UN1212] [Flammable liquid]
2-Methyl-1-propanol, 99.5%
2-Methyl-1-propanol, LR, >=99%
MolPort-001-785-833
2-Methyl-1-propanol, AR, 99%
2-Methyl-1-propanol, ACS spectrophotometric grade, >=99.0%
28287-EP2270012A1
28287-EP2270013A1
28287-EP2272849A1
28287-EP2275423A1
28287-EP2280005A1
28287-EP2289509A2
28287-EP2289884A1
28287-EP2289892A1
28287-EP2292576A2
28287-EP2292613A1
28287-EP2295424A1
28287-EP2298313A1
28287-EP2298751A2
28287-EP2301919A1
28287-EP2305033A1
28287-EP2305254A1
28287-EP2305625A1
28287-EP2305647A1
28287-EP2305681A1
28287-EP2305825A1
28287-EP2308849A1
28287-EP2308850A1
28287-EP2308864A1
28287-EP2311801A1
28287-EP2311802A1
28287-EP2311803A1
28287-EP2311821A1
28287-EP2311838A1
28287-EP2314577A1
28287-EP2371814A1
28287-EP2374780A1
28287-EP2374781A1
28287-EP2377844A2
45218-EP2292616A1
45218-EP2311821A1
74956-EP2275411A2
74956-EP2275414A1
74956-EP2281821A1
74956-EP2298763A1
74956-EP2305254A1
74956-EP2305667A2
74956-EP2308838A1
74956-EP2374780A1
74956-EP2374781A1
2-Methyl-1-propanol, anhydrous, 99.5%
Isobutanol or isobutyl alcohol [UN1212] [Flammable liquid]
13259-29-5 (hydrochloride salt)
3453-79-0 (aluminum salt)
2-Methyl-1-propanol, ACS reagent, >=99.0%
2-Methyl-1-propanol, JIS special grade, >=99.0%
2-Methyl-1-propanol, for HPLC, 99.5%
2-Methyl-1-propanol, SAJ first grade, >=99.0%
4-01-00-01588 (Beilstein Handbook Reference)
Isobutanol, ACS, 99.0% min. 500ml
2-Methyl-1-propanol, reag. ISO, 99%, UV HPLC spectroscopic
7425-80-1 (titanium(+4) salt)
2-Methyl-1-propanol, BioUltra, for molecular biology, >=99.5% (GC)
2-Methyl-1-propanol, p.a., ACS reagent, 99.0%
2-Methyl-1-propanol, puriss. p.a., ACS reagent, >=99.5% (GC)
InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H
2-Methyl-1-propanol, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99% (GC)
IUPAC name2-methylpropan-1-ol
SMILESCC(C)CO
InchiInChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
Formula(CH3)2CHCH2OH
PubChem ID6560
Molweight74.123
LogP0.73
Atoms15
Bonds14
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiMuscodor CrispansWild pineapple plant, Ananas ananassoidesMitchell et al., 2010
FungiPhoma Sp.n/aStrobel et al., 2014
FungiPhomopsis Sp.naendophyte of Odontoglossum sp.Singh et al., 2011
FungiPenicillium Glabrumcompost Fischer et al. 2054
BacteriaEnterobacter Cloacae SM 639naubiquitary,intestinalSchoeller et al., 1997
BacteriaMycobacterium Bovisn/aMCNerney et al., 2014
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor ATCC 21666n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes IFO 13814n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 6445n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
BacteriaThermoactinomyces Vulgaris DSM 43016nasoilWilkins, 1996
BacteriaThermomonospora Fusca DSM 43792nasoilWilkins, 1996
FungiAspergillus Candiduscompost Fischer et al. 2054
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
FungiCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
FungiGeotrichium CandidumSchnürer et al. 1999
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
FungiPaecilomyces Variotiicompost Fischer et al. 2054
FungiPaecilomyces Variotii Bainnacompost, soils, food productsSunesson et al., 1995
FungiPenicillium Aurantiogriseumn/aBoerjesson et al., 1990
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPenicillium RoquefortiSchnürer et al. 1999
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizoctonia Solani AG2-2 IIIBcollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTuber Aestivumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Borchiin/aProf. MattiaProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiXylaria Sp.phytotoxic on the seed germination, root elongation and seedling respiration of Am. Hypochondriacus and S. lycopersicumHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
FungiGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2012
FungiAmpelomyces Sp. F-a-3nanaNaznin et al., 2014
FungiPhoma Sp. GS8-3nanaNaznin et al., 2014
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
BacteriaLeuconostoc Lactis CIRM1451nacow cheesePogačić et al., 2016
FungiAspergillus Fumigatuscompost Fischer et al. 2054
FungiEmericella Nidulanscompost Fischer et al. 2054
FungiPenicillium Brevicompactumcompost Fischer et al. 2054
FungiPenicillium Clavigerumcompost Fischer et al. 2054
FungiPenicillium Crustosumcompost Fischer et al. 2054
FungiPenicillium Cyclopiumcompost Fischer et al. 2054
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
FungiAlternaria Alternata(Fr.)Keissler (DSMZ 62006) Coculture With Fusarium Oxysporum F. Aechmeae(Fr.)Schltdl. (DSMZ 62297)DSMZWeikl et al. 2016
FungiBoletus VariegatusInhibited growth and sporulation of Aspergillus niger.Stotzky and Schenk, 1976
Fungi Chalaropsis ThielaviodesCollins 1960
FungiFomes Sp.Inhibited growth and sporulation of Aspergillus niger.Stotzky and Schenk, 1976
FungiSaccharomyces CerevisiaeInhibited growth and sporulation of Aspergillus niger.Stotzky and Schenk, 1976
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MSYes
FungiPhoma Sp.n/aSolid phase microextraction (SPME)
FungiPhomopsis Sp.PDA mediumSPME-GC/MSYes
FungiPenicillium Glabrumyest extract sucroseTenax/GC-MSno
BacteriaEnterobacter Cloacae SM 639AB medium + 1% citrateGC-FID,GC/MS
BacteriaMycobacterium BovisLoewenstein-Jensen mediaHeadspace analyze / SIFT-MS and TD-GC-MS.
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaStreptomyces Albidoflavus AMI 246Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Antibioticus CBS 659.68Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Antibioticus ETH 22014Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Aureofaciens ETH 13387Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Aureofaciens ETH 28832Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Coelicolor ATCC 21666Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Coelicolor DSM 40233Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Diastatochromogenes ETH 18822Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Diastatochromogenes IFO 13814Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus ATCC 23345Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus IFO 13849Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hirsutus ETH 1666Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Murinus NRRL 8171Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Olivaceus ETH 6445Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Olivaceus ETH 7437Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Rishiriensis AMI 224Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Thermoviolaceus CBS 111.62Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaThermoactinomyces Vulgaris DSM 43016Nutrient agar CM3GC/MS
BacteriaThermomonospora Fusca DSM 43792Nutrient agar CM3GC/MS
FungiAspergillus Candidusyest extract sucroseTenax/GC-MSno
FungiAspergillus Versicolor TiraboschiDG18GC/MS
FungiCandida Shehataeyeast malt agarSPME, GC-MSyes
FungiGeotrichium Candidummalt extract agar with 0.5-1.0% acetic acid,Aspergillus flavus and parasiticus agar (AFPA),dichloran rose bengal yeast extract sucrose agar (DRYES)TenaxGC,Chromosorb,HS-SPME, GC-MSno
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
FungiPaecilomyces Variotiiyest extract sucroseTenax/GC-MSno
FungiPaecilomyces Variotii BainDG18,MEAGC/MS
FungiPenicillium Aurantiogriseumn/an/a
FungiPenicillium Commune PittDG18GC/MS
FungiPenicillium Roquefortimalt extract agar with 0.5-1.0% acetic acidTenaxGC,Chromosorb,HS-SPME, GC-MSno
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizoctonia Solani AG2-2 IIIBPotato Dextrose Agar1Tenax TA / TDGC-MSyes
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTrichodema PseudokoningiiMalt extract/Low mediumGC/MS
FungiTrichodema VirideLow mediumGC/MS
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
FungiGeotrichum Candidummedium 863SPME-GC-MSyes
FungiAmpelomyces Sp. F-a-3naSPME-GC/MSNo
FungiPhoma Sp. GS8-3naSPME-GC/MSNo
BacteriaActinomycetes Spp.n/an/a
BacteriaLeuconostoc Lactis CIRM1451curd-based broth mediumGC/MSYes
FungiAspergillus Fumigatusyest extract sucroseTenax/GC-MSno
FungiEmericella Nidulansyest extract sucroseTenax/GC-MSno
FungiPenicillium Brevicompactumyest extract sucroseTenax/GC-MSno
FungiPenicillium Clavigerumyest extract sucroseTenax/GC-MSno
FungiPenicillium Crustosumyest extract sucroseTenax/GC-MSno
FungiPenicillium Cyclopiumyest extract sucroseTenax/GC-MSno
BacteriaClostridium Sp.n/an/a
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
FungiAlternaria Alternata(Fr.)Keissler (DSMZ 62006) Coculture With Fusarium Oxysporum F. Aechmeae(Fr.)Schltdl. (DSMZ 62297)malt extract agarSBSE-GC-MSno
FungiBoletus Variegatusn/an/a
Fungi Chalaropsis Thielaviodesno
FungiFomes Sp.n/an/a
FungiSaccharomyces Cerevisiaen/an/a
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno


Compound Details

Synonymous names
Capronaldehyde
Caproaldehyde
Hexanaldehyde
Hexylaldehyde
Kapronaldehyd
Hexaldehyde
JARKCYVAAOWBJS-UHFFFAOYSA-N
n-Caproylaldehyde
Caproic aldehyde
HEXANAL
Hexoic aldehyde
n-Caproaldehyde
n-Capronaldehyde
n-Hexylaldehyde
Hexyl aldehyde
n-Hexaldehyde
Caproaldehyde, Hexyl aldehyde
Hexanal, analytical standard
n-Caproic aldehyde
n-Hexanal
AC1Q2VPQ
1-hexanone
6-OXOHEXYL
Aldehyde C6
C6 aldehyde
1-Hexanal
Kapronaldehyd [Czech]
AC1L1LZ0
9DC2K31JJQ
ACMC-1BFR4
Aldehydes, C6
C6H12O
Hexanal (natural)
PubChem3077
Aldehyde C-6
E-2-hexanal
KSC353M9N
7134AH
hexan-1-al
n-C5H11CHO
NSC2596
SCHEMBL22263
UN1207
UNII-9DC2K31JJQ
CTK2F3696
Hexanal, 98%
HMDB05994
HSDB 560
WLN: VH5
CHEMBL280331
NE10466
RP18712
CCRIS 3219
n-HEXALDEHYDE, 98%
DTXSID2021604
FEMA Number 2557
LP094954
LP104070
LS-2339
NSC 2596
NSC-2596
OR012182
STL280331
UN 1207
A835388
CHEBI:88528
DSSTox_CID_1604
ZINC1641021
AN-23753
ANW-35172
CJ-05867
CJ-26448
DSSTox_GSID_21604
EBD3061058
SC-06151
BDBM50028824
DSSTox_RID_76231
LMFA06000109
MFCD00007027
ZINC01641021
AI3-15364
DB-054893
RTR-022440
TR-022440
AKOS009156478
J-660017
S14-1025
BRN 0506198
FEMA No. 2557
FT-0631290
FT-0669191
TRA-0203532
66-25-1
EN300-33498
Hexanal, natural, >=90%, FG
Hexanal, natural, >=95%, FG
Tox21_201933
Tox21_303342
CAS-66-25-1
Hexanal, >=97%, FCC, FG
Hexaldehyde [UN1207] [Flammable liquid]
NCGC00249137-01
NCGC00257270-01
NCGC00259482-01
EINECS 200-624-5
EC 200-624-5
Hexaldehyde [UN1207] [Flammable liquid]
MolPort-001-769-760
4-01-00-03296 (Beilstein Handbook Reference)
IUPAC namehexanal
SMILESCCCCCC=O
InchiInChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
FormulaC6H12O
PubChem ID6184
Molweight100.161
LogP1.65
Atoms19
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

mVOC Specific Details

Volatilization
The Henry's Law constant for hexaldehyde is 2.13X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that hexaldehyde 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 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)(2) is estimated as 5 days(SRC). Hexaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hexaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 11.3 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of hexaldehyde is estimated as 50(SRC), using a log Kow of 1.78(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that hexaldehyde is expected to have 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. 4.1. Nov, 2012. Available from, as of May 18, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
11.3 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989., p. 439
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
Fungi Fusarium CulmorumSavel’eva et al 2019
Fungi Fusarium FujikuroiBrock et al. 2013
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
Fungi Fusarium SolaniTakeuchi et al. 2012
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTrichoderma VirideHung et al., 2013
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber BorchiiAroma active compound in Tuber himalayense, Tuber indicum and Tuber sinensenaSplivallo and Ebeler 2015
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Mesentericumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
Fungi Fusarium Culmorumno
Fungi Fusarium Fujikuroino
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
Fungi Fusarium Solanino
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiTrichodema VirideMalt extractGC/MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


Furan-2-carbaldehyde

Mass-Spectra

Compound Details

Synonymous names
Furancarboxaldehyde
Furfurylaldehyde
Furfuraldehyde
furfuraldehydl
Furaldehydes
Furancarbonal
alpha-Furfuraldehyde
Furaldehyde
Pyroligneous vinegar
FURFURAL
Furfurale
Furfurol
Furfurole
HYBBIBNJHNGZAN-UHFFFAOYSA-N
Pyroligneous acids
Pyromucic aldehyde
Quakeral
2-Furancarboxaldehyde
2-Furylcarboxaldehyde
Fufural
Furale
Furole
Pyroligneous acid extract
2-furancarbaldehyde
2-Furankarbaldehyd
Fural
Furol
Furyl-methanal
2-Furfuraldehyde
alpha-Furole
Furfural, analytical reference material
Qo furfural
WOOD VINEGAR
2-Formylofuran
2-Furanaldehyde
2-Furancarbonal
2-Furylaldehyde
2-Furylmethanal
Artificial ant oil
2-Formylfuran
2-Furaldehyde
2-furaldehydl
2-furan-carboxaldehyde
AC1Q6PVV
Bran oil
Fuf ural
Furan-2-carboxaldehyde
furan-2-carboxaldehydl
Wood Tar
2-Furfural
furan-2 carbaldehyde
furan-2-carbaldehyde
2-furanal
2-FURANCARBOXALDEHYDE, ACS
Artificial oil of ants
2-Furil-metanale
2-Furyl-methanal
AC1L1OL7
Ant Oil, artificial
furan-2-aldehyde
Furfurale [Italian]
2-Formyl furan
DJ1HGI319P
EBD294
Furfural (natural)
KSC214C0J
UNII-N4G9GAT76C component HYBBIBNJHNGZAN-UHFFFAOYSA-N
.alpha.-Furole
LS-28
NSC8841
UN1199
UNII-DJ1HGI319P
2-Furankarbaldehyd [Czech]
CTK1B4104
F0073
Furfural, 99%
HSDB 542
QSPL 006
QSPL 102
U1199
2-Formylofuran [Polish]
AM81812
BIDD:ER0698
CHEMBL189362
RL06103
STR00358
C14279
CCRIS 1044
DSSTox_CID_647
Rcra waste number U125
WLN: T5OJ BVH
DTXSID1020647
HE000135
NSC 8841
NSC-8841
SBB004386
STL283124
2-Furil-metanale [Italian]
A845786
ACMC-20978u
CHEBI:34768
Nci-C56177
ZINC3861345
ANW-13660
BP-31002
DSSTox_GSID_20647
KB-24259
SC-18048
TRA0077688
Caswell No. 466
Caswell No. 904
DSSTox_RID_75709
MFCD00003229
ZINC03861345
AI3-04466
DB-003668
Furfural, ACS reagent, 99%
LS-162370
RTC-069695
ST50213385
AKOS000118907
EPA Pesticide Chemical Code 043301
EPA Pesticide Chemical Code 067206
I14-0911
RCRA waste no. U125
BRN 0105755
FEMA No. 2489
FEMA No. 2967
FEMA No. 2968
FT-0627134
98-01-1
I14-22069
Tox21_111114
Tox21_202191
Tox21_300170
F1294-0048
Furfural, >=98%, FCC, FG
Furfural, for synthesis, 98.0%
CAS-98-01-1
Furaldehydes [UN1199] [Poison]
Furfural, SAJ first grade, >=99.0%
MCULE-5757882837
NCGC00091328-01
NCGC00091328-02
NCGC00091328-03
NCGC00091328-04
NCGC00253954-01
NCGC00259740-01
EINECS 202-627-7
EINECS 232-450-0
39276-09-0
Furfural, natural, >=98%, FCC, FG
2-Furaldehyde, 98% 250g
Furaldehydes [UN1199] [Poison]
MolPort-000-871-210
72277-EP2277848A1
72277-EP2308867A2
72277-EP2308870A2
5-17-09-00292 (Beilstein Handbook Reference)
InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4
IUPAC namefuran-2-carbaldehyde
SMILESC1=COC(=C1)C=O
InchiInChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
FormulaC5H4O2
PubChem ID7362
Molweight96.085
LogP0.75
Atoms11
Bonds11
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationFuran Aldehydes Aldehyde furans ethers heterocyclic compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for furfural is estimated as 3.8X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 2.21 mm Hg(1), and water solubility, 7.41X10+4 mg/L(2). This Henry's Law constant indicates that furfural 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 9.6 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)(3) is estimated as 73 days(SRC). Furfural's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of furfural from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 140 (2003) (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
The Koc of furfural is estimated as 40(SRC), using a log Kow of 0.41(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that furfural 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. 11 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.21 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaBurkholderia Sordidicola LMG 22029n/aBlom et al., 2011
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaBurkholderia Thailandensis LMG 20219n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaCupriavidus Necator LMG 1199n/aBlom et al., 2011
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaPseudomonas Aeruginosa PUPa3n/aBlom et al., 2011
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
FungiFusarium Culmorum PVnasandy dune soil, NetherlandsSchmidt et al., 2016
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
Fungi Kikuchi et al. 1983
FungiCeratocystis Sp.Probably an active stimulator of germinatinon of uredospores of Puccinia graminis.Stotzky and Schenk, 1976
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiPuccinia Graminis Var. TriticiProbably an active stimulator of germinatinon of uredospores of Puccinia graminis.Stotzky and Schenk, 1976
FungiThielaviopsis BasicolaProbably an active stimulator of germinatinon of uredospores of Puccinia graminis.Stotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Cereus B-569MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Andropogonis LMG 2129MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sacchari LMG 19450MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sordidicola LMG 22029AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Terricola LMG 20594MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Thailandensis LMG 20219AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaLB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCupriavidus Necator LMG 1199MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli OP50MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPandoraea Norimbergensis LMG 18379MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Aeruginosa PUPa3MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas ChlororaphisMS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida ISOfMSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Entomophilia A1MO2MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aMSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStenotrophomonas Rhizophilla Ep10-p69MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
FungiFusarium Culmorum PVwater agar supplied with artificial root exudatesGC/MS-Q-TOFNo
FungiTuber Aestivumn/an/a
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
Fungi no
FungiCeratocystis Sp.n/an/a
FungiFomitopsis PinicolanaGC/MSNo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiPuccinia Graminis Var. Triticin/an/a
FungiThielaviopsis Basicolan/an/a


1-phenylethanone

Mass-Spectra

Compound Details

Synonymous names
methylphenylketone
phenylmethylketone
Benzoylmethide
Phenylethanone
ACETOPHENONE
Acetylbenzene
Acetylbenzol
acetylphenyl
Acetofenon
Acetophenon
Acetophenone;Hypnone
ACETOPHE
KWOLFJPFCHCOCG-UHFFFAOYSA-N
Acetophenone, analytical standard
Benzoyl methide
Hypnone
Dymex
1-Phenylethanone
Methyl phenyl ketone
methyl-phenyl ketone
Phenyl methyl ketone
AC0
AC1Q1JXH
1-phenyl-ethanone
C8H8O
Ethanone,1-phenyl
Ketone, methyl phenyl
SCHEMBL737
4-acetyl-benzene
AC1L1OP7
Acetofenon [Czech]
Benzene, acetyl-
K773
KSC448E4P
ARONIS25343
Ketone, methyl phenyl-
NSC7635
A0061
Acetophenone, TraceCERT(R), certified reference material
c0117
HSDB 969
RK493WHV10
WLN: 1VR
1-Phenyl-1-ethanone
1-phenylethan-1-one
ACMC-209sb9
CHEMBL274467
DB04619
RP19373
bmse000286
C07113
CCRIS 1341
RCRA waste number U004
UNII-RK493WHV10
ZINC896628
AK110129
BC206207
DTXSID6021828
Ethanone, 1-phenyl-
FEMA Number 2009
LS-2538
NSC 7635
NSC-7635
OR000437
OR250279
OR275196
OR382463
OR382464
SBB040241
SCHEMBL8170205
USAF EK-496
ZB015099
Acetophenone, >=98%, FG
CHEBI:27632
DSSTox_CID_1828
AJ-24240
AN-24497
ANW-40963
DSSTox_GSID_21828
SC-18041
SC-32943
SCHEMBL13341485
ST2406627
BDBM50236986
DSSTox_RID_76353
MFCD00008724
ZINC00896628
AI3-00575
KB-160359
RTR-025760
ST45054137
Acetophenone, ReagentPlus(R), 99%
AKOS000119011
I01-6127
J-519533
RCRA waste no. U004
Z57127548
4CH-018671
Acetophenone, natural, 98%, FG
FEMA No. 2009
FT-0631709
FT-0694812
98-86-2
Acetophenone, 99% 500ml
Tox21_202422
Tox21_300343
F0001-2322
CAS-98-86-2
ETHYL, 2-OXO-2-PHENYL-
Acetophenone, >=98.0% (GC)
MCULE-4710225344
NCGC00248000-01
NCGC00248000-02
NCGC00254370-01
NCGC00259971-01
EINECS 202-708-7
624-EP2270006A1
624-EP2272835A1
624-EP2272844A1
624-EP2275411A2
624-EP2275418A1
624-EP2275427A1
624-EP2284165A1
624-EP2301923A1
624-EP2301983A1
624-EP2305672A1
624-EP2305682A1
624-EP2308848A1
624-EP2308851A1
624-EP2308857A1
624-EP2308865A1
624-EP2308869A1
624-EP2308879A1
624-EP2311846A1
624-EP2314295A1
624-EP2314558A1
624-EP2314583A1
624-EP2371831A1
MolPort-000-871-218
36678-EP2308851A1
36678-EP2311801A1
36678-EP2311802A1
36678-EP2311803A1
36678-EP2371814A1
37407-EP2311802A1
37407-EP2311803A1
Acetophenone, puriss. p.a., >=99.0% (GC)
InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H
IUPAC name1-phenylethanone
SMILESCC(=O)C1=CC=CC=C1
InchiInChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
FormulaC8H8O
PubChem ID7410
Molweight120.151
LogP1.53
Atoms17
Bonds17
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Ketones

mVOC Specific Details

Volatilization
The Henry's Law constant for acetophenone was measured as 1.04X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that acetophenone 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 61 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 32 days(SRC). Acetophenone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetophenone is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.397 mm Hg(3).
Literature: (1) Betterton EA et al; Atmos Environ 25A: 1473-77 (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) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of acetophenone was measured as 10, using an agricultural soil obtained from Northeastern China(1). According to a classification scheme(2), this Koc value suggests that acetophenone is expected to have very high mobility in soil(SRC).
Literature: (1) Ding Y, Wang L; Toxicol Environ Chem 78: 1-9 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #The experimental and estimated log Koc for acetophenone in several soils and sediments ranged from 1.34-2.43(1-6,8). These values are indicative of medium to high mobility in soil and low adsorption to sediments(7).
Literature: (1) Bahnick DA, Doucette WJ; Chemosphere 17: 1703-15 (1988) (2) Sabljic A; Enviorn Sci Technol 21: 358-66 (1987) (3) Banwart WL et al; J Environ Sci Health B15: 165-79 (1980) (4) Hodson J, Williams NA; Chemosphere 17: 67-77 (1988) (5) Gerstl Z, Mingelgrin U; J Environ Sci Health B19: 297-312 (1984) (6) Khan A et al; Soil Sci 128: 297-302 (1979) (7) Swann RL et al; Res Rev 85: 17-28 (1983) (8) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986)
Vapor Pressure
PressureReference
0.397 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
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaArthrobacter Nicotianae JQ071518Nematicidal activitycow dungXU et al., 2015
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaProvidencia Rettgeri YMF3·00150nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
BacteriaPseudomonas Chlororaphis R47narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Veronii R02narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Vranovensis R01narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaStenotrophomonas MaltophiliaclinicPreti., 2009
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Fungi Aspergillus ClavatusSeifert and Kling 1982
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
Fungi Mortierella IsabellinaBengtsson et al. 1991
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al., 2000
Fungi Verticillium BulbillosumBengtsson et al. 1992
FungiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber BorchiiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStenotrophomonas MaltophiliaReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
FungiCladosporium CladosporiodesHedlund et al 1995
FungiCladosporium HerbarumHedlund et al 1995
FungiPenicillium SpinulosumHedlund et al 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaArthrobacter Nicotianae JQ071518LB liquidSPME-GC/MS
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaProvidencia Rettgeri YMF3·00150LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaPseudomonas Chlororaphis R47LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaPseudomonas Veronii R02LB mediumGC/MSYes
BacteriaPseudomonas Vranovensis R01LB mediumGC/MSYes
BacteriaStenotrophomonas MaltophiliaBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
Fungi Aspergillus Clavatusno
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi Mortierella Isabellinano
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiTrametes SuaveolensnaGC/MSNo
Fungi Verticillium Bulbillosumno
FungiNoneNoneYes
FungiTuber BorchiiNoneNoneYes
FungiTuber MelanosporumNoneNoneYes
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaSerratia Marcescensn/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
FungiCladosporium CladosporiodesGC-MSno
FungiCladosporium HerbarumGC-MSno
FungiPenicillium SpinulosumGC-MSno


2-ethylhexan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Ethylhexanol
YIWUKEYIRIRTPP-UHFFFAOYSA-N
2-ethylhexylalcohol
2 Ethylhexanol
2-Aethylhexanol
2-Ethylhexanol
AC1L1PEC
2-Ethylhexyl alcohol
Exxal 8N
2-ETHYL HEXANOL
2-ethyl-hexanol
AC1Q2V9L
AC1Q7BK8
2-ethyl hexyl alcohol
Alcohol, 2-ethylhexyl
KSC175S7B
L260
ACMC-1B65F
ACMC-20msz8
CHEMBL31637
NSC9300
SCHEMBL16324
CTK0H5970
E0122
Ethylhexanol, 2-
2-Aethylhexanol [German]
LS-380
2-ethyl 1-hexanol
2-ETHYL-1-HEXANOL
2-Ethylhexan-1-ol
C02498
CCRIS 2292
DSSTox_CID_605
HMS2268N10
HSDB 1118
AK114196
DTXSID5020605
LP121394
NSC 9300
NSC-9300
OR025415
SBB059906
STL453673
CHEBI:16011
2-Ethyl-1-hexanol, analytical standard
ANW-15107
DSSTox_GSID_20605
TRA0052020
xi-2-Ethyl-1-hexanol
2-Ethyl-hexan-1-ol
DSSTox_RID_75686
LMFA05000703
MFCD00004746
AI3-00940
KB-170355
RTR-001032
ST24040552
ST51046173
TR-001032
AKOS000120105
AKOS016843836
W-109057
BRN 1719280
FEMA No. 3151
FT-0612231
FT-0627437
MLS002415694
SMR000112222
1-Hexanol, 2-ethyl-
I14-17807
Tox21_202071
Tox21_300019
WLN: Q1Y4 & 2
104-76-7
3B1-005666
2-Ethyl-1-hexanol, >=99%
MCULE-1768780358
NCGC00091294-01
NCGC00091294-02
NCGC00091294-03
NCGC00254215-01
NCGC00259620-01
Alcohols, C7-9-branched, C8-rich
CAS-104-76-7
EINECS 203-234-3
EINECS 295-250-2
2-Ethylhexan-1-ol, United States Pharmacopeia (USP) Reference Standard
91994-92-2
111675-57-1
128821-84-1
Alcohols, C7-9-iso-,C8-rich
2-Ethyl-1-hexanol, >=99.6%
MolPort-001-787-201
2-Ethyl-1-hexanol, >=99%, FG
33017-EP2305033A1
33017-EP2311815A1
33017-EP2371805A1
33017-EP2377844A2
2-Ethyl-1-hexanol, 99% 500ml
2-Ethyl-1-hexanol, SAJ first grade, >=99.0%
1-Hexanol, 2-ethyl-, (S)-
4-01-00-01783 (Beilstein Handbook Reference)
1070-10-6 (titanium(4+) salt)
2-Ethyl-1-hexanol, puriss., >=99.0% (GC)
InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H
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
Molweight130.231
LogP2.5
Atoms27
Bonds26
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaCarnobacterium Maltaromaticumn/aErcolini et al., 2009
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiAspergillus VersicolorSchleibinger et al.,2005
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizoctonia Solani AG2-2 IIIBcollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Borchiin/aSplivallo et al., 2007
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaCarnobacterium Maltaromaticumn/an/a
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
FungiAspergillus Versicoloringrain wallpaperGC/MS-SIMYes
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizoctonia Solani AG2-2 IIIBPotato Dextrose Agar9Tenax TA / TDGC-MSno
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTuber Aestivumn/an/a
FungiTuber Borchiin/an/a
FungiTuber Melanosporumn/an/a
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
FungiAspergillus Versicolor TiraboschiMEAGC/MS


Heptan-2-one

Mass-Spectra

Compound Details

Synonymous names
methylpentylketone
Butylacetone
2-heptanone_GurudeebanSatyavani
CATSNJVOTSVZJV-UHFFFAOYSA-N
Heptanone
Butyl acetone
HTX
Methyl pentyl ketone
Pentyl methyl ketone
1-Methylhexanal
Amyl methyl ketone
Amyl-methyl-cetone
Methyl amyl ketone
Methyl-amyl-cetone
Methyl-n-amylketone
2-Ketoheptane
2-Oxoheptane
2-heptanal
2-HEPTANONE
6-oxoheptyl
ACMC-1CMSN
heptanone-2
Ketone, methyl pentyl
Methyl n-pentyl ketone
n-Pentyl methyl ketone
AC1L1Q5I
Methyl n-amyl ketone
n-Amyl methyl ketone
2-Heptanone, analytical standard
Heptan-2-one
KSC175M3T
Methyl n-Amyl Ketone Reagent Grade
7785AF
CHEMBL18893
Ketone C-7
NSC7313
SCHEMBL29364
UN1110
CTK0H5639
HMDB03671
Nat. 2-Heptanone
Amyl-methyl-cetone [French]
Methyl Amyl Ketone (Fragrance Grade)
Methyl-amyl-cetone [French]
n-C5H11COCH3
RL00436
2-Heptanone (natural)
2-Heptanone(Methyl Amyl Ketone)
89VVP1B008
C08380
CCRIS 8809
CHEBI:5672
HSDB 1122
WLN: 5V1
2-OXOHEPTAN-3-YL
BBL011381
DTXSID5021916
FEMA Number 2544
Jsp000804
LP084116
LP100158
LP100159
LS-2784
NSC 7313
NSC-7313
OR034045
SBB061125
SCHEMBL1122991
STL146482
UN 1110
A802193
DSSTox_CID_1916
UNII-89VVP1B008
ZINC1531087
2-Heptanone, 98%
2-Heptanone, 99%
AN-22605
ANW-16152
CJ-05231
CJ-24088
DSSTox_GSID_21916
KB-68767
SC-19092
ACN-S002378
BB_SC-6722
BDBM50028842
DSSTox_RID_76400
LMFA12000004
MFCD00009513
ZINC01531087
AI3-01230
RTR-002152
ST51047182
TR-002152
AKOS000120708
I14-5855
J-509557
BRN 1699063
FEMA No. 2544
FT-0612484
TRA-0205300
Tox21_202164
Tox21_302935
110-43-0
MCULE-6017828463
NCGC00249180-01
NCGC00256611-01
NCGC00259713-01
CAS-110-43-0
EINECS 203-767-1
29299-43-2
2-Heptanone, natural, 98%, FG
2-Heptanone, >=98%, FCC, FG
2-Heptanone, 99% 100ml
MolPort-001-759-309
26073-EP2281810A1
26073-EP2289965A1
26073-EP2314558A1
n-Amyl methyl ketone [UN1110] [Flammable liquid]
n-Amyl methyl ketone [UN1110] [Flammable liquid]
4-01-00-03318 (Beilstein Handbook Reference)
InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H
IUPAC nameheptan-2-one
SMILESCCCCCC(=O)C
InchiInChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
FormulaC7H14O
PubChem ID8051
Molweight114.188
LogP2.14
Atoms22
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

mVOC Specific Details

Volatilization
An experimental Henry's Law constant of 1.69X10-4 atm cu m/mole at 25 deg C(1) indicates that 2-heptanone 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 4.8 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 6 days(SRC). 2-Heptanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Heptanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.86 mm Hg(3).
Literature: (1) Shiu WY, Mackay, D; J Chem Eng Data 42: 27-30 (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) Riddick JA et al; Organic Solvents 4th ed. NY: Wiley Interscience (1986)
Soil Adsorption
The Koc of 2-heptonone is estimated as 280(SRC), using a log Kow of 1.98(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-heptanone is expected to have moderate 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. 35 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
3.85 mm Hg at 25 deg CAmbrose D et al; J Chem Therm 7: 453-72 (1975)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStaphylococcus AureusNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
BacteriaBurkholderia Ambifaria LMG 19182n/arhizosphereGroenhagen et al., 2013
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCoagulase Negative Staphylococcimilk of cowsHettinga et al 2010
BacteriaCyanobacterian/aHoeckelmann et al., 2004
BacteriaEscherichia Colin/aSiripatrawan et al., 2008
BacteriaLactobacillus Caseifermented milkGallegos et al. 2017
BacteriaLactobacillus Paracasei Subsp ParacaseiSpanish strain collection CECTGallegos et al. 2017
BacteriaLactobacillus Rhamnosus LSL 216nanaPogačić et al., 2016
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudomonas Chlororaphis 450growth supressive effect on Agrobacterium tumefaciens C58 and Synechococcus sp. PCC 7942Rhizosphere of maize, Kiev region, UkrainePopova et al., 2014
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaSerratia Liquefaciens SM 1302nasoil, water, plants; digestive tracts of rodents, insects, fish, humansSchoeller et al., 1997
BacteriaSerratia Marcescens Db11n/aWeise et al., 2014
BacteriaSerratia Odorifera DSM 4582n/aWeise et al., 2014
BacteriaSerratia Proteamaculans 568n/aWeise et al., 2014
BacteriaSerratia Proteamaculans 94naspoiled meatPopova et al., 2014
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
BacteriaStreptococcus Uberismilk of cowsHettinga et al 2010
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiCeratocystis Sp.n/aStotzky and Schenk, 1976
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPenicillium Sp.n/aBjurman et al., 1997
FungiPhoma Sp. GS8-3nanaNaznin et al., 2014
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiThielaviopsis Basicolan/aStotzky and Schenk, 1976
FungiTrichoderma Atroviriden/aCrutcher et al., 2013
FungiTrichoderma Reesein/aCrutcher et al., 2013
FungiTrichoderma Virensn/aCrutcher et al., 2013
FungiTrichoderma Viriden/aHung et al., 2013
FungiTuber AestivumnaTarsul (as normal forest); Daix (man made orchard)Molinier et al., 2015
FungiTuber IndicumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
BacteriaProteus Hauseri JN092591Nematicidal activitycow dungXU et al., 2015
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus Aureusmilk samplesGC-MS(BPX-5)no
BacteriaBacillus Amyloliquefaciens UCMB5113naGC/MSNo
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCoagulase Negative StaphylococciGCMS DSQno
BacteriaCyanobacterian/an/a
BacteriaEscherichia ColiSuper broth made up of tryptone, yeast, NaClHS-SPME/GC-MS
BacteriaLactobacillus CaseiMRS agarGC-IMSyes
BacteriaLactobacillus Paracasei Subsp ParacaseiMRS agarGC-IMSyes
BacteriaLactobacillus Rhamnosus LSL 216curd-based broth mediumGC/MSYes
BacteriaPhormidium Sp.n/an/a
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudomonas Chlororaphis 450LB mediumSPME-GC/MSNo
BacteriaRivularia Sp.n/an/a
BacteriaSerratia Liquefaciens SM 1302AB medium + 1% citrateGC-FID,GC/MS
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Odorifera DSM 4582NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans 568NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans 94LB mediumSPME-GC/MSNo
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStreptococcus DysgalactiaeGCMS DSQno
BacteriaStreptococcus UberisGCMS DSQno
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiCeratocystis Sp.n/an/a
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiGanoderma LucidumnaGC/MSNo
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Sp.n/an/a
FungiPhoma Sp. GS8-3naSPME-GC/MSNo
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiThielaviopsis Basicolan/an/a
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MS
FungiTuber AestivumnaSPME-GC/MSNo
FungiTuber IndicumYes
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMS
BacteriaProteus Hauseri JN092591LB liquidSPME-GC/MS
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS


Hexan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Pentylcarbinol
Amylcarbinol
Caproalcohol
Hydroxyhexane
Hexalcohol
Hexanols
ZSIAUFGUXNUGDI-UHFFFAOYSA-N
Caproic alcohol
Caproyl alcohol
HEXANOL
Hexyl alcohol
HEXANOL-CMPD
Nat.Hexanol
NATURAL HEXYL ALCOHOL
1-Hydroxyhexane
1-hydroxyhexyl
BDBM9
n-Hexanol
N-hexenol
AC1Q2WFM
AC1Q2WFN
HE2
hexanol;
C6 alcohol
n-Hexyl alcohol
1-Hexanol
6CP2QER8GS
HEXYL ALCOHOL, ACTIVE
1-Hexyl alcohol
AC1L1Q9T
EPAL 6
Exxal 6
C6H14O
SCHEMBL1877
UNII-6CP2QER8GS
1-Hexanol, analytical standard
Alcohol C-6
Alcohol(C6)
Butanol, ethyl-
KSC178E1L
ACMC-1C26M
CHEMBL14085
Hexan-1-ol
Hexanol (VAN)
Hexyl alcohol (natural)
NSC9254
UN2282
CTK0H8215
Fatty alcohol(C6)
HMDB12971
HSDB 565
n-C6H13OH
WLN: Q6
BIDD:ER0298
NE10250
RL00460
HMS3039L08
n-Hexan-1-ol
DTXSID8021931
FEMA Number 2567
Hexanol-(1)
Jsp000849
LP003954
LP076753
LS-2366
NSC 9254
NSC-9254
OR249512
SBB059899
STL282713
CHEBI:87393
DSSTox_CID_1931
ZINC1699882
AN-43058
ANW-16262
Caswell No. 482E
CJ-06648
CJ-28634
DSSTox_GSID_21931
EBD2203383
SC-22734
TRA0032352
1-Hexanol, 98%
ACN-S002388
DSSTox_RID_76410
LMFA05000117
MFCD00002982
ZINC01699882
AI3-08157
RTR-002242
ST51046167
TR-002242
AKOS009031422
Alcohol C-6, Natural, Natural Hexanol
EPA Pesticide Chemical Code 079047
Exxal 6 (Salt/Mix)
J-002549
S14-1473
1-Hexanol, anhydrous, >=99%
BRN 0969167
FEMA No. 2567
FT-0607887
MLS001055374
SMR000677945
Z955123546
EN300-19338
Tox21_201335
Tox21_302953
1-Hexanol, reagent grade, 98%
111-27-3
3B1-002865
F0001-0237
Hexyl alcohol, >=98%, FCC, FG
MCULE-4299150163
NCGC00090949-01
NCGC00090949-02
NCGC00256385-01
NCGC00258887-01
CAS-111-27-3
EINECS 203-852-3
EINECS 247-346-0
25917-35-5
UN 2282 (Salt/Mix)
220713-27-9
1-Hexanol, 99% 500ml
Hexyl alcohol, natural, >=98%, FCC, FG
MolPort-001-779-716
1-Hexanol, SAJ special grade, >=99.0%
Hexanols [UN2282] [Flammable liquid]
1-Hexanol, Vetec(TM) reagent grade, 98%
81323-EP2269986A1
81323-EP2272817A1
81323-EP2301919A1
81323-EP2305687A1
81323-EP2371805A1
81323-EP2380568A1
89674-EP2272842A1
89674-EP2292613A1
89674-EP2305033A1
23275-26-5 (aluminum salt)
1-Hexanol, purum, >=98.0% (GC)
4-01-00-01694 (Beilstein Handbook Reference)
1-Hexanol, ReagentPlus(R), >=99.5% (GC)
InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H
IUPAC namehexan-1-ol
SMILESCCCCCCO
InchiInChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
FormulaCH3(CH2)4CH2OH
PubChem ID8103
Molweight102.177
LogP1.69
Atoms21
Bonds20
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for 1-hexanol is 1.71X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-hexanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 20 days(SRC). 1-Hexanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Hexanol is expected to volatilize slowly from dry soil surfaces(SRC) based upon a vapor pressure of 0.928 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (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. NY: Hemisphere Pub Corp (1989)
Soil Adsorption
A Koc of 10.2 was determined for 1-hexanol on a Hagerstown silt loam soil(1). According to a suggested classification scheme(2), this Koc value suggests that 1-hexanol is expected to have very high mobility in soil.
Literature: (1) Gerstl Z, Helling CS; J Environ Sci Health 22: 55-69 (1987) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.928 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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222 358RhizosphereBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Kururiensis LMG 19447n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Phenazinium LMG 2247n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaBurkholderia Thailandensis LMG 20219n/aBlom et al., 2011
BacteriaBurkholderia Tropica LMG 22274n/aBlom et al., 2011
BacteriaBurkholderia Xenovorans LMG 21463n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaLeuconostoc Mesenteroides Subsp. Cremoris CIRM1303nagoat cheesePogačić et al., 2016
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
Fungi Ascocoryne SpGriffin et al. 2013
FungiAspergillus Flavussemichemical of the navel orangeworm mothARS culture collection (NRRL)Beck et al. 2012
FungiAspergillus Nigersemichemical of the navel orangeworm mothARS culture collection (NRRL)Beck et al. 2012
FungiAspergillus Parasiticussemichemical of the navel orangeworm mothARS culture collection (NRRL)Beck et al. 2012
FungiChaetomium GlobosumSchleibinger et al.,2005
Fungi Fusarium CulmorumSavel’eva et al 2017
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiPenicillium Glabrumsemichemical of the navel orangeworm mothARS culture collection (NRRL)Beck et al. 2012
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Borchiin/aSplivallo et al., 2007
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
FungiArmillaria Mellean/aMueller et al., 2013
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPholiota Squarrosan/aMueller et al., 2013
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrichoderma Viriden/aMueller et al., 2013
FungiVerticillium Longisporumn/aMueller et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Cereus B-569MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222 358MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBurkholderia Fungorum LMG 16225AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Kururiensis LMG 19447MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenazinium LMG 2247MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sacchari LMG 19450MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Terricola LMG 20594MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Thailandensis LMG 20219AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Tropica LMG 22274MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Xenovorans LMG 21463AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaMR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli OP50MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaLeuconostoc Mesenteroides Subsp. Cremoris CIRM1303curd-based broth mediumGC/MSYes
BacteriaPseudomonas ChlororaphisMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Simiae AUNutrient broth; King's B agar; MS mediumGC/MSNo
BacteriaSerratia Entomophilia A1MO2MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi Ascocoryne Spno
FungiAspergillus FlavusPDAGC/MSyes
FungiAspergillus NigerPDAGC/MSyes
FungiAspergillus ParasiticusPDAGC/MSyes
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
Fungi Fusarium Culmorumno
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiPenicillium GlabrumPDAGC/MSyes
FungiTrichodema PseudokoningiiLow mediumGC/MS
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Borchiin/an/a
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS


Undecan-2-one

Mass-Spectra

Compound Details

Synonymous names
Methylnonylketone
UNDECANONE
KYWIYKKSMDLRDC-UHFFFAOYSA-N
Rue ketone
Nonyl methyl ketone
Methyl nonyl ketone
2-Hendecanone
2-Oxoundecane
2-Undecanone
AC1L1QEM
2-undecanon
Methyl Nonyl Ketone FCC
YV5DSO8CY9
METHYL N-NONYL KETONE
Ketone, methyl nonyl
AC1Q5H8X
UNII-YV5DSO8CY9
Undecan-2-one
KSC176M2T
L352
MGK Dog and Cat Repellent
ACMC-1C77Q
Mgk dog & cat repellent
NSC4028
U0006
CTK0H6629
DB08688
SCHEMBL117635
SCHEMBL249443
Undecanone-(2)
C01875
HSDB 7431
WLN: 9V1
2-Undecanone (natural)
SBB060389
AN-1415
NSC-4028
NSC 4028
STL146552
LS-3143
LP003930
Jsp000923
BBL011441
CHEMBL1236582
DTXSID2021943
ZINC1529305
CHEBI:17700
DSSTox_CID_1943
A802493
DSSTox_GSID_21943
ANW-16393
Caswell No. 573O
2-Undecanone, 99%
LMFA12000002
BB_SC-6944
MFCD00009583
DSSTox_RID_76418
AI3-03081
TR-002375
ST51046579
RTR-002375
Q-201393
EPA Pesticide Chemical Code 044102
Methyl nonyl ketone (MNK)
Nonyl methyl ketone
Methyldecananone
2-Hendecanone
Undecanone
IBI-246
BB_SC-06944
AKOS005720838
FEMA No. 3093
FT-0613466
BRN 1749573
I14-10598
2-Undecanone, natural, FCC, FG
Tox21_301385
112-12-9
MCULE-6858373499
NCGC00255160-01
NCGC00164003-01
CAS-112-12-9
EINECS 203-937-5
53452-70-3
2-Undecanone, >=98%, FCC, FG
MolPort-003-933-723
IUPAC nameundecan-2-one
SMILESCCCCCCCCCC(=O)C
InchiInChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
FormulaC11H22O
PubChem ID8163
Molweight170.296
LogP3.92
Atoms34
Bonds33
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

mVOC Specific Details

Boiling Point
DegreeReference
231.5 deg CLide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 5176
Volatilization
The Henry's Law constant for 2-undecanone is 6.36X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 2-undecanone 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 13 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 11 days(SRC). 2-Undecanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Undecanone is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4.1X10-2 mm Hg(3).
Literature: (1) Buttery RG et al: J Agric Food Chem 17:385-9 (1960) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY,NY: McGraw-Hill 6th ed (1984)
Solubility
Insoluble in water. Soluble in ethanol, ether, acetone, benzene, carbon tetrachloride, chloroform.
Literature: Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5: 5176
Literature: #In water, 20 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Mar 3, 2006: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-undecanone can be estimated to be 278(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-undecanone is expected to have moderate 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
4.1X10-2 mm HgPerry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937atriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Cereus ATCC 14570American 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
BacteriaBacillus Polymyxa ATCC 842American 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
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus Subtilis GB03triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphereGroenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphereGroenhagen et al., 2013
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222 358RhizosphereBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Phenazinium LMG 2247n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaBurkholderia Tropica LMG 22274n/aBlom et al., 2011
BacteriaBurkholderia Xenovorans LMG 21463n/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaCitrobacter Freundii ATCC 33128American 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
BacteriaCorynebacterium Accolens V12028clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Jeikeum V12131clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Jeikeum V12209clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Minutissimum ATCC 23348clinical isolate,trunk of adult femaleLemfack et al. 2016
BacteriaCorynebacterium Striatum RV2clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Striatum V6894clinical isolateLemfack et al. 2016
BacteriaEnterobacter Aerogenes ATCC 13048American 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
BacteriaEnterobacter Aerogenes KY2American 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
BacteriaEnterobacter Cloacae ATCC 13047American 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
BacteriaEnterococcus Durans ATCC 19432American 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
BacteriaEnterococcus Faecium ATCC 19434American 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
BacteriaEscherichia Colin/aElgaali et al., 2002
BacteriaEscherichia Coli ATCC 25922American 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
BacteriaEscherichia Coli O157:H7China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaKlebsiella Pneumoniaen/aElgaali et al., 2002
BacteriaLactobacillus Lactis ATCC 11454American 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
BacteriaLactobacillus Lactis ATCC 11955American 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
BacteriaLactobacillus Rhamnosus LSL 222nanaPogačić et al., 2016
BacteriaLeuconostoc Mesenteroides ATCC 8086American 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
BacteriaListeria Monocytogenes ATCC 19115American 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
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaPseudomonas Aeruginosa PA01nanaBriard et al., 2016
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Brassicacearum USB2101reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Brassicacearum USB2102reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Brassicacearum USB2104reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Chlororaphis 450inhibits growth of Synechococcus sp. PCC 7942 and Rhizoctonia solani, kills Caenorhabditis elegansRhizosphere of maize, Kiev region, UkrainePopova et al., 2014
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaPseudomonas Fluorescens ATCC 13525American 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
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaPseudomonas Putida USB2105reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Tolaasii NCPPB 2192nanaCantore et al., 2015
BacteriaPseudomonas Tolaasii USB66nanaCantore et al., 2015
BacteriaSalmonella Enterica Serovar EnteritidisChina Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaSalmonella Paratyphi KYAmerican 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
BacteriaSchewanella Putrefaciens ATCC 8071American 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
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSerratia Marcescens Db11n/aWeise et al., 2014
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Odorifera DSM 4582n/aWeise et al., 2014
BacteriaSerratia Plymuthica 4Rx13n/aWeise et al., 2014
BacteriaSerratia Plymuthica AS9n/aWeise et al., 2014
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Proteamaculans 568n/aWeise et al., 2014
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaShigella Flexneri CGCMCC 1.1868China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaShigella 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
BacteriaShigella Sonnei ATCCV 25931American 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
BacteriaStaphylococcus Epidermidis ATCC 12228Lemfack et al. 2016
BacteriaStaphylococcus Epidermidis ATCC 14990clinical isolate,noseLemfack et al. 2016
BacteriaStaphylococcus Epidermidis DSM 3269clinical isolate,catheterLemfack et al. 2016
BacteriaStaphylococcus Epidermidis RP62Aclinical isolate,catheterLemfack et al. 2016
BacteriaStaphylococcus Haemolyticus CCM 2729clinical isolate,human skinLemfack et al. 2016
BacteriaStaphylococcus Saccharolyticus B5709clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi DSMZ 4807clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi H34clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi V431clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Warneri CCM 2730clinical isolate,human skinLemfack et al. 2016
BacteriaStenotrophomonas MaltophiliaReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
BacteriaStreptococcus Agalactiae ATCC 27541American 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
BacteriaStreptococcus Thermophilus ATCC 14485American 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
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
Fungi Aspergillus Sp.Takeuchi et al. 2015
Fungi Fusarium SolaniTakeuchi et al. 2013
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
Fungi Penicillium SppTakeuchi et al. 2016
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
FungiTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al., 2012
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
FungiTrichoderma ReeseiCrutcher et al., 2013
FungiTrichoderma VirensCrutcher et al., 2013
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber BorchiiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaSerratia Sp.Might be involved in inhibition of fungal growth.Schulz and Dickschat, 2007
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aMurashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Cereus ATCC 14570TS brothGC-MS SPMEyes
BacteriaBacillus Polymyxa ATCC 842TS brothGC-MS SPMEyes
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Subtilis GB03Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Andropogonis LMG 2129LB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531LB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222 358MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBurkholderia Fungorum LMG 16225LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216LB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenazinium LMG 2247LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Terricola LMG 20594LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Tropica LMG 22274LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Xenovorans LMG 21463LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCitrobacter Freundii ATCC 33128TS brothGC-MS SPMEyes
BacteriaCorynebacterium Accolens V12028brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Jeikeum V12131brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Jeikeum V12209brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Minutissimum ATCC 23348brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Striatum RV2brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Striatum V6894brain heart infusion mediumPorapak / GC/MSno
BacteriaEnterobacter Aerogenes ATCC 13048TS brothGC-MS SPMEyes
BacteriaEnterobacter Aerogenes KY2TS brothGC-MS SPMEyes
BacteriaEnterobacter Cloacae ATCC 13047TS brothGC-MS SPMEyes
BacteriaEnterococcus Durans ATCC 19432TS brothGC-MS SPMEyes
BacteriaEnterococcus Faecium ATCC 19434TS brothGC-MS SPMEyes
BacteriaEscherichia ColiTS brothHS-SPME/GC-MS
BacteriaEscherichia Coli ATCC 25922TS brothGC-MS SPMEyes
BacteriaEscherichia Coli O157:H7Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaEscherichia Coli OP50MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaKlebsiella PneumoniaeTS brothHS-SPME/GC-MS
BacteriaLactobacillus Lactis ATCC 11454TS brothGC-MS SPMEyes
BacteriaLactobacillus Lactis ATCC 11955TS brothGC-MS SPMEyes
BacteriaLactobacillus Rhamnosus LSL 222curd-based broth mediumGC/MSYes
BacteriaLeuconostoc Mesenteroides ATCC 8086TS brothGC-MS SPMEyes
BacteriaListeria Monocytogenes ATCC 19115TS brothGC-MS SPMEyes
BacteriaMicrobacterium Oxydansn/an/a
BacteriaPandoraea Norimbergensis LMG 18379LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Aeruginosa PA01minimal medium/ Brian mediumSPME-GC/MSNo
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Brassicacearum USB2101King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Brassicacearum USB2102King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Brassicacearum USB2104King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Chlororaphis 450LB mediumSPME-GC/MSNo
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Fluorescens ATCC 13525TS brothGC-MS SPMEyes
BacteriaPseudomonas Fluorescens WCS 417rLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Putida ISOfLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida USB2105King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Tolaasii NCPPB 2192KBSPME-GC
BacteriaPseudomonas Tolaasii USB66KBSPME-GC
BacteriaSalmonella Enterica Serovar EnteritidisTrypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaSalmonella Paratyphi KYTS brothGC-MS SPMEyes
BacteriaSchewanella Putrefaciens ATCC 8071TS brothGC-MS SPMEyes
BacteriaSerratia Entomophilia A1MO2LB and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescensn/an/a
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Marcescens MG1LB, MS, Angle and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Odorifera DSM 4582NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica 4Rx13NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica AS9NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica HRO-C48LB, MS and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14LB, MS, Angle and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans 568NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans B5aLB, MS and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaShigella Flexneri CGCMCC 1.1868Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaShigella SonneiTS brothGC-MS Super Qyes
BacteriaShigella Sonnei ATCCV 25931TS brothGC-MS SPMEyes
BacteriaStaphylococcus Epidermidis ATCC 12228brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis ATCC 14990brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis DSM 3269brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Epidermidis RP62Abrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Haemolyticus CCM 2729brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Saccharolyticus B5709brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi DSMZ 4807brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi H34brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi V431brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Warneri CCM 2730brain heart infusion mediumPorapak / GC/MSno
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStenotrophomonas Rhizophilla Ep10-p69LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStreptococcus Agalactiae ATCC 27541TS brothGC-MS SPMEyes
BacteriaStreptococcus Thermophilus ATCC 14485TS brothGC-MS SPMEyes
BacteriaStreptomyces Lateritiusn/an/a
Fungi Aspergillus Sp.no
Fungi Fusarium Solanino
FungiGanoderma LucidumnaGC/MSNo
Fungi Penicillium Sppno
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiSpongiporus LeucomallellusnaGC/MSNo
FungiTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS no
FungiTuber Aestivumn/an/a
FungiTuber BorchiiNoneNoneYes
FungiTuber Melanosporumn/an/a
BacteriaSerratia Sp.n/an/a
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS


Tetradecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Myristinsaeure
Tetradecanoate
tridecanecarboxylic acid
acide tetradecanoique
myristoate
n-Tetradecanoicacid
1-Tridecanecarboxylate
Crodacid
Myristate
Tetradecanoic acid
TUNFSRHWOTWDNC-UHFFFAOYSA-N
n-Tetradecanoate
tetradecoic acid
1-tetradecanecarboxylic acid
MYRISTIC ACID
myristoic acid
1-Tridecanecarboxylic acid
n-Tetradecanoic acid
Myristic Acid Flake
Myristic acid pure
n-Tetradecoic acid
3usx
Myristic acid, analytical standard
ACMC-1AKMJ
n-Myristic acid
3v2n
3w9k
Myristic acid, natural
AC1L1WF8
AC1Q2W1A
Myristic acid, pure
Tetradecanoic (Myristic) acid
SCHEMBL6374
AC1Q2W11
GTPL2806
KSC271K5J
s161
C14 fatty acid
Myristic acid (natural)
Myristic acid, puriss.
n-tetradecan-1-oate
NSC5028
0I3V7S25AW
CTK1H1554
Emery 655
HMDB00806
Hystrene 9014
Hystrene 9514
Kortacid 1499
M0476
Myristic Acid 655
Myristic acid, pharmaceutical secondary standard; traceable to USP
Philacid 1400
CHEMBL111077
DB08231
Edenor C 14
LS-210
Myristic acid [NF]
n-Tetradecan-1-oic acid
NE10225
Neo-fat 14
Prifac 2942
Prifrac 2942
Tetradecanoic acid (9CI)
bmse000737
C06424
C14:0
CCRIS 4724
HMS3039E15
HMS3648O20
HSDB 5686
Hydrofol acid 1495
Myristic acid, 95%
UNII-0I3V7S25AW
Univol U 316S
WLN: QV13
AK114664
BT000309
DTXSID6021666
LP003932
Myristic acid (8CI)
NSC 5028
NSC-5028
SBB060024
ST023797
CHEBI:28875
DSSTox_CID_1666
Myristic acid, United States Pharmacopeia (USP) Reference Standard
ZINC1530417
AB1002562
AN-21363
ANW-32091
DSSTox_GSID_21666
BDBM50147581
DSSTox_RID_76274
LMFA01010014
MFCD00002744
AI3-15381
KB-260944
RTR-019260
ST24025989
TR-019260
AKOS009156714
Epitope ID:176772
I04-0252
Myristic acid, Sigma Grade, >=99%
W-109088
BRN 0508624
FEMA No. 2764
FT-0602832
MLS002152942
SMR001224536
EN300-78099
Tox21_201852
Tox21_302781
544-63-8
C14:0 (Lipid numbers)
CH3-[CH2]12-COOH
F8889-5016
MCULE-9671122893
Myristic acid, >=95%, FCC, FG
NCGC00091068-01
NCGC00091068-02
NCGC00091068-03
NCGC00256547-01
NCGC00259401-01
CAS-544-63-8
EINECS 208-875-2
EINECS 250-924-5
45184-05-2
Myristic acid, Vetec(TM) reagent grade, 98%
Myristic acid, >=98.0% (GC)
MolPort-001-779-744
4-02-00-01126 (Beilstein Handbook Reference)
EDAE4876-C383-4AD4-A419-10C0550931DB
IUPAC nametetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
FormulaC14H28O2
PubChem ID11005
Molweight228.376
LogP5.37
Atoms44
Bonds43
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Strain D13antibacterialsoil Malaysia and Tibet, China General Microbial culture center CGMCCXie et al. 2016
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
BacteriaBacteroides Fragilis ATCC 25285n/aBrondz and Olsen, 1991
BacteriaBacteroides Gracilis CCUG 13143 (ATCC 33236)n/aBrondz and Olsen, 1991
BacteriaBacteroides Ureolyticus CCUG 7319 (ATCC 33387)n/aBrondz and Olsen, 1991
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Tropica LMG 22274n/aBlom et al., 2011
BacteriaCampylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)n/aBrondz and Olsen, 1991
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaPorphyromonas Endodontalis HG 181 (H 11a-e)n/aBrondz and Olsen, 1991
BacteriaPorphyromonas Endodontalis HG 182 (BN 11a-f)n/aBrondz and Olsen, 1991
BacteriaPorphyromonas Endodontalis HG 370 (ATCC 35406)n/aBrondz and Olsen, 1991
BacteriaPorphyromonas Endodontalis HG 412n/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ATCC 33574n/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ES12-Bn/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ES17-1n/aBrondz and Olsen, 1991
BacteriaPrevotella Buccae ES9-1n/aBrondz and Olsen, 1991
BacteriaPrevotella Disiens DSM 20516n/aBrondz and Olsen, 1991
BacteriaPrevotella Heparinolyticus ATCC 35895n/aBrondz and Olsen, 1991
BacteriaPrevotella Oralis ES14B-3An/aBrondz and Olsen, 1991
BacteriaPrevotella Oralis ES15-2n/aBrondz and Olsen, 1991
BacteriaPrevotella Oralis ES4-Bn/aBrondz and Olsen, 1991
BacteriaPrevotella Oris ATCC 33573n/aBrondz and Olsen, 1991
BacteriaPrevotella Oris ES14B-3An/aBrondz and Olsen, 1991
BacteriaPrevotella Oris ES9-3n/aBrondz and Olsen, 1991
BacteriaPrevotella Oris RPGn/aBrondz and Olsen, 1991
BacteriaPrevotella Veroralis ATCC 33779n/aBrondz and Olsen, 1991
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaWolinella Curva CCUG 13146 (ATCC 35224)n/aBrondz and Olsen, 1991
BacteriaWolinella Recta FDC 371 (ATCC 33238)n/aBrondz and Olsen, 1991
BacteriaWolinella Succinogenes CCUG 12550 (ATCC 29543)n/aBrondz and Olsen, 1991
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Strain D13LBSPME-GC-MSyes
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiGanoderma LucidumnaGC/MSNo
FungiSpongiporus LeucomallellusnaGC/MSNo
BacteriaBacteroides Fragilis ATCC 25285n/an/a
BacteriaBacteroides Gracilis CCUG 13143 (ATCC 33236)n/an/a
BacteriaBacteroides Ureolyticus CCUG 7319 (ATCC 33387)n/an/a
BacteriaBurkholderia Andropogonis LMG 2129MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Tropica LMG 22274MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCampylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)n/an/a
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaMarine Streptomycete (isolate B6007)n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaPorphyromonas Endodontalis HG 181 (H 11a-e)n/an/a
BacteriaPorphyromonas Endodontalis HG 182 (BN 11a-f)n/an/a
BacteriaPorphyromonas Endodontalis HG 370 (ATCC 35406)n/an/a
BacteriaPorphyromonas Endodontalis HG 412n/an/a
BacteriaPrevotella Buccae ATCC 33574n/an/a
BacteriaPrevotella Buccae ES12-Bn/an/a
BacteriaPrevotella Buccae ES17-1n/an/a
BacteriaPrevotella Buccae ES9-1n/an/a
BacteriaPrevotella Disiens DSM 20516n/an/a
BacteriaPrevotella Heparinolyticus ATCC 35895n/an/a
BacteriaPrevotella Oralis ES14B-3An/an/a
BacteriaPrevotella Oralis ES15-2n/an/a
BacteriaPrevotella Oralis ES4-Bn/an/a
BacteriaPrevotella Oris ATCC 33573n/an/a
BacteriaPrevotella Oris ES14B-3An/an/a
BacteriaPrevotella Oris ES9-3n/an/a
BacteriaPrevotella Oris RPGn/an/a
BacteriaPrevotella Veroralis ATCC 33779n/an/a
BacteriaPseudomonas ChlororaphisMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Fluorescens WCS 417rMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida ISOfMS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaWolinella Curva CCUG 13146 (ATCC 35224)n/an/a
BacteriaWolinella Recta FDC 371 (ATCC 33238)n/an/a
BacteriaWolinella Succinogenes CCUG 12550 (ATCC 29543)n/an/a


3-methylbut-2-en-1-ol

Mass-Spectra

Compound Details

Synonymous names
Dimethylallyl alcohol
ASUAYTHWZCLXAN-UHFFFAOYSA-N
gamma-Methylcrotyl Alcohol
Prenol
Prenyl alcohol
AC1Q1NVX
AC1L1WRV
3-Methylcrotyl alcohol
AC1Q77UI
3,3-Dimethylallyl alcohol
KSC271Q5L
ACMC-1AZ43
EBD5438
M0714
CTK1H1855
NE10242
RP18453
3-Methyl-2-butenyl alcohol
ZINC897129
C01390
55MY0HM445
3-methylbut-2-enol
3-Methyl-2-butenol
OR035179
NSC158709
DTXSID2027206
OR113460
3,3-Dimethylallyl alcohol, Prenol
STL163363
CHEMBL3184952
LS-2909
BBL011665
UNII-55MY0HM445
DSSTox_CID_7206
CHEBI:16019
3,3-Dimethylallyl alcohol; Prenyl alcohol
A830750
ANW-32368
KB-70950
SC-77150
TRA0070929
DSSTox_GSID_27206
.gamma.,.gamma.-Dimethylallyl alcohol
AJ-24267
AK-48339
AN-23688
DSSTox_RID_78350
ZINC00897129
MFCD00002916
BB_NC-2261
2-Butenol, 3-methyl
LMFA05000106
NSC 158709
RTR-019627
TR-019627
ST24042313
NSC-158709
3-methyl-2-buten-1ol
J-512892
J-003259
I14-6190
AKOS005716671
FT-0616060
FEMA No. 3647
BRN 1633479
Tox21_202234
Tox21_303419
3-Methyl-2-butene-1-ol
3-Methylbut-2-en-1-ol
556-82-1
2-methyl-2-buten-4-ol
3-METHYL-2-BUTEN-1-OL
MCULE-3984123588
NCGC00259783-01
NCGC00257241-01
NCGC00249194-01
EINECS 209-141-4
CAS-556-82-1
3-methyl-2 -buten-1-ol
Methyl-3-but-2-en-1-ol
3-methyl-but-2-en-1-ol
57643-00-2
135146-66-6
MolPort-001-793-102
2-Buten-1-ol, 3-methyl-
3-Methyl-2-buten-1-ol, 99%
3-Methyl-2-buten-1-ol, >=98%, FG
4-01-00-02129 (Beilstein Handbook Reference)
InChI=1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H
IUPAC name3-methylbut-2-en-1-ol
SMILESCC(=CCO)C
InchiInChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
FormulaC5H10O
PubChem ID11173
Molweight86.134
LogP0.84
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlkenes Alcohols

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
BacteriaStaphylococcus Xylosusn/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS


Octan-3-ol

Mass-Spectra

Compound Details

Synonymous names
Amylethylcarbinol
Ethylamylcarbinol
Ethylhexyl alcohol
NMRPBPVERJPACX-UHFFFAOYSA-N
Ethyl-n-amylcarbinol
1-Ethylhexanol
Ethyl amyl carbinol
Amyl ethyl carbinol
AC1L1XJY
3-OCTANOL
Octanol, mixed isomers
Octanol-3
D-n-Octanol
ACMC-20apgg
3-Octyl Alcohol
Octyl alcohol, mixed isomers
ACMC-1BL6Z
3-Octanol, analytical standard
dl-3-Octanol
8768AB
Octan-3-ol
CTK1H2870
O0121
CHEMBL487998
SCHEMBL112339
n-Octan-3-ol
C17144
AK116654
LS-2998
LP084019
3-Octanol (natural)
OR019894
SBB059904
CHEBI:80945
A814407
ANW-33110
AN-25289
AN-21522
LS-98139
MFCD00004590
(S)-3-Octanol
LMFA05000568
3-Octanol, 99%
TR-037191
ST51046171
ST24048830
KB-183851
AI3-37213
AKOS009156959
I14-1163
I14-6310
FT-0616281
BRN 1697461
FT-0616280
FEMA No. 3581
589-98-0
(1)-Octan-3-ol
MCULE-6682377557
EINECS 209-667-4
EINECS 249-405-6
EINECS 243-713-4
29063-28-3
20296-29-1
3-Octanol, >=97%, FCC, FG
MolPort-001-759-253
3-Octanol, natural, >=97%, FCC, FG
4-01-00-01756 (Beilstein Handbook Reference)
IUPAC nameoctan-3-ol
SMILESCCCCCC(CC)O
InchiInChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
FormulaC8H18O
PubChem ID11527
Molweight130.231
LogP2.63
Atoms27
Bonds26
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFusarium SpPierce et al. 1991
FungiPenicillium CorymbiferumPierce et al. 1991
FungiScolulariopsis BrevicaulisPierce et al. 1991
FungiNoneFortywoodland of the Basilicata regionMauriello et al., 2004
FungiAspergillus Flavusn/aStotzky and Schenk, 1976
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Ornatusn/aMeruva et al., 2004
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiAspergillus SydowiinanaSteiner et al., 2007
FungiAspergillus UstusPolizzi et al., 2012
FungiAspergillus VersicolornanaSteiner et al., 2007
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiFomes Fomentarius160-year-old beech forest,51°46´N 9°34´E,Solling,low mountain range,central GermanyHolighaus et al. 2014
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiPencillium ChrysogenumNoneNoneMeruva et al., 2004
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPenicillium Chrysogenumn/aMeruva et al., 2004
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPenicillium Paneum (Conidia)n/aChitarra et al., 2004
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
Fungi Trametes VersicolorDrilling and Dettner 2009
FungiTrichoderma AtrovirideCrutcher et al., 2013
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
FungiTrichoderma ReeseiCrutcher et al., 2013
FungiTrichoderma VirensCrutcher et al., 2013
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber BorchiiInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismSplivallo et al., 2007
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFusarium SpGC-FIDyes
FungiPenicillium CorymbiferumGC-FIDyes
FungiScolulariopsis BrevicaulisGC-FIDyes
FungiNonemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No
FungiAspergillus Flavusn/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus OrnatusPotato dextrose agar Closedloop stripping analysis and GC/TOF-MS.
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus SydowiinaGC/MSNo
FungiAspergillus Ustusmalt extract agar (MEA), wallpaper, plasterboardSPME/GC-MS
FungiAspergillus VersicolornaGC/MSNo
FungiAspergillus Versicolor TiraboschiDG18GC/MS
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiFomes FomentariusGC-MS (SIM)yes
FungiFomitopsis PinicolanaGC/MSNo
FungiPencillium ChrysogenumPotato dextrose agar Closedloop stripping analysis and GC/TOF-MS.Yes
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPenicillium ChrysogenumPotato dextrose agar Closedloop stripping analysis and GC/TOF-MS.
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Paneum (Conidia)Malt extract mediumHeadspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.
FungiPiptoporus BetulinusnaGC/MSNo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
Fungi Trametes Versicolorno
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS no
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Borchiin/an/a
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/an/a
FungiTuber Uncinatumn/aSPME-GC-MS
FungiPleurotus Sajor-cajunaGC/MSNo


Pentadecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
tetradecylcarboxylic acid
Pentadecyclate
Pentadecylic acid
WQEPLUUGTLDZJY-UHFFFAOYSA-N
Pentadecyclic acid
PENTADECANOIC ACID
pentadecansäure
n-Pentadecanoate
n-Pentadecylate
n-Pentadecanoic acid
Pentadecanoic acid, analytical standard
n-Pentadecylic acid
F15
AC1Q2W1K
SCHEMBL6311
Pentadecanoic acid, >=99%
AC1L22M2
Pentadecanoic acid, 99%
6303AF
ACMC-1C8J9
CTK0I0293
HMDB00826
P0035
CCW02D961F
CHEMBL460025
NSC28486
UNII-CCW02D961F
bmse000558
WLN: QV14
C16537
C15:0
AK126523
DTXSID2021652
LP002608
STL453783
DSSTox_CID_1652
CHEBI:42504
AN-19641
ANW-14209
AX8146974
DSSTox_GSID_21652
NSC-28486
NSC 28486
BC4157437
CC-33534
ZINC30731069
BDBM50242348
C-33594
MFCD00002745
DSSTox_RID_76264
LMFA01010015
ST51037413
KB-259210
ST24031513
RT-000231
AI3-36441
LS-101401
CS-W004283
J-000083
AKOS015903762
Pentadecanoic acid, ~99% (capillary GC)
BRN 1773831
I14-17597
Tox21_201197
NCGC00258749-01
NCGC00248954-01
MCULE-3630464562
1002-84-2
EINECS 213-693-1
CAS-1002-84-2
MolPort-001-792-028
9B1C70C0-EF6E-4FCF-A3D3-DACCDCCF791C
4-02-00-01147 (Beilstein Handbook Reference)
IUPAC namepentadecanoic acid
SMILESCCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
FormulaC15H30O2
PubChem ID13849
Molweight242.403
LogP5.81
Atoms47
Bonds46
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiGanoderma LucidumnaGC/MSNo
FungiSpongiporus LeucomallellusnaGC/MSNo
BacteriaMarine Streptomycete (isolate B6007)n/an/a
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo


1-pyridin-2-ylethanone

Mass-Spectra

Compound Details

Synonymous names
METHYLPYRIDYLKETONE
Acetylpyridine
AJKVQEKCUACUMD-UHFFFAOYSA-N
Acetyl pyridine
2-ETHANOYLPYRIDINE
2-ACETYLPYRIDINE
2-Acetopyridine
2-Pyridylmethyl ketone
2-Acetylpyridine, analytical standard
ACMC-1BTLA
2-acetyl pyridine
2-acetyl-pyridine
2-ACETYL-PYRIDIE
AC1L23IE
2-Pyridyl methyl ketone
Methyl 2-pyridyl ketone
AC1Q1K06
KSC176M5L
L152
1-Pyridin-2-ylmethanone
CHEMBL11945
PubChem13363
RW2018
SCHEMBL55127
1-pyridin-2-ylethanone
2-Acetylpyridine (natural)
A0111
CTK0H6655
H2353
AB00686
ACT06583
Ketone, methyl 2-pyridyl
LS-563
NSC15043
RP19411
UNII-AQQ7807JD8 component AJKVQEKCUACUMD-UHFFFAOYSA-N
2-Acetylpyridine, >=99%
629O10UI3L
CCRIS 7784
FEMA 3251
HMS2268O15
BBL009941
DTXSID7024409
HE009169
HE093046
HE333494
SBB058824
STL145899
1-(2-Pyridinyl)ethanone
1-Pyridin-2-yl-ethanone
DSSTox_CID_4409
M-6307
UNII-629O10UI3L
ZINC1655483
1-(2-PYRIDYL)ETHANONE
2-Acetylpyridine, United States Pharmacopeia (USP) Reference Standard
AJ-28853
AK-53417
AN-20600
ANW-16432
BR-53417
CJ-05984
CJ-26772
DSSTox_GSID_24409
KB-13229
NSC 15043
NSC-15043
SC-19071
ST2408618
TL8006114
TRA0050856
BB_SC-6522
BDBM50026891
DSSTox_RID_77390
MFCD00006303
ZINC01655483
1-(2-Pyridinyl)ethanone #
AI3-52210
AM20061676
CS-W008602
DB-015932
RTR-002399
ST51038532
TR-002399
1-(2-PYRIDINYL)-ETHANONE
1-(pyridin-2-yl)ethanone
AKOS000119795
Q-100067
2-Acetylpyridine, >=99%, FG
FEMA No. 3251
FT-0610981
MLS002152864
SMR000112288
Ethanone, 1-(pyridinyl)-
AZ0001-0160
Tox21_201499
Tox21_303104
F0001-0271
Z1250132541
1122-62-9
MCULE-7714885820
NCGC00091706-01
NCGC00091706-02
NCGC00256952-01
NCGC00259050-01
EINECS 214-355-6
30440-88-1
Ethanone, 1-(2-pyridinyl)-
CAS-1122-62-9
1-(Pyridin-2-Yl)Ethan-1-One
MolPort-001-769-090
58805-EP2305682A1
58805-EP2308879A1
121411-EP2287940A1
121411-EP2299509A1
InChI=1/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H
IUPAC name1-pyridin-2-ylethanone
SMILESCC(=O)C1=CC=CC=N1
InchiInChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
FormulaC7H7NO
PubChem ID14286
Molweight121.139
LogP0.7
Atoms16
Bonds16
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationPyridine Ketones Pyridins nitrogen containing compounds pyridines

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaEnterobacter Agglomeransn/aSchulz and Dickschat, 2007
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaEnterobacter Agglomeransn/an/a
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo