Results for:
Species: Xanthomonas campestris pv. vesicatoria 85-10

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
3983-EP2277569A2
3983-EP2277570A2
3983-EP2277848A1
3983-EP2277867A2
3983-EP2277876A1
3983-EP2277879A1
3983-EP2279750A1
3983-EP2280001A1
3983-EP2280003A2
3983-EP2280005A1
3983-EP2280008A2
3983-EP2280010A2
3983-EP2280012A2
3983-EP2281823A2
3983-EP2284149A1
3983-EP2284160A1
3983-EP2287155A1
3983-EP2287160A1
3983-EP2287165A2
3983-EP2287166A2
3983-EP2289884A1
3983-EP2289887A2
3983-EP2289888A2
3983-EP2289892A1
3983-EP2289894A2
3983-EP2292227A2
3983-EP2292280A1
3983-EP2292596A2
3983-EP2292611A1
3983-EP2292612A2
3983-EP2292614A1
3983-EP2292615A1
3983-EP2292620A2
3983-EP2295402A2
3983-EP2295406A1
3983-EP2295411A1
3983-EP2295412A1
3983-EP2295413A1
3983-EP2295426A1
3983-EP2295427A1
3983-EP2295437A1
3983-EP2295550A2
3983-EP2298731A1
3983-EP2298734A2
3983-EP2298735A1
3983-EP2298743A1
3983-EP2298744A2
3983-EP2298750A1
3983-EP2298755A1
3983-EP2298768A1
3983-EP2298772A1
3983-EP2298775A1
3983-EP2298783A1
3983-EP2301918A1
3983-EP2301931A1
3983-EP2301936A1
3983-EP2305243A1
3983-EP2305636A1
3983-EP2305640A2
3983-EP2305651A1
3983-EP2305673A1
3983-EP2305676A1
3983-EP2305695A2
3983-EP2305696A2
3983-EP2305697A2
3983-EP2305698A2
3983-EP2305808A1
3983-EP2308812A2
3983-EP2308828A2
3983-EP2308833A2
3983-EP2308839A1
3983-EP2308844A2
3983-EP2308845A2
3983-EP2308846A2
3983-EP2308854A1
3983-EP2308857A1
3983-EP2308858A1
3983-EP2308861A1
3983-EP2308867A2
3983-EP2308870A2
3983-EP2308872A1
3983-EP2308873A1
3983-EP2308875A1
3983-EP2308877A1
3983-EP2311806A2
3983-EP2311815A1
3983-EP2311816A1
3983-EP2311817A1
3983-EP2311823A1
3983-EP2311824A1
3983-EP2311829A1
3983-EP2311831A1
3983-EP2311834A1
3983-EP2311837A1
3983-EP2311842A2
3983-EP2314575A1
3983-EP2314584A1
3983-EP2314585A1
3983-EP2316470A2
3983-EP2316829A1
3983-EP2316831A1
3983-EP2316834A1
3983-EP2316835A1
3983-EP2316836A1
3983-EP2372017A1
3983-EP2374454A1
3983-EP2374783A1
3983-EP2374790A1
3983-EP2374792A1
3983-EP2380568A1
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


2-phenylethanol

Mass-Spectra

Compound Details

Synonymous names
Hydroxyethylbenzene
Phenethylalcohol
Benzeneethanol
Benzylcarbinol
Benzylmethanol
betaphenylethyl alcohol
Benzenethanol
Phenylethanol
beta-Fenethylalkohol
Phenethanol
Phenylethyl alcohol
beta-Fenylethanol
beta-Phenylethanol
Phenethyl alcohol
WRMNZCZEMHIOCP-UHFFFAOYSA-N
2-Hydroxyethylbenzene
benzene-ethanol
Benzyl carbinol
beta-Phenylethyl alcohol
Mellol
PEL
Phenyl ethyl alcohol
2-PHENYLETHANOL
.beta.-Hydroxyethylbenzene
2-Phenethanol
2-Phenylethyl alcohol
AC1Q7CJQ
AC1Q7CJR
beta-PEA
2-Phenethyl alcohol
ACMC-1AZIH
b-pea
Phenethyl Alcohol-d5
Phenyl Ethanol(Natural)
.beta.-Fenethylalkohol
.beta.-Fenylethanol
.beta.-Phenylethanol
2-phenyl ethanol
2-PHENYL-ETHANOL
AC1L1LP9
AC1Q1HG6
beta-Fenethylalkohol [Czech]
.beta.-Phenethanol
.beta.-Phenylethyl alcohol
2-PEA
Methanol, benzyl-
Phenethyl alcohol (natural)
Phenylethyl Alcohol, pharmaceutical secondary standard; traceable to USP
Phenylethyl, beta- alcohol
SCHEMBL1838
.beta.-Phenethyl alcohol
2-Phenylethanol, USP
beta-Fenylethanol [Czech]
KSC237A2B
Phenylethyl alcohol (USP)
S992
PHENYLETHYL, B- ALCOHOL
BDBM85807
ML9LGA7468
P0084
W6811
WLN: Q2R
.beta.-PEA
AS00558
CHEMBL448500
DB02192
NE10237
Phenylethyl alcohol, United States Pharmacopeia (USP) Reference Standard
RL04267
1-Phenyl-2-ethanol
2-phenyl-1-ethanol
2-Phenylethan-1-Ol
bmse000659
C05853
D00192
HMS2093H05
HMS2233H06
HMS3374P04
HSDB 5002
UNII-ML9LGA7468
ZINC895934
2-(2-Hydroxyethyl)benzene
2-Phenylethanol, 99%
BC213746
DTXSID9026342
FEMA Number 2858
LS-2335
NSC_6054
NSC406252
NSC759116
OR034298
OR213561
OR262447
OR279817
SBB040879
STL281950
ZB015067
A832606
CHEBI:49000
DSSTox_CID_6342
Ethanol, 2-phenyl-
AC-18484
AK-59815
AN-23631
ANW-13578
Caswell No. 655C
DSSTox_GSID_26342
EBD2219942
KB-59529
Rose oil (Salt/Mix)
SC-46713
STOCK1N-73254
DSSTox_RID_78104
MFCD00002886
ZINC00895934
AI3-00744
CCG-213419
NSC 406252
NSC-406252
NSC-759116
RTR-037232
ST50214476
TR-037232
AKOS000249688
EPA Pesticide Chemical Code 001503
I01-4509
Q-200318
BRN 1905732
FEMA No. 2858
MLS001066349
MLS001336026
SMR000059156
60-12-8
Z234896351
EN300-19347
ETHYL, 2-HYDROXY-1-PHENYL-
Tox21_113544
Tox21_201322
Tox21_303383
F0001-1575
Phenethyl alcohol, >=99%, FCC, FG
.beta.-P.E.A.
CAS_60-12-8
CAS-60-12-8
1321-27-3
MCULE-8439044075
NCGC00166215-01
NCGC00166215-02
NCGC00166215-03
NCGC00166215-05
NCGC00257347-01
NCGC00258874-01
AB00698274_05
EINECS 200-456-2
Pharmakon1600-01505398
2-Phenylethanol, 98% 250g
Phenethyl alcohol, natural, >=99%, FCC, FG
SR-01000763553
Tox21_113544_1
SBI-0206858.P001
2-Phenylethanol, >=99.0% (GC)
MolPort-000-872-041
12472-EP2287158A1
12472-EP2311801A1
12472-EP2316826A1
12472-EP2372017A1
37330-EP2284157A1
37330-EP2311802A1
37330-EP2311803A1
37330-EP2371814A1
47427-EP2295426A1
47427-EP2295427A1
47427-EP2305673A1
47427-EP2308877A1
47427-EP2311834A1
47427-EP2374783A1
66877-EP2270505A1
66877-EP2281823A2
66877-EP2292612A2
66877-EP2295406A1
66877-EP2298731A1
66877-EP2298772A1
66877-EP2308839A1
196135-EP2272972A1
196135-EP2272973A1
196135-EP2277872A1
SR-01000763553-2
4-06-00-03067 (Beilstein Handbook Reference)
0DE4CADC-AB8A-4038-BD6F-EBD009885652
InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H
IUPAC name2-phenylethanol
SMILESC1=CC=C(C=C1)CCO
InchiInChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
FormulaC8H10O
PubChem ID6054
Molweight122.167
LogP1.49
Atoms19
Bonds19
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationBenzenoids Alcohols Alcohol

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStaphylococcus AureusNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaStaphylococcus Aureusn/aPreti et. al., 2009
Fungi Aspergillus Sp.Seifert and Kling 1982
Fungi Chaetomium GlobosumKikuchi et al. 1983
Fungi Fusarium Sp.Takeuchi et al. 2012
Fungi Hypoxylon AnthochroumUlloa-Benitez et al. 2016
Fungi Lasiodiplodia TheobromaeMatsumoto and Nago 1994
Fungi Penicillium SppBrock and Dickschat 2013
Fungi Trichoderman Sp.Stoppacher et al. 2010
Fungi Tuber SppSplivallo et al. 2007
BacteriaArctic Bacteriumn/aSchulz and Dickschat, 2007
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 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 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 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 Xenovorans LMG 21463n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaCitrobacter Sp.n/aSchulz and Dickschat, 2007
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
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaEnterobacter AgglomeransRobacker and Lauzon 2002
BacteriaEnterobacter Spp.n/aSchulz and Dickschat, 2007
BacteriaEscherichia Coli ATCC43895American 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
BacteriaEscherichia Sp.n/aSchulz and Dickschat, 2007
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaKlebsiella Sp.n/aSchulz 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 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
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
BacteriaMycobacterium Bovisn/aMCNerney et al., 2016
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
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaRoseobacter Claden/aSchulz and Dickschat, 2007
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
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 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
BacteriaStaphylococcus Schleiferi DSMZ 4807clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi H34clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri ATCC 29061Southernflying squirrel skinLemfack et al. 2016
BacteriaStaphylococcus Sciuri H4286clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri ORclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri V405clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sciuri Yclinical isolateLemfack et al. 2016
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/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 Olivaceus ETH 6445n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
BacteriaUrkholderia Kururiensis LMG 19447RhizosphereBlom et al., 2011
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiAspergillus Ustusnawater damaged buildings, BelgiumPolizzi et al., 2012
Fungi Aureobasidium Pullulans FN868849applesDavis et al. 2012
FungiAureobasidium Pullulans FN868851attracts waspsisolated from apples (with lepidopteran orchard pests)Davis et al., 2012
FungiFusarium SpPierce et al. 1991
FungiPenicillium CorymbiferumPierce et al. 1991
FungiPenicillium Polonicumnawater damaged buildings, BelgiumPolizzi et al., 2012
FungiPericonia Britannicanawater damaged buildings, BelgiumPolizzi et al., 2012
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiSaccharomyces Cerevisiae CR1control citrus black spot disease fermentation processesToffano et al. 2017
FungiScolulariopsis BrevicaulisPierce et al. 1991
FungiTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al., 2012
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber BorchiiInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismSplivallo et al., 2007
FungiTuber IndicumInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismSplivallo et al., 2007
FungiTuber MelanosporumInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismSplivallo et al., 2007
FungiTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
BacteriaBranhamella CatatthalisclinicPreti., 2009
BacteriaStenotrophomonas MaltophiliaclinicPreti., 2009
BacteriaStreptococcus PneumoniaeclinicPreti., 2009
FungiHansenula Holstiiwhole beetles, beetle guts, loblolly pineBrand et al. 1977
BacteriaBacillus Simplexn/aGu et al., 2007
BacteriaBacillus Subtilisn/aGu et al., 2007
BacteriaBacillus Weihenstephanensisn/aGu et al., 2007
BacteriaMicrobacterium Oxydansn/aGu et al., 2007
BacteriaSerratia Marcescensn/aGu et al., 2007
BacteriaStenotrophomonas Maltophilian/aGu et al., 2007
BacteriaStreptomyces Lateritiusn/aGu et al., 2007
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
FungiPhoma Sp.n/aStrobel et al., 2014
FungiPhomopsis Sp.naendophyte of Odontoglossum sp.Singh et al., 2011
BacteriaSerratia Plymuthica 3Re4-18n/aKai et al., 2007
BacteriaSerratia Plymuthica HRO-C48n/aKai et al., 2007
BacteriaStaphylococcus Epidermidis 2P3-18n/aKai et al., 2007
BacteriaStenotrophomonas Rhizophila P69n/aKai et al., 2007
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 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
BacteriaEnterobacter Cloacaen/aArnold and Senter, 1998
BacteriaProteus Hauseri JN092591Nematicidal activitycow dungXU et al., 2015
BacteriaPseudomonas Aeruginosan/aArnold and Senter, 1998
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
FungiPhellinus Sp.n/aStotzky and Schenk, 1976
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
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
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
FungiAmpelomyces Sp. F-a-3nanaNaznin et al., 2014
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
FungiCandida SakeKing George Island, South Shetland Islands, AntarcticaArrarte et al. 2017
FungiHypoxylon Antochroum Blacinaendophytic in Bursera lancifoliaUlloa-Benítez et al., 2016
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiPhoma Sp. GS8-3nanaNaznin et al., 2014
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTrichoderma AtrovirideCrutcher et al., 2013
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
FungiTrichoderma ReeseiCrutcher et al., 2013
FungiTrichoderma VirensCrutcher et al., 2013
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus Aureusblood/choclate agarGC-Ms flame photometric detectorno
BacteriaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS
Fungi Aspergillus Sp.no
Fungi Chaetomium Globosumno
Fungi Fusarium Sp.no
Fungi Hypoxylon Anthochroumno
Fungi Lasiodiplodia Theobromaeno
Fungi Penicillium Sppno
Fungi Trichoderman Sp.no
Fungi Tuber Sppno
BacteriaArctic Bacteriumn/an/a
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 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 Caribensis LMG 18531LB 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 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 16225MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216MR-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 20598MR-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 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 22037LB 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 22487LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822MR-VPHeadspace 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 22029AngleHeadspace 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 20219MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Xenovorans LMG 21463MS Headspace 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)
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaCitrobacter Sp.n/an/a
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
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaEnterobacter Agglomeransno
BacteriaEnterobacter Spp.n/an/a
BacteriaEscherichia Coli ATCC43895TS 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)
BacteriaEscherichia Sp.n/an/a
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
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 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
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaMarine Streptomycete (isolate B6007)n/an/a
BacteriaMycobacterium BovisLoewenstein-Jensen mediaHeadspace analyze / SIFT-MS and TD-GC-MS.
BacteriaMyxobacterium Spp.n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaPseudomonas Fluorescens WCS 417rMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaRoseobacter Claden/an/a
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaSerratia Entomophilia A1MO2LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Marcescens MG1LB, MR-VP and MS Headspace 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 HRO-C48MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14LB 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, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStaphylococcus Schleiferi DSMZ 4807brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi H34brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri ATCC 29061brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri H4286brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri ORbrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri V405brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sciuri Ybrain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Xylosusn/an/a
BacteriaStenotrophomonas Rhizophilla Ep10-p69LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStreptomyces Albidoflavus AMI 246n/an/a
BacteriaStreptomyces Antibioticus CBS 659.68n/an/a
BacteriaStreptomyces Diastatochromogenes ETH 18822n/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 Olivaceus ETH 6445n/an/a
BacteriaStreptomyces Olivaceus ETH 7437n/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a
BacteriaStreptomyces Spp. AMI 240n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
BacteriaUrkholderia 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)Yes
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiAspergillus Ustusmalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
Fungi Aureobasidium Pullulans FN868849Sabouraud dextrose agarGC-MSyes
FungiAureobasidium Pullulans FN868851Sabouraud Dextrose AgarGC/FIDYes
FungiFusarium SpGC-FIDyes
FungiPenicillium CorymbiferumGC-FIDyes
FungiPenicillium Polonicummalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiPericonia Britannicamalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiSaccharomyces Cerevisiae CR1YEPDAGC/MSno
FungiScolulariopsis BrevicaulisGC-FIDyes
FungiTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Borchiin/an/a
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno
BacteriaBranhamella CatatthalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStenotrophomonas MaltophiliaBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
FungiHansenula HolstiiPYGGC-MSno
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
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaStaphylococcus Sciuri877 liquid mediumSPME-GC/MS
FungiPhoma Sp.n/aSolid phase microextraction (SPME)
FungiPhomopsis Sp.PDA mediumSPME-GC/MSYes
BacteriaSerratia Plymuthica 3Re4-18n/an/a
BacteriaSerratia Plymuthica HRO-C48n/an/a
BacteriaStaphylococcus Epidermidis 2P3-18n/an/a
BacteriaStenotrophomonas Rhizophila P69n/an/a
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)
BacteriaEnterobacter CloacaeHS-SPME/GC-MS
BacteriaProteus Hauseri JN092591LB liquidSPME-GC/MS
BacteriaPseudomonas AeruginosaHS-SPME/GC-MS
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
FungiPhellinus Sp.n/an/a
FungiTuber Aestivumn/an/a
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno
FungiAmpelomyces Sp. F-a-3naSPME-GC/MSNo
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiCandida SakeYeast Nitrogen base with 1% pectinSPME / GCMSno
FungiHypoxylon Antochroum BlaciPDA/WA + 500 mg l^-1 ChloramphenicolSPME-GC/MSYes
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiPhoma Sp. GS8-3naSPME-GC/MSNo
FungiSaccharomyces Cerevisiae Y1001n/an/a
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
FungiXylaria Sp.PDA mediumSPME-GC/MSYes


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-phenylethyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Benzylcarbinyl acetate
Phenylethyl acetate
MDHYEMXUFSJLGV-UHFFFAOYSA-N
Phenethyl acetate
2-Phenylethylacetate
beta-Phenylethyl acetate
beta-Phenethyl acetate
B-PHENYLETHYL ACETATE
Phenethyl acetate, analytical standard
phenyl ethyl acetate
Acetic acid phenethyl
Acetic Acid Phenethyl Ester
2-Phenylethyl acetate
Phenethyl alcohol, acetate
AC1Q1LCI
Acetic acid beta-phenylethyl ester
2-Phenethyl acetate
2-phenylethyl ester
ACMC-1BYQX
.beta.-Phenylethanol acetate
Acetic acid, phenethyl ester
Acetic Acid 2-Phenylethyl Ester
.beta.-Phenylethyl acetate
Phenylethyl acetate-.beta.
2-PHENYLETHYL ESTER ACETIC ACID
Phenethyl acetate (natural)
KSC175A2N
AC1L1P94
.beta.-Phenethyl acetate
CTK0H5026
2-PHENYL-ETHANOL, ACETATE
A0692
A9933
SCHEMBL111422
AS02439
NSC71927
WLN: 1VO2R
Acetic acid .beta.-phenylethyl ester
Acetic acid, 2-phenylethyl ester
acetic acid 2-phenyl ethyl ester
ZINC388671
FEMA 2857
C12303
AK113963
CHEMBL3184025
OR012804
SBB061194
LS-3024
Jsp000352
SCHEMBL8509205
DTXSID7044506
ZB011647
CHEBI:31988
AJ-20725
CJ-03321
AX8040212
NSC-71927
NSC 71927
CC-33623
ANW-14915
AC-18657
AN-24636
LABOTEST-BB LTBB004791
LABOTEST-BB LTBB003410
KB-25934
DSSTox_GSID_44506
ST2419779
DSSTox_CID_24506
ZINC00388671
MFCD00008720
C-34714
DSSTox_RID_80276
2-Phenethyl acetate, 99%
NCIOpen2_000347
AI3-03878
RTR-000818
67733846OW
ST50405467
AKOS005207039
Ethanol, 2-phenyl-, acetate
W-108850
UNII-67733846OW
FEMA No. 2857
BRN 0638179
I01-10131
Tox21_301027
Phenethyl acetate, >=98%, FCC, FG
103-45-7
MCULE-2877884154
NCGC00248260-01
NCGC00254929-01
EINECS 203-113-5
CAS-103-45-7
Phenethyl acetate, natural, >=98%, FCC, FG
MolPort-002-317-261
InChI=1/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H
IUPAC name2-phenylethyl acetate
SMILESCC(=O)OCCC1=CC=CC=C1
InchiInChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
FormulaC10H12O2
PubChem ID7654
Molweight164.204
LogP1.94
Atoms24
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Esters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCorynebacterium Striatum RV2clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Striatum V6894clinical isolateLemfack et al. 2016
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Fungi Ascocoryne SpGriffin et al. 2010
FungiCandida SakeKing George Island, South Shetland Islands, AntarcticaArrarte et al. 2017
Fungi Fusarium Sp.Brock et al. 2011
FungiHansenula Holstiiwhole beetles, beetle guts, loblolly pineBrand et al. 1977
Fungi Muscodor SpZhang et al. 2010
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCorynebacterium Striatum RV2brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Striatum V6894brain heart infusion mediumPorapak / GC/MSno
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
Fungi Ascocoryne Spno
FungiCandida SakeYeast Nitrogen base with 1% pectinSPME / GCMSno
Fungi Fusarium Sp.no
FungiHansenula HolstiiPYGGC-MSno
Fungi Muscodor Spno
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MSYes


3-methylbutyl Propanoate

Mass-Spectra

Compound Details

Synonymous names
Isopentyl propanoate
Isopentyl propionate
XAOGXQMKWQFZEM-UHFFFAOYSA-N
ISOAMYL PROPANOATE
Isoamyl propionate
NATURAL ISOAMYL PROPIONATE
Propionic acid isoamyl
iso-Pentyl propionate
Isopentyl alcohol, propionate
Propionic Acid Isoamyl Ester
3-Methylbutyl propanoate
3-Methylbutyl propionate
AC1L1PII
Propionic acid, isopentyl ester
iso-Amyl n-propionate
Isoamyl propionate (natural)
3-methyl butyl propanoate
AC1Q66J1
KSC489Q2N
1-Butanol, propanoate
7969AF
NSC7932
I0677
CTK3I9826
SCHEMBL126952
ACMC-2098hf
3-Methyl-1-butyl propanoate
LS-2362
DTXSID5047613
NSC 7932
NSC-7932
OR011066
OR197801
ZINC1586316
CHEBI:87419
AN-22387
ANW-15265
TRA0028438
FCH1113844
2A8739M82Z
CJ-25230
KB-52715
CJ-05517
CC-29601
ZINC01586316
LMFA07010573
MFCD00048611
C-34502
AI3-33594
RTR-033121
TR-033121
UNII-2A8739M82Z
I14-2594
AKOS015907837
FT-0627324
BRN 1747359
FEMA No. 2082
105-68-0
Isoamyl propionate, >=98%, FCC, FG
1-Butanol, 3-methyl-, propanoate
1-Butanol, 3-methyl-,1-propanoate
EINECS 203-322-1
Isoamyl propionate, natural, >=98%, FCC, FG
MolPort-003-959-960
1-Butanol, 3-methyl-, 1-propanoate
WE(4:0(3Me)/3:0)
IUPAC name3-methylbutyl propanoate
SMILESCCC(=O)OCCC(C)C
InchiInChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
FormulaC8H16O2
PubChem ID7772
Molweight144.214
LogP2.23
Atoms26
Bonds25
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCitrobacter Sp.n/aSchulz and Dickschat, 2007
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiTuber MelanosporumT. 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
BacteriaCitrobacter Sp.n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiTuber MelanosporumYes


2-methylpropyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Essigsaeureisobutylester
Isobutylacetat
Isobutylazetat
Acetate d'isobutyle
Isobutylester kyseliny octove
beta-Methylpropyl ethanoate
GJRQTCIYDGXPES-UHFFFAOYSA-N
Isobutyl ethanoate
ISOBUTYL ACETATE
isobutyl ester
Isobutyl Acetate Reagent Grade
Nat.Isobutyl Acetate
2-Methylpropyl ethanoate
Isobutyl acetate, analytical standard
2-Methylpropyl acetate
Acetic Acid Isobutyl Ester
iso-butyl acetate
ACMC-1BTHI
i-butyl acetate
.beta.-Methylpropyl ethanoate
AC1L1Q4F
Acetate d'isobutyle [French]
Isobutylester kyseliny octove [Czech]
7CR47FO6LF
Acetic acid, isobutyl ester
Isobutyl acetate (natural)
Isobutyl Acetate (Fragrance Grade)
KSC175M8L
7521AF
CHEMBL46999
NSC8035
SCHEMBL22678
UN1213
UNII-7CR47FO6LF
A0034
CTK0H5685
HSDB 609
Isobutyl acetate, 99%
Acetic acid, 2-methylpropyl ester
RL00429
LTBB002236
ZINC388187
2-Methyl-1-propyl acetate
DTXSID5026837
FEMA Number 2175
Isobutyl acetate, United States Pharmacopeia (USP) Reference Standard
LS-2847
NSC 8035
NSC-8035
OR034315
STL280347
UN 1213
ZB011344
CHEBI:50569
DSSTox_CID_6837
AN-42989
ANW-16135
CJ-03148
DSSTox_GSID_26837
FCH1112076
KB-52722
SC-25600
TRA0071737
2-Methyl-1-propanol, acetate
ACN-S002418
DSSTox_RID_78223
MFCD00008932
ZINC00388187
AI3-15305
RTR-002127
TR-002127
AKOS015901357
I14-1498
J-002396
BRN 1741909
FEMA No. 2175
FT-0621747
Tox21_201735
110-19-0
Isobutyl acetate, >=98%, FCC, FG
Isobutyl acetate, 98% 500ml
WLN: 1Y1 & 1OV1
MCULE-4530584087
NCGC00249107-01
NCGC00259284-01
CAS-110-19-0
EINECS 203-745-1
Isobutyl acetate [UN1213] [Flammable liquid]
Isobutyl acetate, natural, >=97%, FCC, FG
MolPort-001-787-808
Isobutyl acetate [UN1213] [Flammable liquid]
19682-EP2269975A2
19682-EP2269986A1
19682-EP2269997A2
19682-EP2270113A1
19682-EP2272537A2
19682-EP2272935A1
19682-EP2275415A2
19682-EP2275423A1
19682-EP2281821A1
19682-EP2287152A2
19682-EP2287154A1
19682-EP2305667A2
19682-EP2314576A1
19682-EP2380568A1
19682-EP2380873A1
4-02-00-00149 (Beilstein Handbook Reference)
InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H
IUPAC name2-methylpropyl acetate
SMILESCC(C)COC(=O)C
InchiInChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
FormulaC6H12O2
PubChem ID8038
Molweight116.16
LogP1.17
Atoms20
Bonds19
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

mVOC Specific Details

Volatilization
The Henry's Law constant for isobutyl acetate is reported as 4.54X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that isobutyl acetate 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 5.2 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 4.9 days(SRC). Isobutyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Isobutyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 17.8 mm Hg(3).
Literature: (1) Betterton EA; pp. 1-50 in Gas Pollut: Character Cycl., Nriagu JO ed., New York, NY: John Wiley and Sons (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressure Vol 2 C5-C7 Compounds. Houston, TX: Gulf Pub Co (1994)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of isobutyl acetate can be estimated to be 16(SRC). According to a classification scheme(2), this estimated Koc value suggests that isobutyl acetate is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Oct 20, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
17.8 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Volume 1 - C1 to C4 Compounds. Houston, TX: Gulf Publ Co. (1994)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiMuscodor Crispansn/aMitchell et al., 2010
BacteriaLactobacillus Salivarius DSM 20555 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaKlebsiella Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiPenicillium Commune PittDG18,MEAGC/MS
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MS
BacteriaLactobacillus Salivarius DSM 20555Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaKlebsiella Sp.n/an/a


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


Octan-2-one

Mass-Spectra

Compound Details

Synonymous names
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
RRAHBRHPVGNOSF-UHFFFAOYSA-N
Octanone
sec-Octanone
Hexyl methyl ketone
Methyl hexyl ketone
Metyhl Hexyl Ketone
octanone-2
2-Oxooctane
2-OCTANONE
2-octanon
Methyl n-hexyl ketone
n-Hexyl methyl ketone
AC1L1Q8Z
AC1Q2VT2
AC1Q5CI1
2-Octanone, analytical standard
ACMC-1BZO5
octane-2-oxide
Octan-2-one
octan-7-one
KSC176M5B
I854
2- octanone
SCHEMBL43776
NSC5936
CHEMBL18549
NSC3712
J2G84H29AF
O0038
CTK0H6650
NE10661
n-C6H13COCH3
RP19810
UNII-J2G84H29AF
2-octanone(Methyl Hexyl Ketone)
HSDB 5545
NSC-3712
NSC 3712
BBL011429
NSC-5936
SBB060387
AK116913
LS-2999
LP003936
2-Octanone (natural)
Jsp000838
STL146536
DTXSID4021927
FEMA Number 2802
A802298
ZINC1672808
CHEBI:87434
KB-69438
CJ-06140
CJ-27197
DA-16705
TRA0044944
AJ-29261
ANW-16240
AN-22644
MFCD00009540
BB_SC-6900
ACN-S002377
ZINC01672808
LMFA12000054
BDBM50028815
TR-002225
ST51046577
ST24031492
RTR-002225
AI3-05617
AKOS005720775
J-002527
I14-5856
FT-0613243
FEMA No. 2802
BRN 0635843
EN300-20060
2-Octanone, reagent grade, 98%
2-Octanone, >=98%, FG
111-13-7
MCULE-1152821440
EINECS 203-837-1
2-Octanone, natural, 98%, FG
MolPort-001-787-588
4-01-00-03339 (Beilstein Handbook Reference)
InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H
IUPAC nameoctan-2-one
SMILESCCCCCCC(=O)C
InchiInChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
FormulaC8H16O
PubChem ID8093
Molweight128.215
LogP2.59
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

mVOC Specific Details

Boiling Point
DegreeReference
173.5Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 737
Volatilization
The Henry's Law constant for 2-octanone was measured as 1.88X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that 2-octanone 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 5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 6 days(SRC). In water, 2-octanone had a measured volatilization flux of 40 g/min/sq m and a gas-film coefficient ratio of 0.554 at 20 deg C, indicating that volatilization from water does occur but that some attenuation of this process may be seen due to the gas-film interface(4). 2-Octanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Octanone is expected to volatilize from dry soil surfaces(SRC), based upon a vapor pressure of 1.35 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) Riddick JA et al; in Organic Solvents: Physical Properties and Methods of Purification. Techniques of Chemistry. 4th ed. NY,NY: Wiley-Interscience. 2: 352 (1986) (4) Rathbun RE, Tai DY; Chemosphere 13: 1009-23 (1984)
Soil Adsorption
The Koc of 2-octanone is estimated as 460(SRC), using a measured log Kow of 2.37(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-octanone is expected to have moderate mobility in soil(SRC).
Literature: (1) Hansch L et al; p. 49 in Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Amer Chem Soc, Washington, DC (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
1.35 mm Hg at 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. 352
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
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
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
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 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 MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaCyanobacterial Biofilmsn/aSchulz and Dickschat, 2007
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCollimonas Fungivorans Ter331Headspace trapping/GC-MS
BacteriaPhormidium Sp.n/an/a
BacteriaRivularia Sp.n/an/a
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
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
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-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 BorchiiNoneNoneYes
FungiTuber IndicumNoneNoneYes
FungiTuber MelanosporumYes
BacteriaCyanobacterial Biofilmsn/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS


Compound Details

Synonymous names
BKIMMITUMNQMOS-UHFFFAOYSA-N
NONANE
OyEEIe
nonan
Nonyl hydride
nonyl group
Nonane, analytical standard
AC1L1QCW
AC1Q2VWN
DD9
n-Nonane
n-nonyl radical
Fluorochemical surfactant, Zwitterionic / non-ionic
Heptane, ethyl-
KSC181E3H
Shellsol 140
CTK0I1233
HSDB 107
N0286
S0281
T9W3VH6G10
ACMC-2099ay
CHEMBL335900
Fluorochemical surfactant, anionic / non-ionic
LS-541
n-C9H20
Nonane, 99%
NSC72430
CCRIS 6081
LTBB002319
UNII-T9W3VH6G10
DTXSID9025796
Jsp000889
LP004031
LP067689
Nonane, anhydrous, >=99%
UN 1920
A802420
CHEBI:32892
DSSTox_CID_5796
ZINC1698517
ANW-16328
DSSTox_GSID_25796
NONANE MFC9 H20
NSC 72430
NSC-72430
SC-96410
TRA0006056
DSSTox_RID_77926
LMFA11000579
MFCD00009574
MFCD02099450
DB-041010
RTR-002319
TR-002319
AKOS015904046
W-108667
FT-0626750
FT-0631631
I14-17869
Nonane, ReagentPlus(R), 99%
Tox21_201479
Tox21_303148
111-84-2
CH3-[CH2]7-CH3
MCULE-1865327912
NCGC00091787-01
NCGC00091787-02
NCGC00257029-01
NCGC00259030-01
CAS-111-84-2
EINECS 203-913-4
32757-65-6
61193-19-9
66039-00-7
n-Nonane, 99% 100ml
MolPort-003-929-477
15417-EP2275407A1
15417-EP2275469A1
15417-EP2287940A1
15417-EP2289965A1
15417-EP2298828A1
15417-EP2301983A1
15417-EP2305683A1
15417-EP2308926A1
15417-EP2309564A1
15417-EP2311839A1
15417-EP2314589A1
15417-EP2316837A1
72705-EP2269986A1
72705-EP2277871A1
72705-EP2289509A2
72705-EP2292576A2
72705-EP2308492A1
72705-EP2371811A2
72705-EP2380568A1
178017-EP2277868A1
178017-EP2277869A1
178017-EP2277870A1
C8F3CAB9-DAF5-4085-84EB-07C0AB04D3A1
InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H
IUPAC namenonane
SMILESCCCCCCCCC
InchiInChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
FormulaC9H20
PubChem ID8141
Molweight128.259
LogP4.46
Atoms29
Bonds28
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for n-nonane is estimated as 3.4 atm-cu m/mole(SRC) derived from its vapor pressure, 4.45 mm Hg(1), and water solubility, 22 mg/L)(2). This Henry's Law constant indicates that n-nonane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.5 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 155 days if adsorption is considered(4). n-Nonane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-nonane from dry soil surfaces may exist(SRC) based upon the vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Riddick JA et al; Techniques of Chemistry. 4th ed. Volume II. Organic Solvents. New York, NY: John Wiley and Sons (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
The Koc of n-nonane is estimated as 8.0X10+4(SRC), using a log Kow of 5.65(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-nonane is expected to be immobile in soil. Freundlich absorption coefficients of log 4.50 and log 4.01 were measured in Oberlausitz lignite (11.1% moisture content; 53.5 wt% carbon content; 0.6 wt % nitrogen content) and Pahokee peat soil (10.2% moisture content; 46.1 wt% carbon content; 3.3 wt % nitrogen content), respectively(4).
Literature: (1) Sangster J; LOGKOW Database. A databank of evaluated octanol-water partition coefficients (Log P). Available from, as of Oct 30, 2013: http://logkow.cisti.nrc.ca/logkow/search.html (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Oct 30, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Endo S et al; Environ Sci Technol 42): 5897-5903 (2008)
Vapor Pressure
PressureReference
4.45 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
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
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
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 MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaShewanella Algae YM16inhibits mycelial growth of Aspergillus flavus and germination of Aspergillus flavus' conidiasea sediment in east China coastGong et al., 2015
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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiGanoderma LucidumnaGC/MSNo
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
BacteriaMicrobacterium Oxydansn/an/a
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaSerratia Marcescensn/an/a
BacteriaShewanella Algae YM16NA mediumSPME-GC/MSYes
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a


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


Hexan-2-one

Mass-Spectra

Compound Details

Synonymous names
Propylacetone
QQZOPKMRPOGIEB-UHFFFAOYSA-N
Hexanone
2-hexanone_GurudeebanSatyavani
MBK|
MNBK
MBK
Butyl methyl ketone
Methyl butyl ketone
hexane one
2-Oxohexane
Hexanone-2
2-HEXANONE
2-hexanal
Methyl N-butyl ketone
methyl-4-pentanone
n-Butyl methyl ketone
Ketone, butyl methyl
AC1L1XO0
2-Hexanone, analytical standard
6QDY60NH6N
AC1Q2V81
Butanone, ethyl-
2 -hexanone
KSC223M0P
hexane-2-one
Hexan-2-one
SCHEMBL43282
UNII-6QDY60NH6N
7510AF
n-C4H9COCH3
HMDB05842
HSDB 543
CTK1C3607
STR04219
CHEMBL195861
2-Hexanone Methyl n-butyl ketone
ACMC-209mb7
RP18709
CCRIS 8810
DTXSID0022068
OR010868
LP027947
BBL011434
STL146542
SBB061262
OR290906
ZINC2034597
A832195
A801945
CHEBI:89206
AN-21543
ANW-33185
CJ-31901
LS-75436
CJ-07522
MFCD00009482
BB_SC-6917
LMFA12000048
ZINC02034597
KB-171983
ST51047300
DB-003271
TR-020540
RTR-020540
J-509559
I14-4180
AKOS000118992
FT-0612492
BRN 1737676
TRA-0205942
2-Hexanone, reagent grade, 98%
F0001-1552
591-78-6
MCULE-3554390184
EINECS 209-731-1
30637-87-7
2-Hexanone, 98% 10g
MolPort-001-759-240
74377-EP2281821A1
74377-EP2269986A1
74377-EP2308857A1
74377-EP2380568A1
26072-EP2314558A1
74378-EP2308857A1
26072-EP2287159A1
2-Hexanone, purum, >=96.0% (GC)
4-01-00-03298 (Beilstein Handbook Reference)
InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H
IUPAC namehexan-2-one
SMILESCCCCC(=O)C
InchiInChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
FormulaC6H12O
PubChem ID11583
Molweight100.161
LogP1.7
Atoms19
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-hexanone is estimated as 9.3X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 11.6 mm Hg(1), and water solubility, 17,200 mg/L(2). This Henry's Law constant indicates that 2-hexanone 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 7 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 7 days(SRC). 2-Hexanone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 2-hexanone from dry soil surfaces may exist(SRC) based upon a vapor pressure of 11.6 mm Hg(1).
Literature: (1) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification 4th ed NY,NY: Wiley Interscience (1986) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 301 (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 2-hexanone is estimated as 134(SRC), using a log Kow of 1.38(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-hexanone is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington,DC: Amer Chem Soc p. 24 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
11.6 mm Hg at 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.
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
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
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiTuber MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaKlebsiella Sp.n/aSchulz and Dickschat, 2007
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
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
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
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiTuber MelanosporumYes
BacteriaKlebsiella Sp.n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS


Tridecan-2-one

Mass-Spectra

Compound Details

Synonymous names
TRIDECANONE
CYIFVRUOHKNECG-UHFFFAOYSA-N
Hendecyl methyl ketone
Mathyl undecyl kepoje
Methyl undecyl ketone
2-TRIDECANONE
2-Tridecankje
Tridecanone-2
2TD
Methyl n-undecyl ketone
ACMC-1AQBG
AC1L1XR9
Tridecan-2-one
H645
KSC270G4R
5Q35VHX26K
CTK1H0348
CHEMBL480097
NSC14763
SCHEMBL119126
2-Tridecanone (natural)
UNII-5Q35VHX26K
LP001439
LS-1417
DTXSID4022070
ZINC1653218
DSSTox_CID_2070
2-Tridecanone, 99%
CHEBI:77928
A832256
DSSTox_GSID_22070
EBD2211689
TRA0066951
AB1006140
CC-12003
NSC-14763
NSC 14763
KB-26232
AK-95269
AN-21550
AX8237196
ANW-33220
MFCD00008968
LMFA12000058
C-28181
DSSTox_RID_76479
DB-003333
TR-020580
ST51055389
AI3-04238
RTR-020580
ST24026018
AKOS009158653
W-105331
I14-6312
FT-0613458
FEMA No. 3388
2-Tridecanone, >=96%, FG
Tox21_301838
593-08-8
NCGC00255260-01
CAS-593-08-8
EINECS 209-784-0
MolPort-003-927-112
2-Tridecanone, purum, >=97.0% (GC)
IUPAC nametridecan-2-one
SMILESCCCCCCCCCCCC(=O)C
InchiInChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
FormulaC13H26O
PubChem ID11622
Molweight198.35
LogP4.81
Atoms40
Bonds39
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937atriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBacillus Subtilis GB03triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
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 Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
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 Minutissimum ATCC 23348clinical isolate,trunk of adult femaleLemfack 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 ColiNational collection of type cultures (NCTC) UKTait et al., 2014
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 OP50n/aBlom et al., 2011
BacteriaKlebsiella Pneumoniaen/aElgaali 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
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
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaPlectonema Notatumn/aHoeckelmann et al., 2004
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Brassicacearum USB2104narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaPseudomonas Putida USB2105narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
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
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 HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Proteamaculans 568n/aWeise et al., 2014
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
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
FungiPleurotus CystidiosusnanaUsami et al., 2014
BacteriaCytophaga-Flavobacterium-Bacteroides (CFB)n/aSchulz and Dickschat, 2007
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10044n/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
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
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 B-569AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBacillus Subtilis GB03Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Andropogonis LMG 2129AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
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 14190LBHeadspace 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 Lata LMG 22485AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCitrobacter Freundii ATCC 33128TS brothGC-MS SPMEyes
BacteriaCorynebacterium Minutissimum ATCC 23348brain 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 brothGC-FIDno
BacteriaEscherichia Coli ATCC 25922TS brothGC-MS SPMEyes
BacteriaEscherichia Coli OP50MR-VP and AngleHeadspace 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 11955TS brothGC-MS SPMEyes
BacteriaLeuconostoc Mesenteroides ATCC 8086TS brothGC-MS SPMEyes
BacteriaPhormidium Sp.n/an/a
BacteriaPlectonema Notatumn/an/a
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Brassicacearum USB2104King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Putida USB2105King's B AgarSPME-GC/MSNo
BacteriaRivularia Sp.n/an/a
BacteriaSalmonella Paratyphi KYTS brothGC-MS SPMEyes
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Marcescens MG1LBHeadspace 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 HRO-C48AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14LB and MSHeadspace 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
BacteriaShigella Sonnei ATCCV 25931TS brothGC-MS SPMEyes
BacteriaStreptococcus Thermophilus ATCC 14485TS brothGC-MS SPMEyes
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
BacteriaCytophaga-Flavobacterium-Bacteroides (CFB)n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10044n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS


2-methylbutyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Aceticacidmethylbutylester
XHIUFYZDQBSEMF-UHFFFAOYSA-N
XHIUFYZDQBSEMF-UHFFFAOYSA-
2-methylbutanol acetate
Active amyl acetate
2-METHYLBUTYL ACETATE
2-Methybutyl acetate
2-Methylbutyl acetate, analytical standard
2-methyl butyl acetate
Acetic acid 2-methylbutyl ester
AC1L1Z39
Nat.d-2-Methylbutyl Acetate
SCHEMBL309720
ACMC-209n3q
2-Methylbutyl acetate (natural)
CHEMBL3188103
DTXSID2027254
LS-2911
OR020289
OR129998
2-Methyl-1-butyl acetate
CHEBI:50585
DSSTox_CID_7254
ANW-34212
TL8004149
AN-22018
FCH1117799
DSSTox_GSID_27254
MFCD00040494
DSSTox_RID_78371
C-54417
TR-021470
RTR-021470
AKOS015902767
FEMA No. 3644
FT-0628830
I14-19357
Tox21_200883
624-41-9
2-Methylbutyl acetate, 99%, FG
1-Butanol, 2-methyl-, acetate
NCGC00258437-01
NCGC00248864-01
2-Methylbutyl acetate, natural, >=95%, FG
EINECS 210-843-8
CAS-624-41-9
1-Butanol, 2-methyl-,1-acetate
129829-14-7
MolPort-003-960-151
1-Butanol, 2-methyl-, 1-acetate
InChI=1/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3
IUPAC name2-methylbutyl acetate
SMILESCCC(C)COC(=O)C
InchiInChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3
FormulaC7H14O2
PubChem ID12209
Molweight130.187
LogP1.61
Atoms23
Bonds22
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiMuscodor Fengyangensis (ZJLQ374)n/aZhejiang Province of Southeast ChinaZhang et al., 2010
BacteriaKlebsiella Sp.n/aSchulz and Dickschat, 2007
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiTuber Aestivum March et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiMuscodor Fengyangensis (ZJLQ374)potato dextrose agarThe MVOCs emitted by the mycelia of Muscodor were investigated by Solid phase microextraction/Gas chromatograph/Mass spectra (SPME/GC/MS).
BacteriaKlebsiella Sp.n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiTuber AestivumPressure balanced head-space sampling and GC/TOF-MSNo


Decan-2-one

Mass-Spectra

Compound Details

Synonymous names
ZAJNGDIORYACQU-UHFFFAOYSA-N
METHYL OCTYL KETONE
Octyl methyl ketone
2-Decanone
ACMC-1BHWZ
Methyl n-octyl ketone
2-Decanone, analytical standard
GX543OLT0R
AC1L209A
Decan-2-one
UNII-GX543OLT0R
0702AC
CHEMBL47127
D1643
CTK2F5116
SCHEMBL103053
n-C8H17COCH3
VZ34650
DTXSID9022104
LP068921
AK113875
CHEBI:77929
ZINC2031407
A836446
DSSTox_CID_2104
CC-10373
2-Decanone, >=98%
DSSTox_GSID_22104
AX8074268
ANW-35643
KB-23510
TRA0079707
AN-47237
LS-59391
TL8004852
ST2419217
SC-88897
BDBM50409665
2-Decanone, 98%
UNII-3Z25263NT0 component ZAJNGDIORYACQU-UHFFFAOYSA-N
LMFA12000044
C-03595
MFCD00009571
ST51056583
DB-003265
TR-023078
RTR-023078
S14-1005
AKOS009158912
FT-0612135
BRN 1747463
Tox21_303799
693-54-9
NCGC00357084-01
EINECS 211-752-6
2-Decanone, 97% 5g
CAS-693-54-9
MolPort-001-787-992
4-01-00-03367 (Beilstein Handbook Reference)
IUPAC namedecan-2-one
SMILESCCCCCCCCC(=O)C
InchiInChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3
FormulaC10H20O
PubChem ID12741
Molweight156.269
LogP3.47
Atoms31
Bonds30
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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 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 Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/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 Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Thailandensis LMG 20219n/aBlom et al., 2011
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaCollimonas Pratensis TER91narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens Db11n/aWeise et al., 2014
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
BacteriaCyanobacterial Biofilmsn/aSchulz and Dickschat, 2007
BacteriaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
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 2129LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980MR-VPHeadspace 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 Caribensis LMG 18531LB 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, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
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 14190LB and MR-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 Kururiensis LMG 19447LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485LB 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 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 21822LB 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, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCellulomonas Uda LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCollimonas Pratensis TER91sand containing artificial root exudatesGC/MSNo
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaPhormidium Sp.n/an/a
BacteriaPseudomonas ChlororaphisMR-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
BacteriaRivularia Sp.n/an/a
BacteriaSerratia Entomophilia A1MO2LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Marcescens MG1LB, 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 HRO-C48LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14LB, 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 PRI-2Csand containing artificial root exudatesGC/MSNo
FungiSpongiporus LeucomallellusnaGC/MSNo
BacteriaCyanobacterial Biofilmsn/an/a
BacteriaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMS
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS


Nonan-2-one

Mass-Spectra

Compound Details

Synonymous names
VKCYHJWLYTUGCC-UHFFFAOYSA-N
Nonanone
beta-Nonanone
Methyl heptyl ketone
Heptyl methyl ketone
AC1Q2VVN
2-NONANONE
NONANONE-2
Ketone, heptyl methyl
n-HEPTYL METHYL KETONE
METHYL N-HEPTYL KETONE
ZE5K73YN2Z
2-Nonanone, analytical standard
KSC220E7J
AC1L217X
.beta.-Nonanone
Nonan-2-one
ACMC-209pnb
UNII-ZE5K73YN2Z
N0293
CTK1C0274
SCHEMBL103970
n-C7H15COCH3
NE10665
NSC14760
RL05133
SCHEMBL626185
WLN: 7V1
SBB061540
DTXSID2022125
CHEMBL2228473
SCHEMBL4089642
STL146543
BBL011435
2-Nonanone (natural)
LS-2987
AK325631
LP084665
ZINC1653216
A840259
CHEBI:77927
DSSTox_CID_2125
KB-25771
AN-20502
ANW-37509
TRA0044632
NSC-14760
NSC 14760
DSSTox_GSID_22125
2-Nonanone, >=99%
LMFA12000052
MFCD00009553
BB_SC-6918
RTR-025712
ST51047545
TR-025712
AKOS005720803
I14-4192
FEMA No. 2785
FT-0658401
BRN 1743645
EN300-19772
Tox21_303845
821-55-6
NCGC00357115-01
MCULE-9635928766
EINECS 212-480-0
CAS-821-55-6
30642-09-2
2-Nonanone, >=99%, FCC, FG
MolPort-001-787-669
2-Nonanone, natural, >=97%, FCC, FG
InChI=1/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H
IUPAC namenonan-2-one
SMILESCCCCCCCC(=O)C
InchiInChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
FormulaC9H18O
PubChem ID13187
Molweight142.242
LogP3.03
Atoms28
Bonds27
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAcinetobacter Johnsonii ATCC 9036American 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
BacteriaAlcaligenes Faecalis YMF3·00172nanaSu et al., 2016
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
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
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/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 6993n/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
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaCarnobacterium Maltaromaticumn/aErcolini et al., 2009
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
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
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
BacteriaEscherichia Colin/aSiripatrawan et al., 2008
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 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 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 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 212nanaPogačić et al., 2016
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudomonas Aeruginosa PA01nanaBriard et al., 2016
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/aBlom et al., 2011
BacteriaPseudomonas Chlororaphis 450inhibits growth of Agrobacterium tumefaciens C58, Synechococcus sp. PCC 7942 and Rhizoctonia solani, kills Caenorhabditis elegansRhizosphere of maize, Kiev region, UkrainePopova et al., 2014
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 Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
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 Liquefaciens SM 1302nasoil, water, plants; digestive tracts of rodents, insects, fish, humansSchoeller et al., 1997
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
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
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 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
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 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
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
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
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 IndicumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaProteus Hauseri JN092591Nematicidal activitycow dungXU et al., 2015
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
BacteriaSerratia Sp.Might be involved in inhibition of fungal growth.Schulz and Dickschat, 2007
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiCladosporium CladosporiodesHedlund et al 1995
FungiCladosporium HerbarumHedlund et al 1995
FungiPenicillium SpinulosumHedlund et al 1995
FungiTrichoderma Aureoviride IMI 91968n/aA.Bruce et al., 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAcinetobacter Johnsonii ATCC 9036TS brothGC-MS SPMEyes
BacteriaAlcaligenes Faecalis YMF3·00172LB mediumSPME-GC/MSNo
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
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
BacteriaBurkholderia Andropogonis LMG 2129LB and MR-VPHeadspace 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 Caribensis LMG 18531LB 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 2155MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222MR-VP and MSHeadspace 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 and MSHeadspace 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 2216 LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
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 2196 LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
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 20598MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993LBHeadspace 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 22487LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822 LB, 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 Terricola LMG 20594 LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaCarnobacterium Maltaromaticumn/an/a
BacteriaChromobacterium Violaceum CV0 LB 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
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
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
BacteriaEscherichia ColiSuper broth made up of tryptone, yeast, NaClHS-SPME/GC-MS
BacteriaEscherichia Coli ATCC 25922TS brothGC-MS SPMEyes
BacteriaEscherichia Coli ATCC15547TS brothGC-MS Super Qno
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 11955TS brothGC-MS SPMEyes
BacteriaLactobacillus Rhamnosus LSL 212curd-based broth mediumGC/MSYes
BacteriaMicrobacterium Oxydansn/an/a
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaPandoraea Norimbergensis LMG 18379LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudomonas Aeruginosa PA01minimal medium/ Brian mediumSPME-GC/MSNo
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 Chlororaphis LB, 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 Chlororaphis 450LB mediumSPME-GC/MSNo
BacteriaPseudomonas Fluorescens ATCC 13525TS brothGC-MS SPMEyes
BacteriaPseudomonas Fluorescens WCS 417r LB 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 ISOf LB 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 Syringae S22LB mediumGC/MSYes
BacteriaSchewanella Putrefaciens ATCC 8071TS brothGC-MS SPMEyes
BacteriaSerratia Entomophilia A1MO2LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Liquefaciens SM 1302AB medium + 1% citrateGC-FID,GC/MS
BacteriaSerratia Marcescensn/an/a
BacteriaSerratia Marcescens MG1LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48LB and MR-VP Headspace 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 MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aLB and MR-VP Headspace 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 Sonnei ATCCV 25931TS brothGC-MS SPMEyes
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 Thermophilus ATCC 14485TS brothGC-MS SPMEyes
BacteriaStreptomyces Lateritiusn/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
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
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 IndicumYes
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaProteus Hauseri JN092591LB liquidSPME-GC/MS
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaSerratia Sp.n/an/a
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiCladosporium CladosporiodesGC-MSno
FungiCladosporium HerbarumGC-MSno
FungiPenicillium SpinulosumGC-MSno
FungiTrichoderma Aureoviride IMI 91968low nutrient media (containing phenylalanin)T. aureoviride was cultured on low nutrient media (LNM) containing phenylalanine. LNM had a carbon:nitrogen ratio similar to that typically found in wood. The cultures were covered and incubated for 7 days at 25°C.


6-methylheptan-2-one

Mass-Spectra

Compound Details

Synonymous names
DPLGXGDPPMLJHN-UHFFFAOYSA-N
DPLGXGDPPMLJHN-UHFFFAOYSA-
Methyl isohexyl ketone
Methyl 4-Methylpentyl Ketone
Methyl 4-methylpentyl ketone|
AC1L220C
5697AC
M0700
CTK3I7994
2-Methyl-6-heptanone
NE19956
ACMC-209ri4
NSC39665
6-Methylheptan-2-one
SCHEMBL130602
6-METHYL-2-HEPTANONE
N203Q7UI56
AK116690
OR037481
DTXSID7061302
LP022274
UNII-N203Q7UI56
ZINC1671497
6-Methyl-2-heptanone, AldrichCPR
6-methyl-heptan-2-one
AB1008387
ANW-39914
NSC-39665
NSC 39665
AJ-29215
LMFA12000041
MFCD00026527
KB-249181
TR-033116
AKOS009157571
W-109100
FT-0621212
2-Heptanone, 6-methyl-
928-68-7
MCULE-7256575819
EINECS 213-179-7
MolPort-003-913-787
InChI=1/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
IUPAC name6-methylheptan-2-one
SMILESCC(C)CCCC(=O)C
InchiInChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
FormulaC8H16O
PubChem ID13572
Molweight128.215
LogP2.43
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones ketone

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAspergillus Vesicolorcompost Fischer et al. 2016
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCyanobacterian/aHoeckelmann et al., 2004
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise 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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAspergillus Vesicoloryest extract sucroseTenax/GC-MSno
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCyanobacterian/an/a
BacteriaPhormidium Sp.n/an/a
BacteriaRivularia Sp.n/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-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


Undecan-2-ol

Mass-Spectra

Compound Details

Synonymous names
METHYLNONYLCARBINOL
XMUJIPOFTAHSOK-UHFFFAOYSA-N
2-Hydroxyundecane
Methyl nonyl carbinol
sec-Undecyl Alcohol
2-Hendecanol
2-UNDECANOL
AC1L25WX
Undecan-2-ol
Undecylic alcohol, sec-
5913AF
ACMC-209dse
CTK0H8430
U0027
SCHEMBL378851
DTXSID2058673
OR002404
AK176191
CHEBI:77930
ANW-22140
AN-20670
MFCD00021958
LMFA05000621
TC-110885
AI3-35680
AKOS009159106
J-010198
FT-0613465
FT-0613464
FEMA No. 3246
I14-18381
2-Undecanol, 97%, FG
1653-30-1
EINECS 216-722-6
113666-64-1
MolPort-001-783-215
2-Undecanol, >=98.0% (GC)
IUPAC nameundecan-2-ol
SMILESCCCCCCCCCC(C)O
InchiInChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3
FormulaC11H24O
PubChem ID15448
Molweight172.312
LogP3.89
Atoms36
Bonds35
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols Alcohol

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
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
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS


Dodecan-2-one

Mass-Spectra

Compound Details

Synonymous names
Dodecanone
LSKONYYRONEBKA-UHFFFAOYSA-N
METHYL DECYL KETONE
Decyl methyl ketone
AC1L2KLW
2-Dodecanone
P5CN8YSV3P
n-DECYL METHYL KETONE
2-Dodecanone, analytical reference material
ACMC-1B2VE
UNII-P5CN8YSV3P
Dodecan-2-one
L256
CTK1B6800
D1862
Dodecanone-(2)
SCHEMBL103221
VZ34657
CHEMBL2228472
LP086318
AK113869
DTXSID4022236
ZINC2034113
CHEBI:89284
A833406
AX8074416
ANW-33935
ST2419267
SC-96546
C-52420
LMFA12000163
MFCD00015064
TC-122680
ST50410257
KB-251723
LS-184952
AI3-28136
AKOS009158766
I14-6313
FT-0612190
6175-49-1
NCGC00166062-01
MCULE-3936750617
EINECS 228-222-5
35655-31-3
MolPort-003-912-951
2-Dodecanone, >=97.0% (GC)
IUPAC namedodecan-2-one
SMILESCCCCCCCCCCC(=O)C
InchiInChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3
FormulaC12H24O
PubChem ID22556
Molweight184.323
LogP4.36
Atoms37
Bonds36
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBurkholderia Ambifaria LMG 19182Groenhagen et al., 2013
BacteriaSerratia Marcescens Db11n/aWeise et al., 2014
BacteriaSerratia Plymuthica 4Rx13n/aWeise et al., 2014
BacteriaSerratia Proteamaculans 568n/aWeise et al., 2014
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaCytophaga-Flavobacterium-Bacteroides (CFB)n/aSchulz and Dickschat, 2007
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaSerratia Sp.n/aSchulz and Dickschat, 2007
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt ExtractYes
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica 4Rx13NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans 568NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides (CFB)n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaSerratia Sp.n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS


2,3,5-trimethylpyrazine

Mass-Spectra

Compound Details

Synonymous names
TRIMETHYLPYRAZINE
IAEGWXHKWJGQAZ-UHFFFAOYSA-N
trimethyl pyrazine
AC1L1BXH
Q8PR0W8TIT
Pyrazine, trimethyl-
PubChem8613
UNII-Q8PR0W8TIT
KSC491G1B
ACMC-1BY58
7269AA
CTK3J1310
SCHEMBL107646
VP40007
CHEMBL320146
2,3,6-Trimethylpyrazine
2,3,5-Trimethylpyrazine
ZINC406999
CCRIS 2932
AK114354
LS-3140
ZB013735
HE143577
HE000396
DTXSID1047075
FCH1115105
SC-57940
DSSTox_GSID_47075
KB-16610
TRA0080217
AJ-22552
CJ-04110
CC-06738
AN-17422
ANW-21023
AX8010043
2,3,5-Trimethylpyrazine, analytical standard
AC-10654
DSSTox_CID_27075
MFCD00006145
C-00829
2,3,5-Trimethyl-pyrazine
2,3,5-Trimethyl pyrazine
ZINC00406999
DSSTox_RID_82089
ST51038047
ST24032258
TR-005827
RTR-005827
AI3-34442
DB-003800
Q-100171
AKOS015842577
I14-0728
FEMA No. 3244
FT-0609461
BRN 0002423
Pyrazine, 2,3,5-trimethyl
Tox21_302314
2,3,5-Trimethylpyrazine, 99%
MCULE-8809596878
Pyrazine, 2,3,5-trimethyl-
NCGC00256135-01
2,3,5-Trimethyl pyrazine (natural)
EINECS 238-712-0
14667-55-1
124765-77-1
CAS-14667-55-1
MolPort-002-497-752
2,3,5-Trimethylpyrazine, natural, >=95%, FG
2,3,5-Trimethylpyrazine, >=99%, FCC, FG
InChI=1/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H
IUPAC name2,3,5-trimethylpyrazine
SMILESCC1=CN=C(C(=N1)C)C
InchiInChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
FormulaC7H10N2
PubChem ID26808
Molweight122.171
LogP-0.07
Atoms19
Bonds19
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationPyrazines nitrogen compounds heterocyclic compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCytophaga-Flavobacteria-Bacteroides GroupIt is involved in fruit fly attraction to bacteria.Schulz and Dickschat, 2007
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
BacteriaBacillus Simplexn/aGu et al., 2007
BacteriaBacillus Subtilisn/aGu et al., 2007
BacteriaBacillus Weihenstephanensisn/aGu et al., 2007
BacteriaMicrobacterium Oxydansn/aGu et al., 2007
BacteriaSerratia Marcescensn/aGu et al., 2007
BacteriaStenotrophomonas Maltophilian/aGu et al., 2007
BacteriaStreptomyces Lateritiusn/aGu et al., 2007
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
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 10044n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10141n/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
BacteriaEnterobacter AgglomeransRobacker and Lauzon 2002
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaPseudomonas Chlororaphis R47narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Fluorescens R76narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S24naphyllosphere 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
Fungi Aspergillus Sp.Dickschat 2024
Fungi Fusarium Sp.Dickschat 2019
FungiPleurotus CystidiosusnanaUsami et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCytophaga-Flavobacteria-Bacteroides Groupn/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
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
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
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10044n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10141n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaEnterobacter Agglomeransno
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
BacteriaPseudomonas Chlororaphis R47LB mediumGC/MSYes
BacteriaPseudomonas Fluorescens R76LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S24LB 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
Fungi Aspergillus Sp.no
Fungi Fusarium Sp.no
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo


5-methylheptan-2-one

Mass-Spectra

Compound Details

Synonymous names
WYDAUGNQLUXTFB-UHFFFAOYSA-N
AC1L1GG7
CTK0I0105
5-METHYL-2-HEPTANONE
5-methylheptan-2-one
SCHEMBL408474
OR031520
5-methyl-heptan-2-one
KB-43710
LMFA12000050
AKOS011384478
2-Heptanone, 5-methyl-
FT-0692773
Z2380469137
18217-12-4
MolPort-013-812-341
IUPAC name5-methylheptan-2-one
SMILESCCC(C)CCC(=O)C
InchiInChI=1S/C8H16O/c1-4-7(2)5-6-8(3)9/h7H,4-6H2,1-3H3
FormulaC8H16O
PubChem ID28965
Molweight128.215
LogP2.43
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS