Results for:
chemical Classification: Ester

S-methyl Ethanethioate

Compound Details

Synonymous names
Methylthioacetate
Methyl thiolacetate
Methanethiol acetate
methyl ethanethioate
S-METHYLTHIOACETATE
OATSQCXMYKYFQO-UHFFFAOYSA-N
S-Methyl ethanethioate
S-Methyl thioacetate
AC1L2KFM
S-Methyl thioacetate, AldrichCPR
S-Methyl ethanethioate #
Thioacetic acid S-methyl ester
Ethanethioic acid, methyl ester
AC1Q68RR
ACMC-1BTZ5
PF2D4MWX79
KSC493A2H
Ethanethioic acid, S-methyl ester
UNII-PF2D4MWX79
M2286
CTK3J3023
CH3C(O)SCH3
FCH918358
OR031401
OR224946
OR224947
DTXSID3073264
ZINC2004049
CHEBI:51280
CJ-07327
1-(methylsulfanyl)ethan-1-one
AB1006061
AN-49402
CJ-30959
ZINC02004049
MFCD00014989
Ethanethioic acid,S-methyl ester (9CI)
RT-001199
Q-100182
I09-0174
AKOS006229807
FT-0659567
Acetic acid, thio-, S-methyl ester
S-Methyl thioacetate, natural, >=96%, FG
1534-08-3
EINECS 216-252-1
MolPort-006-113-372
InChI=1/C3H6OS/c1-3(4)5-2/h1-2H
Microorganism:

Yes

IUPAC nameS-methyl ethanethioate
SMILESCC(=O)SC
InchiInChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
FormulaC3H6OS
PubChem ID73750
Molweight90.14
LogP0.68
Atoms11
Bonds10
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationThioesters Ester sulfur compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus IFO 13014n/aSchoeller et al., 2002
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/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 ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus IFO 12382n/aSchoeller et al., 2002
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaJanthinobacterium Sp. AD80nanaTyc et al., 2015
BacteriaPseudomonas Chlororaphis 450naRhizosphere of maize, Kiev region, UkrainePopova et al., 2014
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaAMI 386nabreathing zone of a waste collection workerWilkins, 1996
BacteriaBrevibacterium Linensn/aSchulz and Dickschat, 2007
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis TER91narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaLactococcus Lactisn/aSchulz and Dickschat, 2007
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaStreptomyces Albidoflavusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236nasoilWilkins, 1996
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
BacteriaThermoactinomyces Vulgaris DSM 43016nasoilWilkins, 1996
BacteriaClostridium Difficile R002nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R005nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R013nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R014/R020nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R026nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R027nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R078nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R087nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
BacteriaClostridium Difficile R107nastool specimens, from patients infected with clostridium difficileKuppusami et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaStreptomyces Albidoflavus AMI 246Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Albus IFO 13014Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Coelicolor DSM 40233Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Diastatochromogenes ETH 18822Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus ATCC 23345Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ETH 1666Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Rishiriensis AMI 224Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Thermoviolaceus IFO 12382Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaJanthinobacterium Sp. AD80Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaPseudomonas Chlororaphis 450LB mediumSPME-GC/MSNo
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaAMI 386Nutrient agar CM3 + 50mg/l actidioneGC/MS
BacteriaBrevibacterium Linensn/an/a
BacteriaCollimonas Fungivorans Ter331Headspace trapping/GC-MS
BacteriaCollimonas Pratensis TER91sand containing artificial root exudatesGC/MSNo
BacteriaLactococcus Lactisn/an/a
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaStreptomyces Albidoflavusn/an/a
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236Nutrient agar CM3GC/MS
BacteriaStreptomyces Spp.n/an/a
BacteriaThermoactinomyces Vulgaris DSM 43016Nutrient agar CM3GC/MS
BacteriaClostridium Difficile R002brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R005brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R013brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R014/R020brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R026brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R027brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R078brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R087brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo
BacteriaClostridium Difficile R107brain heart infusion agar with 7% horse bloodPTR-ToF-MSNo


Ethyl Butanoate

Mass-Spectra

Compound Details

Synonymous names
OBNCKNCVKJNDBV-UHFFFAOYSA-N
Ethyl butanoate
ETHYL BUTYRATE
Ethyl Butyrate Natural
Butyric ether
Butyric ethee
Butyric ester
Butyric acid ethyl
Ethyl butyrate, analytical standard
Ethyl n-butyrate
Ethyl n-butanoate
Butanoicacid, ethyl ester
Butanoic acid ethyl ester
AC1L1PHR
Butanoic acid ethyl estee
Butyric acid ethyl estee
Butyric acid ethyl ester
Ethyl ester of butanoic acid
AC1Q2UI5
Nat. Ethyl Butyrate
Butanoic acid, ethyl ester
SCHEMBL6115
UFD2LZ005D
n-Butyric acid ethyl ester
Butyric acid, ethyl ester
KSC489Q2R
Ethyl butyrate (natural)
NSC8857
7520AF
CHEMBL44800
UNII-UFD2LZ005D
UN1180
CTK3I9828
HSDB 406
B0759
Ethyl butyrate, 99%
NE34239
RP19237
ACMC-2098gq
LTBB002248
WLN: 3VO2
ZINC404390
CCRIS 6554
DTXSID6040111
LS-2361
UN 1180
Jsp000519
NSC 8857
NSC-8857
FEMA Number 2427
OR033993
OR197129
ZB013520
OR197602
CHEBI:88764
ANW-15240
CJ-04029
AN-17343
DSSTox_GSID_40111
SC-26823
KB-77231
DSSTox_RID_79440
MFCD00009394
DSSTox_CID_20111
LMFA07010874
ZINC00404390
RTR-001152
TR-001152
AI3-18427
J-001444
AKOS008948342
I14-2578
FT-0623347
BRN 0506331
FEMA No. 2427
TRA-0207104
Tox21_300065
F0001-0107
105-54-4
NCGC00247893-01
NCGC00253968-01
Ethyl butyrate, >=98%, FCC, FG
MCULE-9977024136
CAS-105-54-4
EINECS 203-306-4
Ethyl butyrate [UN1180] [Flammable liquid]
Ethyl butyrate, natural, >=98%, FCC, FG
MolPort-001-783-797
Ethyl butyrate [UN1180] [Flammable liquid]
4-02-00-00787 (Beilstein Handbook Reference)
InChI=1/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H
Microorganism:

Yes

IUPAC nameethyl butanoate
SMILESCCCC(=O)OCC
InchiInChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
FormulaC6H12O2
PubChem ID7762
Molweight116.16
LogP1.42
Atoms20
Bonds19
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters Ester

mVOC Specific Details

Volatilization
The Henry's Law constant for ethyl n-butyrate is estimated as 4.4X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 14.0 mm Hg(1), and water solubility, 4,900 mg/L(2). This Henry's Law constant indicates that ethyl n-butyrate 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 5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5 days(SRC). Ethyl n-butyrate's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of ethyl n-butyrate from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Compounds Am Inst Chem Eng (1995) (2) Riddick JA et al; Organic Solvents New York, NY: John Wiley & Sons Inc. (1984) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of ethyl n-butyrate can be estimated to be 20(SRC). According to a classification scheme(2), this estimated Koc value suggests that ethyl n-butyrate is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 13, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
14.0 mm Hg at 20 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1995.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaEscherichia Colin/aHettinga et al., 2008
BacteriaKlebsiella Sp.n/aSchulz and Dickschat, 2007
BacteriaLeuconostoc Mesenteroides Subsp. Cremoris CIRM1303nagoat cheesePogačić et al., 2016
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
FungiGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2017
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaEscherichia Colimilk of cowsHettinga et al 2010
BacteriaStreptococcus Dysgalactiaen/aHettinga et al., 2008
BacteriaStreptococcus Uberisn/aHettinga et al., 2008
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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
BacteriaCollimonas Fungivorans Ter331Headspace trapping/GC-MS
BacteriaEscherichia ColiMilkHS-SPME/GC-MS
BacteriaKlebsiella Sp.n/an/a
BacteriaLeuconostoc Mesenteroides Subsp. Cremoris CIRM1303curd-based broth mediumGC/MSYes
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
FungiGeotrichum Candidummedium 863SPME-GC-MSyes
FungiPenicillium Commune PittMEAGC/MS
BacteriaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS
BacteriaEscherichia ColiGCMS DSQno
BacteriaStreptococcus DysgalactiaeMilkHS-SPME/GC-MS
BacteriaStreptococcus UberisMilkHS-SPME/GC-MS
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)


Ethenyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Essigsaeurevinylester
acetatedevinyle
aceticacid,ethenylester
aceticacid,ethyleneester
aceticacid,ethyleneether
Acetoxyethylene
Acetoxyethene
acetoxyethenr
Vinylacetaat
Vinylacetat
Vinylazetat
Ethenyl ethanoate
Vinylester kyseliny octove
XTXRWKRVRITETP-UHFFFAOYSA-N
Ethenyl acetate
Vinyl ethanoate
acetatedevinyle(french)
VINYL ACETATE
VyAc
VyAr
1-Acetoxyethylene
Octan winylu
Vinyl acetate monomer
AC1L1PTI
Acetate de vinyle
Acetic acid ethenyl ester
Acetic acid ethylene ether
VAM vinyl acetate monomer
Vinyl acetate, analytical standard
zeset r
Zeset T
Acetic acid vinyl ester
ACMC-1BXJJ
CH3CO2CH=CH2
Vinyl A monomer
Vinyl acetate, inhibited
Acetic Acid Vinyl Ester Monomer
AC1Q1L9Q
Ethanoic acid, ethenyl ester
Everflex 81L
Vinylacetaat [Dutch]
Vinylacetat [German]
Acetic acid, ethenyl ester
Acetic acid, ethylene ether
Vinile(acetato di)
Vinyl acetate H.Q
Vinyl acetate, CP
Vinyl ester of acetic acid
Vinyle(acetate de)
Acetic acid, vinyl ester
KSC176O2F
Vinylester kyseliny octove [Czech]
7215AF
NSC8404
UN1301
A0045
CTK0H6722
HSDB 190
Octan winylu [Polish]
Vinnapas A 50
X3654
ACETIC ACID ETHENYL ESTER POLYMER WITH CHLOROETHENE AND ETHENOL
LS-451
RL00338
RP18444
Vinile (acetato di)
Vinyl acetate H.Q.
Vinyle (acetate de)
A11164
Acetate de vinyle [French]
C19309
CCRIS 1306
L9MK238N77
LTBB001491
Vinyl acetate, European Pharmacopoeia (EP) Reference Standard
CHEMBL1470323
DTXSID3021431
NSC 8404
NSC-8404
OR000190
OR243287
OR243288
STL264216
WLN: 1VO1U1
A801803
CHEBI:46916
DSSTox_CID_1431
UNII-L9MK238N77
ZINC1586656
AN-13825
AN-42851
CJ-05533
DSSTox_GSID_21431
KB-62244
SC-79059
TRA0085276
DSSTox_RID_76157
MFCD00008713
ZINC01586656
AI3-18437
RTR-001901
TR-001901
AKOS009120081
I14-2690
J-002050
FT-0621762
FT-0695979
Vinile (acetato di) [Italian]
Vinyle (acetate de) [French]
Plyamul 40305-00
Tox21_200817
Unocal 76 Res S-55
108-05-4
F8880-1173
Unocal 76 Res 6206
9003-20-7
MCULE-7626795765
NCGC00091098-01
NCGC00091098-02
NCGC00258371-01
CAS-108-05-4
EINECS 203-545-4
61891-42-7
82041-23-4
85306-26-9
UN 1301 (Salt/Mix)
Vinyl acetate, stab. with 3-20 ppm hydroquinone
172702-77-1
220713-36-0
Vinyl acetate, 99%, stabilized 100ml
5492-EP2270113A1
5492-EP2272849A1
5492-EP2272935A1
5492-EP2277861A1
5492-EP2289896A1
5492-EP2298735A1
5492-EP2298755A1
5492-EP2298761A1
5492-EP2301983A1
5492-EP2305219A1
5492-EP2305683A1
5492-EP2308838A1
5492-EP2308857A1
5492-EP2309584A1
5492-EP2311801A1
5492-EP2311802A1
5492-EP2311803A1
5492-EP2311830A1
5492-EP2311839A1
5492-EP2314584A1
5492-EP2314589A1
5492-EP2316837A1
5492-EP2371814A1
5492-EP2380661A2
MolPort-001-781-486
Vinyl acetate, inhibited [UN1301] [Flammable liquid]
Vinyl acetate, contains 3-20 ppm hydroquinone as inhibitor, >=99%
Vinyl acetate, inhibited [UN1301] [Flammable liquid]
VINYL-13C2 ACETATE, 99 ATOM % 13C
InChI=1/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H
Microorganism:

Yes

IUPAC nameethenyl acetate
SMILESCC(=O)OC=C
InchiInChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3
FormulaCH3COOCHCH2
PubChem ID7904
Molweight86.09
LogP0.43
Atoms12
Bonds11
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters Ester alkenes

mVOC Specific Details

Volatilization
The Henry's Law constant for vinyl acetate is estimated as 5.1X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 90.2 mm Hg at 20 deg C(1), and water solubility, 20,000 mg/L(2). This Henry's Law constant indicates that vinyl acetate is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.2 days(SRC). The Henry's Law constant of vinyl acetate indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of vinyl acetate from dry soil surfaces may exist based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Institute Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub Corp (1989) (2) Riddick JA et al; Techniques of Chemistry: Organic Solvents, Physical Properties and Methods of Purification. 4th edition. New York, NY: John Wiley & Sons (1986) (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 vinyl acetate is estimated as approximately 60(SRC), using a log Kow of 0.73(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that vinyl acetate is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR, Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Washington,DC: Amer Chem Soc (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
90.2 mm Hg at 20 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
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaSerratia Spp. B2675n/an/a
FungiSaccharomyces Cerevisiae Y1001n/an/a
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS


Methyl 3-methylbutanoate

Mass-Spectra

Compound Details

Synonymous names
methylisovalerate
Methyl isovalerianate
Methyl isopentanoate
OQAGVSWESNCJJT-UHFFFAOYSA-N
Methyl isovalerate
Methyl isovalerate, analytical standard
Isovaleric Acid Methyl Ester
Methyl 3-methylbutanoate
Methyl 3-methylbutyrate
Methyl iso-valerate
AC1L1WQS
3-Methylbutanoic acid methyl
Methyl isovalerate (natural)
3-Methylbutanoic acid methyl ester
methyl 3-methyl butanoate
Isovaleric acid, methyl ester
KSC492I1L
UN2400
3-methyl-butyric acid methyl ester
CTK3J2415
METHYL (3-METHYL)BUTANOATE
I0198
SCHEMBL112862
ZINC391144
ACMC-1B229
DTXSID5060300
UN 2400
BBL011395
STL146498
OR019861
LS-2937
ZB011968
OR284399
CHEBI:89832
KB-54994
SC-81704
CJ-03473
AN-45898
ANW-32353
QPS4788198
Methyl isovalerate, >=99%, FG
BB_SC-6790
MFCD00042866
LMFA07010950
ZINC00391144
RT-000613
DB-003722
UNII-QPS4788198
Butanoic acid,3-methyl-, methyl ester
AKOS005721109
BRN 1699922
FEMA No. 2753
FT-0627534
556-24-1
I14-111196
Butanoic acid, 3-methyl-, methyl ester
MCULE-2808202854
Methyl isovalerate, >=98.0% (GC)
Methyl isovalerate [UN2400] [Flammable liquid]
EINECS 209-117-3
MolPort-003-930-982
Methyl isovalerate [UN2400] [Flammable liquid]
4-02-00-00897 (Beilstein Handbook Reference)
InChI=1/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H
Microorganism:

Yes

IUPAC namemethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC
InchiInChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
FormulaC6H12O2
PubChem ID11160
Molweight116.16
LogP1.35
Atoms20
Bonds19
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters Ester Ethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaStreptomyces Ciscaucasicus W214potentially involved in antifungal activityCordovez et al., 2015
BacteriaStreptomyces Ciscaucasicus W47potentially involved in antifungal activityCordovez et al., 2015
BacteriaAchromobacter Xylosoxidans AF411019inhibition of nematicidal activityCow dungXu et al., 2015
BacteriaAlcaligenes Faecalis YMF3·00172nanaSu et al., 2016
BacteriaArthrobacter Nicotianae JQ071518inhibition of nematicidal activityCow dungXu et al., 2015
BacteriaBacillus Cereus YMF3·00019nanaSu et al., 2016
BacteriaDyella Sp. AD56nanaTyc et al., 2015
BacteriaProteus Penneri YMF3·00016nanaSu et al., 2016
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaProvidencia Rettgeri YMF3·00150nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudochrobactrum Saccharolyticum AM180484inhibition of nematicidal activityCow dungXu et al., 2015
BacteriaWautersiella Falsenii AM238687inhibition of nematicidal activityCow dungXu et al., 2015
Fungi Ceratocystis FagacearumLin and Phelan 1992
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
BacteriaSaccharomonospora Viridis DSM 43017nasoilWilkins, 1996
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaArthrobacter Nicotianae JQ071518Nematicidal activitycow dungXU et al., 2015
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomyces Antibioticus ETH 22014n/an/a
BacteriaStreptomyces Aureofaciens ETH 13387n/an/a
BacteriaStreptomyces Aureofaciens ETH 28832n/an/a
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hygroscopicus ATCC 27438n/an/a
BacteriaStreptomyces Antibioticus ETH 22014Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Aureofaciens ETH 13387Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Aureofaciens ETH 28832Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hirsutus ATCC 19773Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hygroscopicus ATCC 27438Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
BacteriaActinomycetes Spp.n/an/a
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaStreptomyces Ciscaucasicus W214GA-mediumSPME/GC-MS
BacteriaStreptomyces Ciscaucasicus W47GA-mediumSPME/GC-MS
BacteriaAchromobacter Xylosoxidans AF411019liquid LBSPME/GC-MS Yes
BacteriaAlcaligenes Faecalis YMF3·00172LB mediumSPME-GC/MSNo
BacteriaArthrobacter Nicotianae JQ071518liquid LBSPME/GC-MS Yes
BacteriaBacillus Cereus YMF3·00019LB mediumSPME-GC/MSNo
BacteriaDyella Sp. AD56Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaProteus Penneri YMF3·00016LB mediumSPME-GC/MSNo
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaProvidencia Rettgeri YMF3·00150LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Saccharolyticum AM180484liquid LBSPME/GC-MS Yes
BacteriaWautersiella Falsenii AM238687liquid LBSPME/GC-MS Yes
Fungi Ceratocystis Fagacearumno
FungiPhialophora Fastigiata ConantDG18GC/MS
BacteriaSaccharomonospora Viridis DSM 43017Nutrient agar CM3GC/MS
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaArthrobacter Nicotianae JQ071518LB liquidSPME-GC/MS
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS


Methyl 2-methylbutanoate

Mass-Spectra

Compound Details

Synonymous names
Methyl anteisovalerate
Methyl alpha-methylbutanoate
gooseberry butyrate
OCWLYWIFNDCWRZ-UHFFFAOYSA-N
Methyl alpha-methylbutyrate
methyl-2-methylbutyrate
METHYL 2-METHYLBUTANOATE
Methyl 2-methylbutyrate
a-Methylbutyric acid methyl ester
Methyl .alpha.-methylbutanoate
Nat.Methyl-2-Methylbutyrate
Methyl DL-2-Methylbutyrate
Methyl 2-methylbutyrate, analytical standard
2-Methylbutyric acid methyl ester
Methyl .alpha.-methylbutyrate
methyl 2 methyl butyrate
methyl 2-methyl butyrate
METHYL 2-METHYLBUTYRATE)
2-methylbutanoic acid methyl ester
methyl-2-methyl butyrate
AC1L21KC
KSC494K8T
dl-2-Methylbutyric acid methyl ester
CTK3J4589
2-Methylbutyric acid, methyl ester
2-Methylbutanoic acid, methyl ester
M0758
Methyl 2-methylbutyrate (natural)
VZ36288
SCHEMBL108113
Methyl ester of 2-methyl-butanoic acid
OR010924
DTXSID1052587
OR280991
CHEMBL2287316
Methyl (S)-2-Methylbutanoate
Methyl 2-methylbutyrate, 99%
CHEBI:88538
ANW-42002
AN-20552
DSSTox_GSID_52587
KB-53943
DSSTox_CID_31160
LMFA07010934
MFCD00009335
( )-Methyl a-methylbutyrate
DB-056956
RTR-027041
AI3-34461
TR-027041
Methyl ( )-2-methylbutanoate
Butanoic acid,2-methyl-, methyl ester
AKOS009117977
( )-Methyl 2-methylbutanoate
FT-0628462
FEMA No. 2719
I14-19921
Tox21_303742
Butanoic acid, 2-methyl-, methyl ester
868-57-5
Butyric acid, 2-methyl-, methyl ester
NCGC00357048-01
CAS-868-57-5
EINECS 212-778-0
Methyl 2-methylbutyrate, >=98%, FCC, FG
53955-81-0
Butyric acid, .alpha.-methyl-, methyl ester
MolPort-003-929-045
Methyl 2-methylbutyrate, natural, >=98%, FCC, FG
Butanoic acid, 2-methyl-, methyl ester, ( )-
Butanoic acid, 2-methyl-, methyl ester, (.+/-.)-
Microorganism:

Yes

IUPAC namemethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC
InchiInChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
FormulaC6H12O2
PubChem ID13357
Molweight116.16
LogP1.61
Atoms20
Bonds19
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters Ester

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber AestivumBurgundy regionMolinier et al., 2015
FungiEmericella Nidulansn/aFischer et al., 1999
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor ATCC 21666n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
BacteriaStreptomyces Platensis F-1n/aS. platensis F-1 was isolated from a healthy plant of rice (Oryza sativa).Wan et al., 2008
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber AestivumHS-SPME/GC-MS Yes
FungiEmericella Nidulansyeast extract sucrose agarn/a
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/an/a
BacteriaStreptomyces Antibioticus ETH 22014n/an/a
BacteriaStreptomyces Aureofaciens ETH 13387n/an/a
BacteriaStreptomyces Aureofaciens ETH 28832n/an/a
BacteriaStreptomyces Coelicolor ATCC 21666n/an/a
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hygroscopicus IFO 13255n/an/a
BacteriaStreptomyces Murinus DSM 40091n/an/a
BacteriaStreptomyces Murinus NRRL 8171n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
BacteriaStreptomyces Platensis F-1autoclaved wheat seedsHeadspace volatiles from Streptomyces platensis F1 were collected using solid-phase micro extraction (SPME) technique. The volatile compounds produced by 1-week-old cultures grown on autoclaved wheat seeds were identified using GC-MS.
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
BacteriaActinomycetes Spp.n/an/a
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS


Methyl Hexanoate

Mass-Spectra

Compound Details

Synonymous names
NUKZAGXMHTUAFE-UHFFFAOYSA-N
METHYL HEXANOATE
Methyl caproate
Methyl capronate
Methyl hexylate
formyl hexanoate
Methyl hexoate
Hexanoic acid methyl
Methyl hexanoate, analytical standard
Methyl n-hexanoate
Methyl n-hexoate
HEXANOIC ACID,METHYL ESTER
Caproic acid methyl ester
Hexanoic Acid Methyl Ester
AC1L1PMU
Hexanoic acid, methylester
Methyl ester of hexanoic acid
Caproic acid, methyl ester
Hexanoic acid, methyl ester
n-Caproic acid methyl ester
Methyl caproate (natural)
KSC492A9F
NSC5023
7798AF
CTK3J2092
Methyl hexanoate, 99%
S0304
ACMC-209t5u
SCHEMBL124681
246364VPJS
Methyl hexanoate, certified reference material, TraceCERT(R)
LP066479
LS-2932
DTXSID0047616
STL453686
SBB060591
OR037678
Methyl caproate, United States Pharmacopeia (USP) Reference Standard
Jsp000597
NSC-5023
NSC 5023
CHEBI:77322
A801486
UNII-246364VPJS
ZINC1680660
AN-22444
ANW-42064
CJ-06272
LMFA07010433
MFCD00009510
ZINC01680660
Methyl hexanoate, >=99%, FG
TR-001335
RTR-001335
ST51046742
AKOS000121260
I14-2601
J-001632
BRN 1744683
FEMA No. 2708
FT-0628711
Methyl hexanoate, natural, >=99%, FG
106-70-7
MCULE-2317616388
EINECS 203-425-1
METHYL CAPROATE, 99.5% (GLC)
WE(1:0/6:0)
MolPort-003-927-919
338DD8BE-299B-44EE-816C-16C9BDD20EC6
InChI=1/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H
Microorganism:

Yes

IUPAC namemethyl hexanoate
SMILESCCCCCC(=O)OC
InchiInChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
FormulaC7H14O2
PubChem ID7824
Molweight130.187
LogP1.96
Atoms23
Bonds22
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEster esters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes


Ethyl Hexanoate

Mass-Spectra

Compound Details

Synonymous names
ETHYLHEXANOATE
SHZIWNPUGXLXDT-UHFFFAOYSA-N
ETHYL HEXANOATE
NATURAL ETHYL CAPROATE
Ethyl caproate
Ethyl hexoate
Capronic ether absolute
Caproic acid ethylester
Ethyl butyl acetate
Nat.Ethyl Hexanoate
Hexanoic acid ethyl
FLO6YR1SHT
Ethyl hexanoate, analytical reference material
Ethyl n-hexanoate
Ethyl n-hexanoat
Hexanoic Acid Ethyl Ester
Hexanoicacid, ethyl ester
Caproic acid ethyl ester
Ethyl Hexanoate, Natural
UNII-FLO6YR1SHT
2-Ethyl Hexanoate
AC1L1L9S
Ethyl ester of hexanoic acid
Hexanoic acid, ethyl ester
n-Caproic acid ethyl ester
Ethyl hexanoate (caproate)
KSC492C1J
7966AF
SCHEMBL37297
ACMC-209apg
PubChem15737
NSC8882
CTK3J2114
Ethyl hexanoate, >=99%
WLN: 5VO2
CCRIS 6555
LS-2728
NSC 8882
NSC-8882
OR034369
SBB060316
LP030100
DTXSID3021980
DSSTox_CID_1980
CHEBI:86055
ZINC1648304
SC-26717
TRA0079762
DSSTox_GSID_21980
KB-51579
EBD3039504
CJ-26663
CJ-05942
AN-22925
ANW-18146
Hexanoic acid, mixt. with soybean oil epoxide
DSSTox_RID_76440
ZINC01648304
LMFA07010434
MFCD00009511
Ethyl hexanoate (caproate) (natural)
AI3-15347
TR-003708
ST50823925
RTR-003708
Acetic acid, butyl-, ethyl ester
I14-2582
J-004970
AKOS008947981
BRN 1701293
FT-0654031
FEMA No. 2439
Tox21_301217
123-66-0
Ethyl hexanoate, >=98%, FCC, FG
Hexanoic acid, ethyl ester, mixt. with soybean oil epoxide
8068-81-3
MCULE-5403677128
Ethyl hexanoate, SAJ special grade, >=99.0%
NCGC00255157-01
EINECS 204-640-3
CAS-123-66-0
Ethyl hexanoate, natural, >=98%, FCC, FG
MolPort-003-926-588
WE(2:0/6:0)
Microorganism:

Yes

IUPAC nameethyl hexanoate
SMILESCCCCCC(=O)OCC
InchiInChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
FormulaC8H16O2
PubChem ID31265
Molweight144.214
LogP2.31
Atoms26
Bonds25
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters Ester

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaEscherichia Colin/aHettinga et al., 2008
BacteriaLactobacillus Fermentum LSL 205nanaPogačić et al., 2016
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStreptococcus Dysgalactiaen/aHettinga et al., 2008
BacteriaStreptococcus Uberisn/aHettinga et al., 2008
FungiCandida SakeKing George Island,South Shetland Islands,AntarcticaArrarte et al. 2017
FungiGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2025
FungiNeurospora Sitophila ATCC 46892n/aPastore et al.,1994
FungiNeurospora Sp.n/aPastore et al.,1994
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiUber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
FungiNeurospora Sp.n/aPastore et al., 1994
FungiAspergillus Candiduscompost Fischer et al. 2002
FungiTrichoderma AtrovirideCrutcher et al., 2013
FungiTrichoderma ReeseiCrutcher et al., 2013
FungiTrichoderma VirensCrutcher et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaCoagulase-negative StaphylococciHS-SPME/GC-MS
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS
BacteriaEscherichia ColiMilkHS-SPME/GC-MS
BacteriaLactobacillus Fermentum LSL 205curd-based broth mediumGC/MSYes
BacteriaSerratia Proteamaculans 42Mn/an/a
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStreptococcus DysgalactiaeMilkHS-SPME/GC-MS
BacteriaStreptococcus UberisMilkHS-SPME/GC-MS
FungiCandida SakeYeast Nitrogen base with 1% pectinSPME / GCMSno
FungiGeotrichum Candidummedium 863SPME-GC-MSyes
FungiNeurospora Sitophila ATCC 46892Malt extractHeadspace/gas chromatography
FungiNeurospora Sp.Malt extractHeadspace/gas chromatography
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiTuber IndicumNoneNoneYes
FungiUber MelanosporumNoneNoneYes
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
FungiNeurospora Sp.potato dextrose agardynamic headspace/gas chromatography
FungiAspergillus Candidusyest extract sucroseTenax/GC-MSno
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS no


Methyl 2-ethylhexanoate

Mass-Spectra

Compound Details

Synonymous names
KICUISADAVMYCJ-UHFFFAOYSA-N
KICUISADAVMYCJ-UHFFFAOYSA-
Methyl 2-ethylhexanoate
methyl 2 ethylhexanoate
AC1L2SWL
2-Ethylhexanoic Acid Methyl Ester
AC1Q5YS9
Methyl-2-Butyl-Butyrate
KSC648S5D
SCHEMBL49923
Methyl ester of 2-ethylhexanoic acid
CTK5E8951
CHEMBL1762665
DTXSID9052559
SBB061118
OR275711
OR041566
TRA0051154
BDBM50340083
TX-017704
ST51047178
AI3-33653
Hexanoic acid,2-ethyl-, methyl ester
AKOS009513282
816-19-3
Hexanoic acid, 2-ethyl-, methyl ester
MCULE-4166830485
EINECS 212-429-2
125803-33-0
InChI=1/C9H18O2/c1-4-6-7-8(5-2)9(10)11-3/h8H,4-7H2,1-3H3
Microorganism:

Yes

IUPAC namemethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC
InchiInChI=1S/C9H18O2/c1-4-6-7-8(5-2)9(10)11-3/h8H,4-7H2,1-3H3
FormulaC9H18O2
PubChem ID102491
Molweight158.241
LogP2.94
Atoms29
Bonds28
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEster Esters

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS


Methyl 2-methylbenzoate

Mass-Spectra

Compound Details

Synonymous names
Methyl orthotoluate
WVWZECQNFWFVFW-UHFFFAOYSA-N
methyl2-methylbenzoate
Methyl o-methylbenzoate
2-methyl methylbenzoate
MC8KDB9FUW
Methyl 2-methylbenzoate
methyl-2-methylbenzoate
methyl-o-toluate
Methyl o-toluate
METHYL-O-METHYL BENZOATE
UNII-MC8KDB9FUW
2-Methylbenzoic acid methyl
AC1L1OY5
METHYL-2-TOLUATE
2-Methylbenzoic Acid Methyl Ester
ACMC-1CD8T
o-Toluic Acid Methyl Ester
KSC489Q9D
BENZOIC ACID METHYL-,METHYL ESTER
M654
NSC9402
Methyl ester of 2-Methylbenzoic acid
PubChem15492
methyl 2-(methyl)benzoate
o-Toluylic acid, methyl ester
2-methyl-benzoic acid methyl ester
2-Methylbenzoic acid, methyl ester
CTK3I9891
o-Toluic acid, methyl ester
AB00946
RP21359
SCHEMBL101601
ZINC153306
OR248937
OR011103
OR248938
PS-5425
NSC-9402
NSC 9402
AK174020
SBB063118
CHEMBL3184142
ZB005393
DTXSID6048208
Methyl 2-methylbenzoate, 99%
A843290
W-3467
SC-15850
ANW-39354
AN-42484
KB-54801
DSSTox_GSID_48208
DSSTox_CID_28183
ZINC00153306
DSSTox_RID_82742
MFCD00008428
ST50824214
RTC-063979
TC-063979
AI3-02357
KB-114527
DB-013635
I01-0412
Z18382338
W-100362
AKOS008904530
Benzoic acid,2-methyl-, methyl ester
FT-0653080
89-71-4
Tox21_303461
Benzoic acid, 2-methyl-, methyl ester
CAS-89-71-4
MCULE-7613718691
NCGC00257351-01
o-Toluic acid, methyl ester (8CI)
EINECS 201-932-2
SDCCGMLS-0066273.P001
25567-11-7
MolPort-000-147-024
InChI=1/C9H10O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-6H,1-2H
Microorganism:

Yes

IUPAC namemethyl 2-methylbenzoate
SMILESCC1=CC=CC=C1C(=O)OC
InchiInChI=1S/C9H10O2/c1-7-5-3-4-6-8(7)9(10)11-2/h3-6H,1-2H3
FormulaC9H10O2
PubChem ID33094
Molweight150.177
LogP2.49
Atoms21
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEster benzenoids esters

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS


Methyl 2-hydroxybenzoate

Mass-Spectra

Compound Details

Synonymous names
Wintergruenoel
Gaultheriaoel
methyl hydroxybenzoate
Methylester kyseliny salicylove
Metylester kyseliny salicylove
Panalgesic
Theragesic
Flucarmit
methyl salicylate
Methyl2-Hydroxybenzoate
Methylis salicylas
OSWPMRLSEDHDFF-UHFFFAOYSA-N
PredaLure
2-Carbomethoxyphenol
Analgit
Betula
Exagien
Methyl o-hydroxybenzoate
Synthetic Wintergreen Oil
Wintergreen oil
Anthrapole ND
Gaultheria oil
Natural Wintergreen Oil
paragraph sign notAIUO
paragraph sign notCaOI
salicylate methyl ester
Spicewood Oil
Betula Lenta
Methyl salicylate, analytical standard
salicylic acid methyl
Teaberry oil
Betula oil
Birch oil
Methyl 2-hydroxybenzoate
methyl-2-hydroxybenzoate
OIL OF WINTERGREEN
Salicylic Acid Methyl Ester
AC1L1HHJ
Ben Gay
Betula lenta oil
BIRCH-ME
Gaultheria oil, artificial
Methyl salicylate, BioXtra
WINTER GREEN OIL
Wintergreen Oil, synthetic
1-O-methylsalicylate
ACMC-1BSKR
Birch Bark oil
Black birch oil
Sweet birch oil
Methylester kyseliny salicylove [Czech]
2-(Methoxycarbonyl)phenol
2-Hydroxybenzoic acid methyl ester
AC1Q42RT
Metylester kyseliny salicylove [Czech]
Salicylic acid, methyl ester
Wintergreen oil, China origin
ZINC490
Betula oil, Wintergreen oil
Methyl salicylate (natural)
o-Hydroxybenzoic acid, methyl ester
Oils, sweet birch
SCHEMBL5312
Birch oil, sweet
GTPL2431
H364
KSC175K7B
Methyl salicylate, pharmaceutical secondary standard; traceable to USP
Methyl salicylate (TN)
Methyl salicylate [JAN]
NSC8204
2-Hydroxy-benzoic acid methyl ester
2-Hydroxybenzoic acid, methyl ester
CTK0H5570
LAV5U5022Y
methyl ester 2-hydroxy benzoic acid
Methyl salicylate, 98%
S0015
Theragesic (Salt/Mix)
BIDD:ER0323
CHEMBL108545
LS-616
NE10156
RP21593
Salonpas (Salt/Mix)
C12305
CCRIS 6259
D01087
HMS1398J05
HMS2089H12
HSDB 1935
Methyl salicylate [JAN:NF]
Methyl salicylate, United States Pharmacopeia (USP) Reference Standard
UNII-LAV5U5022Y
WLN: QR BVO1
AK105942
BBL010504
BT000168
DTXSID5025659
FEMA Number 2745
Methyl ester of 2-hydroxy-benzoic acid
NSC 8204
NSC-8204
OR001314
OR207884
OR207885
SBB053705
STK397388
CHEBI:31832
DSSTox_CID_5659
AC-11584
AJ-07901
AN-22802
AN-37948
ANW-17321
CJ-00014
DSSTox_GSID_25659
Enamine_001611
KB-53924
KB-54838
LS-98262
Methyl salicylate, tested according to Ph.Eur.
TS-02010
BB_SC-7170
Benzoic acid, hydroxy-, methyl ester
Caswell No. 577
DSSTox_RID_77872
Methyl salicylate (JP17/NF)
MFCD00002214
ZINC00000490
AI3-00090
DB-012808
RTR-003257
ST24030969
ST50715363
TR-003257
AKOS000118977
EPA Pesticide Chemical Code 076601
I01-4358
I01-8932
Q-100939
Z19703590
BRN 0971516
FEMA No. 2154
FEMA No. 2745
FT-0612582
FT-0622968
FT-0698844
Tox21_111081
Tox21_201543
Tox21_300137
119-36-8
Benzoic acid, 2-hydroxy-, methyl ester
Birch sweet oil (Betula lenta L.)
F0001-0306
Methyl salicylate, >=98%, FCC, FG
Methyl salicylate, 98% 500g
8022-86-4
8024-54-2
MCULE-5398249325
Methyl salicylate, SAJ first grade, >=98.0%
Methyl salicylate, Vetec(TM) reagent grade, 99%
NCGC00091106-01
NCGC00091106-02
NCGC00091106-03
NCGC00091106-04
NCGC00091106-05
NCGC00254104-01
NCGC00259093-01
AB01275470-01
CAS-119-36-8
EINECS 204-317-7
68917-75-9
90045-28-6
EC 204-317-7
SR-05000001473
648434-07-5
Methyl salicylate, natural, 98%, FCC, FG
1929-EP2272835A1
1929-EP2272844A1
MolPort-001-783-865
2-[Hydroxy(methoxy)methylene]-3,5-cyclohexadiene-1-one
Methyl salicylate, ReagentPlus(R), >=99% (GC)
23256-EP2277848A1
23256-EP2289892A1
23256-EP2298735A1
23256-EP2305250A1
23256-EP2305688A1
23256-EP2308867A2
23256-EP2308870A2
23256-EP2311824A1
23256-EP2311842A2
23256-EP2314584A1
7631-93-8 (hydrochloride salt)
SR-05000001473-1
6-[(E)-Methoxyhydroxymethylene]-2,4-cyclohexadiene-1-one
4-10-00-00143 (Beilstein Handbook Reference)
Methyl salicylate, puriss., 99.0-100.5%
AUoC>>u+/-(1/2)(1/4)xEa(1/4)xo yen
2-oC>>u+/-(1/2)(1/4)xEa(1/4)xo yen
InChI=1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H
Microorganism:

Yes

IUPAC namemethyl 2-hydroxybenzoate
SMILESCOC(=O)C1=CC=CC=C1O
InchiInChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
FormulaC8H8O3
PubChem ID4133
Molweight152.149
LogP2.32
Atoms19
Bonds19
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationBenzenoids Esters Alcohols Ester

mVOC Specific Details

Volatilization
The Henry's Law constant for methyl salicylate is 9.3X10-7 atm-cu-m/mol(SRC) calculated from its vapor pressure, 0.0343 mm Hg(1), and water solubility, 7400 mg/L(2). Using this value for the Henry's Law constant, one can estimate a volatilization half-life of 49 days in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s(3). Similarly, the volatilization half-life of methyl salicylate from a model lake 1 m deep, with a 0.05 m/s current and a 0.5 m/s wind is estimated to be 359 days. Methyl salicylate sprayed onto air-dried soil volatilizes rapidly(4). The amount of chemical that is adsorbed to the soil, evaporates more slowly by a diffusion-controlled mechanism(4).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds NY, NY: Amer Inst for Phys Prop Data (1989) (2) Riddick JA et al; Organic Solvents 4th ed; NY, NY: Wiley (1986) (3) Lyman WJ et al (eds); Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 15 (1982) (4) Reichman R et al; Soil Sci 148: 191-8 (1989)
Soil Adsorption
The Koc for methyl salicylate estimated from molecular structure is 128(1) and is 33(3,SRC) estimated from its water solubility, 7400 mg/L(2), using a regression equation. According to a suggested classification scheme(4), these low Koc values suggest that methyl salicylate would be highly or very highly mobile in soil(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (2) Riddick JA et al; Organic Solvents 4th ed; NY, NY: Wiley (1986) (3) Lyman WJ et al ; Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 4 (1982) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
Vapor pressure = 0.0343 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
BacteriaChondromyces Crocatusn/aSchulz and Dickschat, 2007
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaStigmatella Aurantiacan/aSchulz and Dickschat, 2007
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
FungiPhellinus Sp.n/aStotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaChondromyces Crocatusn/an/a
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS
BacteriaStigmatella Aurantiacan/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
FungiPhellinus Sp.n/an/a


Methyl 3-methylbenzoate

Mass-Spectra

Compound Details

Synonymous names
CPXCDEMFNPKOEF-UHFFFAOYSA-N
methyl3-methylbenzoate
3-methyl-benzoicacimethylester
Methyl m-methylbenzoate
Methyl 3-methylbenzoate
METHYL M-TOLUATE
AC1L1ORA
methyl-m-toluate
METHYL-M-METHYL BENZOATE
3-Methylbenzoic acid methyl
3-Methylbenzoic Acid Methyl Ester
AC1Q42ZQ
AC1Q42ZR
AC1Q5Z4T
Methyl 3-toluate
m-Toluic Acid Methyl Ester
KSC493Q8F
PubChem15491
SCHEMBL40429
ACMC-209sch
meta-Toluic acid, methyl ester
m-Toluylic acid, methyl ester
3-methyl benzoic acid methyl ester
3-Methyl-benzoic acid methyl ester
CTK3J3882
3-toluic acid methyl ester
3-Methylbenzoic acid, methyl ester
NSC20004
NSC69227
RP21374
STR08448
m-Toluic acid, methyl ester
AS02466
STK090038
SBB063121
AK164451
PS-4692
OR034386
DTXSID2059196
BC219811
ZINC3875679
NSC-69227
SC-24220
ANW-41007
KB-54167
NSC-20004
NSC 20004
CJ-11017
MFCD00008436
ZINC03875679
RARECHEM AL BF 0073
ATTERCOP-CHM AT132299
DB-032003
TR-033387
RTR-033387
AI3-24382
ST50680148
W-100039
AKOS003596835
Benzoic acid,3-methyl-, methyl ester
I01-0442
FT-0628755
99-36-5
EN300-61970
Benzoic acid, 3-methyl-, methyl ester
m-Toluic acid, methyl ester (8CI)
MCULE-8386427478
EINECS 202-753-2
MolPort-000-146-861
InChI=1/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H
Microorganism:

Yes

IUPAC namemethyl 3-methylbenzoate
SMILESCC1=CC=CC(=C1)C(=O)OC
InchiInChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3
FormulaC9H10O2
PubChem ID7435
Molweight150.177
LogP2.49
Atoms21
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEster esters benzenoids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS


Methyl 4-methylbenzoate

Mass-Spectra

Compound Details

Synonymous names
methyl p-methylphenylcarboxylate
p-Carbomethoxytoluene
Methyl p-toluenecarboxylate
QSSJZLPUHJDYKF-UHFFFAOYSA-N
4-methyl-benzoicacimethylester
Methylp-toluate
methylp-tolulate
p(Methoxycarbonyl)toluene
Methyl p-methylbenzoate
METHYL 4-METHYLBENZOATE
METHYL PARA TOLUATE
AC1L1OSS
Methyl p-toluate
Methyl-p-toluate
p-(Methoxycarbonyl)toluene
4-(Methoxycarbonyl)toluene
4-Methylbenzoic acid methyl
4-Methylbenzoic acid methyl ester
benzoicacid,4-methyl-,methylester
Methyl 4-toluate
964JP0ZZRG
p-Toluic Acid Methyl Ester
AC1Q435Q
AC1Q435R
AC1Q5Z74
KSC486O4L
ACMC-209sdy
Methyl ester of 4-methylbenzoic acid
PubChem15479
UNII-964JP0ZZRG
4-methyl-benzoic acid methyl ester
4-Methylbenzoic acid, methyl ester
CTK3I6745
p-Toluylic acid, methyl ester
AS01339
NE10580
NSC24761
p-Toluic acid, methyl ester
RP21373
SCHEMBL137891
CCRIS 6071
HMS1754N16
HMS2268I08
HSDB 5327
ZINC391965
AK110414
CHEMBL1480173
CS-M1189
DTXSID4025668
LS-2069
OR025115
PS-5364
SBB064103
STL477119
ZB012151
DSSTox_CID_5668
Methyl p-toluate, >=99%
AJ-21187
AN-24523
ANW-41060
BP-12904
CJ-03555
DSSTox_GSID_25668
KB-78708
NSC 24761
NSC-24761
SC-18032
DSSTox_RID_77876
MFCD00008441
RARECHEM AL BF 0113
ZINC00391965
AI3-04243
DB-057799
RTR-030481
ST24047935
ST50824221
TR-030481
AKOS001058178
I01-4014
W-100022
BB 0258797
BRN 1100609
FT-0619063
MLS002415743
SMR001261653
TRA-0184307
99-75-2
EN300-15458
Tox21_202391
Tox21_303124
Benzoic acid, 4-methyl-, methyl ester
F8881-6396
CAS-99-75-2
MCULE-4590499575
NCGC00091168-01
NCGC00091168-02
NCGC00091168-03
NCGC00091168-04
NCGC00257124-01
NCGC00259940-01
EINECS 202-784-1
84237-64-9
MolPort-003-928-751
AB-131/40218986
4-09-00-01726 (Beilstein Handbook Reference)
InChI=1/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H
Microorganism:

Yes

IUPAC namemethyl 4-methylbenzoate
SMILESCC1=CC=C(C=C1)C(=O)OC
InchiInChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3
FormulaC9H10O2
PubChem ID7455
Molweight150.177
LogP2.49
Atoms21
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEster benzenoids esters

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS


Methyl 2,6-dimethylbenzoate

Compound Details

Synonymous names
XJMULMWDHLJUKP-UHFFFAOYSA-N
methyl m-methyltoluate
AC1LARKT
ACMC-1C4VJ
Methyl 2,6-dimethylbenzoate
CTK8B0820
Z2467
2,6-dimethylbenzoic acid methyl ester
Methyl 2,6-Dimethyl-benzoate
SCHEMBL403705
SY020109
OR223377
AK108044
B-3759
CJ-15084
DTXSID70333877
SC-88880
ANW-21193
KB-53766
AJ-67220
AC-25602
TRA0083054
ZINC15119462
MFCD06203721
TR-006025
AKOS006294000
FT-0687124
I01-11459
14920-81-1
Benzoic acid, 2,6-dimethyl-, methyl ester
MolPort-008-146-007
2,6-(CH3)2-C6H3-COOCH3
Microorganism:

Yes

IUPAC namemethyl 2,6-dimethylbenzoate
SMILESCC1=C(C(=CC=C1)C)C(=O)OC
InchiInChI=1S/C10H12O2/c1-7-5-4-6-8(2)9(7)10(11)12-3/h4-6H,1-3H3
FormulaC10H12O2
PubChem ID519028
Molweight164.204
LogP3
Atoms24
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEster esters benzenoids

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS


(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) Acetate

Mass-Spectra

Compound Details

Synonymous names
isoborneol acetate
Isobornyl acetate
KGEKLUUHTZCSIP-UHFFFAOYSA-N
Pichtosin
Bornyl ethanoate
L-BORNYLACETATE
BORNYL ACETATE
Acetic acid isobornyl
Bornyl acetic ether
endo-bornyl acetate
iso-bornyl acetate
AC1Q1LBC
AC1Q1LBD
Borneol, acetate
L-bornyl acetate
2-Camphanol acetate
2-Camphanyl acetate
D,L-Isobornyl Acetate
endo-2-Camphanyl ethanoate
AC1L1MK0
AC1Q624O
KSC643A2L
M580
BORNYL ACETATE (ISO)
CTK5E3025
endo-2- camphanol acetate
V0308
SCHEMBL117760
HMS3264P09
AK305643
BBL033932
BT000267
CHEMBL1439452
Jsp001645
LS-2587
NSC163480
NSC407158
NSC759844
OR338986
STK079562
AN-19137
AN-22962
AN-23897
FCH1484150
KB-00126
TRA0020925
TRA0095269
(-)-Bornyl acetate
(+)-Bornyl acetate
BB_NC-0749
MFCD00867808
AI3-00665
CCG-213841
DB-066148
DB-072157
NSC 407158
NSC-163480
NSC-407158
NSC-759844
RTR-009478
ST50308180
TR-009478
AKOS005392232
4CH-024769
FEMA No. 2159
FT-0623175
FT-0690920
L-(-)-Bornyl acetate
76-49-3
I14-13399
BBV-42867202
NCI60_020169
125-12-2
5655-61-8
MCULE-5021705670
NCGC00159354-02
NCGC00159354-03
AB01563199_01
EINECS 200-964-4
20347-65-3
28974-17-6
71424-71-0
92618-89-8
Pharmakon1600-01502510
SR-01000944256
(1,7,7-trimethylnorbornan-2-yl) acetate
MolPort-000-743-453
SR-01000944256-1
1,7-Trimethylbicyclo[2.2.1]heptan-2-ol acetate
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol acetate
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acetate
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate #
(1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl) acetate
(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) acetate
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl acetate, endo-
Acetic acid, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester
Bicyclo[2.2.1]heptan-2-ol,7,7-trimethyl-, acetate, endo-
endo-(1S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, endo-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, endo-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S,2R,4S)-
BICYCLO[2.2.1]HEPTAN-2-OL,1,7,7-TRIMETHYL-, 2-ACETATE, (1S,2R,4S)-
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2S,4R)-rel-
Bicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1S,2R,4S)-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2R,4R)-rel-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel-
Microorganism:

Yes

IUPAC name(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) acetate
SMILESCC(=O)OC1CC2CCC1(C2(C)C)C
InchiInChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3
FormulaC12H20O2
PubChem ID6448
Molweight196.29
LogP2.43
Atoms34
Bonds35
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationTerpenes Esters

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaChondromyces Crocatusn/aSchulz et al., 2004
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
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaNannocystis Exedens Na E485n/aDickschat et al., 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaChondromyces Crocatusn/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
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaNannocystis Exedens Na E485n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a


Methyl Benzoate

Mass-Spectra

Compound Details

Synonymous names
Methyl benzenecarboxylate
Methylbenzoate
Methylester kyseliny benzoove
QPJVMBTYPHYUOC-UHFFFAOYSA-N
benzoic acid methylester
Clorius
METHYL BENZOATE
benzoic acid methyl
Methyl benzoate, analytical standard
Niobe oil
Oniobe oil
Oxidate le
benzoic acid methyl ester
Essence of niobe
Oil of niobe
AC1L1O4G
ACMC-20aioi
Methyl ester of benzoic acid
Methylester kyseliny benzoove [Czech]
Benzoic acid, methyl ester
METHYL BENZOATE-CARBONYL-13C
SCHEMBL7200
KSC487A6F
Methyl benzoate (natural)
CHEMBL16435
NSC9394
UN2938
WLN: 1OVR
B0074
CTK3I7062
METHYL,(BENZOYLOXY)-
ACT10969
Methyl benzoate, 99%
RP20261
6618K1VJ9T
C20645
CCRIS 5851
HSDB 5283
ZINC156868
BBL010502
DTXSID5025572
LS-1945
NSC 9394
NSC-9394
OR033951
OR271133
OR377905
SBB058212
SCHEMBL4790973
STK021498
UN 2938
ZB006457
A844641
CHEBI:72775
DSSTox_CID_5572
UNII-6618K1VJ9T
AJ-13898
AK-98161
AN-42658
ANW-75136
DSSTox_GSID_25572
KB-54731
SC-18079
SCHEMBL10330498
TRA0079771
BB_SC-7167
DSSTox_RID_77836
MFCD00008421
ZINC00156868
AI3-00525
RTC-060464
ST24031184
ST51015549
TC-060464
AKOS000120640
I01-2293
J-522592
Z19825577
FEMA No. 2683
FT-0622713
MLS001050185
SMR001216584
93-58-3
Methyl benzoate, >=99% (GC)
Tox21_201832
Tox21_303198
F0001-2239
CAS-93-58-3
Methyl benzoate, >=98%, FCC, FG
Methyl benzoate, for synthesis, 98.0%
MCULE-3681534655
NCGC00091665-01
NCGC00091665-02
NCGC00256939-01
NCGC00259381-01
EINECS 202-259-7
Methyl benzoate, natural, >=98%, FCC, FG
MolPort-001-783-861
1082718-77-1
102027-EP2272817A1
102027-EP2275469A1
102027-EP2287940A1
102027-EP2289965A1
102027-EP2301983A1
102027-EP2371831A1
Methyl benzoate [UN2938] [Keep away from food]
Methyl benzoate [UN2938] [Keep away from food]
InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H
Microorganism:

Yes

IUPAC namemethyl benzoate
SMILESCOC(=O)C1=CC=CC=C1
InchiInChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
FormulaC8H8O2
PubChem ID7150
Molweight136.15
LogP1.98
Atoms18
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Esters

mVOC Specific Details

Volatilization
The Henry's Law constant for methyl benzoate is estimated as 3.24X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.38 mm Hg(1), and water solubility, 2.1X10+3 mg/L(2). This Henry's Law constant indicates that methyl benzoate 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 22 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 14 days(SRC). Methyl benzoate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl benzoate is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.38 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds New York, NY: Amer Inst for Phys Prop Data (1989) (2) Riddick JA et al; Organic Solvents 4th ed. New York, NY: Wiley (1986) (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 adsorption of methyl benzoate was determined by a modified version of the OECD guideline 106, a batch equilibrium method, in three soils with different characteristics: an acid forest soil (Podzol), an agricultural soil (Alfisol), and a sediment. The respective Freundlich constants, Kf (1/n), for the three soils were 8.64 (0.81), 1.29 (0.85), and 1.51 (0.84)(1). Koc values for the Podzol, Alfisol and sediment were 178, 103, and 95, respectively(1). Methyl benzoate also has a reported log Koc value of 2.10 (Koc = 126)(2). Using a structure estimation method based on molecular connectivity indices(3), the Koc of methyl benzoate can be estimated to be 70(SRC). According to a classification scheme(3), methyl benzoate is expected to have moderate to high mobility in soil.
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.38 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
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStigmatella Sp.n/aSchulz and Dickschat, 2007
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
Fungi Dickschat 2018
FungiCladosporium Sp. D-c-4nanaNaznin et al., 2014
FungiPhellinus Sp.n/aStotzky and Schenk, 1976
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStigmatella Sp.n/an/a
BacteriaStreptomyces Spp.n/an/a
Fungi no
FungiCladosporium Sp. D-c-4naSPME-GC/MSNo
FungiPhellinus Sp.n/an/a
FungiPhialophora Fastigiata ConantDG18GC/MS


Ethyl Benzoate

Mass-Spectra

Compound Details

Synonymous names
Ethyl benzenecarboxylate
ethylbenzoate
Ethylester kyseliny benzoove
MTZQAGJQAFMTAQ-UHFFFAOYSA-N
Benzoic ether
ETHYL BENZOATE
Ethyl Benzoate Natural
Benzoyl ethyl ether
benzoic acid ethyl
Ethyl benzoate, analytical standard
Benzoic Acid Ethyl Ester
1-(benzoyloxy)Ethylidene
AC1Q64KF
AC1L1O5M
Ethylester kyseliny benzoove [Czech]
KSC486S1D
Benzoic acid, ethyl ester
Ethyl benzoate (natural)
AC1Q348C
NSC8884
SCHEMBL55674
WLN: 2OVR
ACMC-209rny
J115BRJ15H
Ethyl benzoate, >=99%
B0069
CTK3I6911
CHEMBL510714
UNII-J115BRJ15H
ZINC404389
AK432139
NSC 8884
NSC-8884
LS-2713
OR021508
SBB058595
AK325910
STK025151
BBL010500
DTXSID3038696
ZB013519
EBD2860833
DSSTox_GSID_38696
ANW-40124
AN-24274
CJ-04028
KB-51521
MFCD00009109
BB_SC-7029
ZINC00404389
DSSTox_CID_18696
BDBM50304448
DSSTox_RID_79386
AI3-01352
RTR-038486
DB-002644
ST50824225
TR-038486
I01-2294
J-502070
AKOS003596787
Z53835169
FEMA No. 2422
FT-0622709
93-89-0
Ethyl benzoate, puriss., 98%
Tox21_302021
Benzoic acid, C9-11-alkyl esters
F8880-7461
Benzoic acid, C14-15-alkyl esters
CAS-93-89-0
Benzoic acid, C12-13-alkyl esters
NCGC00255586-01
MCULE-1461486723
Ethyl benzoate, >=99%, FCC, FG
EINECS 202-284-3
Ethyl benzoate, 99% 100g
Ethyl benzoate, Vetec(TM) reagent grade, 98%
70750-02-6
70750-04-8
70750-03-7
56973-61-6
Ethyl benzoate, natural, >=99%, FCC, FG
MolPort-001-783-862
27848-EP2371831A1
27848-EP2314587A1
27848-EP2281810A1
27848-EP2272817A1
InChI=1/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H
Microorganism:

Yes

IUPAC nameethyl benzoate
SMILESCCOC(=O)C1=CC=CC=C1
InchiInChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
FormulaC9H10O2
PubChem ID7165
Molweight150.177
LogP2.33
Atoms21
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Esters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Dickschat 2019
FungiPhellinus Sp.n/aStotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi no
FungiPhellinus Sp.n/an/a


Ethyl 2-methylpropanoate

Mass-Spectra

Compound Details

Synonymous names
Ethylisobutyrate
ethyl methylpropanoate
WDAXFOBOLVPGLV-UHFFFAOYSA-N
ETHYL ISOBUTYRATE
Ethyl isobutanoate
NATURAL ETHYL ISOBUTYRATE
Ethyl isobutyrate, analytical standard
Nat.Ethyl Isobutyrate
Isobutyric acid ethyl
Isobutyric acid ethyl ester
Ethyl 2-methylpropionate
Ethyl 2-methylpropanoate
ethyl-2-methylpropanoat
Ethyl iso-butyrate
AC1L1OJM
Isobutyric acid, ethyl ester
AC1Q63VQ
ethyl 2-methyl-propionyl
2-methylpropanoic acid ethyl ester
Ethyl isobutyrate (natural)
KSC492I9N
Ethyl 2,2-dimethylacetate
SCHEMBL80284
UN2385
I0105
Ethyl isobutyrate, 99%
2-methyl-propanoic acid ethyl ester
X6792
2-methyl-propionic acid ethyl ester
2-methylpropanoic acid, ethyl ester
CTK3J2496
RP19232
NSC97194
AC1Q3208
ACMC-209s8q
CHEMBL295870
9A9661LN4H
ZINC391109
SBB060711
OR381739
ZB011951
OR034209
Ethyl ester of 2-methyl-propanoic acid
WLN: 2OVY1&1
UN 2385
LS-2731
DTXSID7047728
CHEBI:87303
UNII-9A9661LN4H
SC-23652
ANW-40872
TRA0075071
AN-24456
CJ-03469
NSC-97194
NSC 97194
LMFA07010503
ZINC00391109
MFCD00009165
AI3-06121
TR-032409
ST51046839
KB-201075
RTR-032409
I14-2583
AKOS008948132
Propanoic acid,2-methyl-, ethyl ester
Q-201085
BRN 0773846
FT-0625782
FEMA No. 2428
97-62-1
Propionic acid, 2-methyl-, ethyl ester
Propanoic acid, 2-methyl-, ethyl ester
Ethyl isobutyrate, >=98%, FCC, FG
MCULE-7190269066
EINECS 202-595-4
Ethyl isobutyrate [UN2385] [Flammable liquid]
Ethyl isobutyrate, natural, >=98%, FCC, FG
MolPort-001-791-907
Ethyl isobutyrate [UN2385] [Flammable liquid]
19540-EP2314576A1
WE(2:0/3:0(2Me))
InChI=1/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H
Microorganism:

Yes

IUPAC nameethyl 2-methylpropanoate
SMILESCCOC(=O)C(C)C
InchiInChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
FormulaC6H12O2
PubChem ID7342
Molweight116.16
LogP1.52
Atoms20
Bonds19
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2016
FungiTuber BorchiiT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiGeotrichum Candidummedium 863SPME-GC-MSyes
FungiTuber BorchiiYes
BacteriaActinomycetes Spp.n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a


Ethyl 2-hydroxypropanoate

Mass-Spectra

Compound Details

Synonymous names
Ethyllactate
Ethyl alpha-hydroxypropionate
Ethylester kyseliny mlecne
Eusolvan
LZCLXQDLBQLTDK-UHFFFAOYSA-N
Solactol
Actylol
Acytol
DL-Ethyllactate
Lactate d'ethyle
ETHYL LACTATE
ethyl-lactate
Ethyl 2-hydroxypropanoate
Ethyl 2-hydroxypropionate
Ethyl racemic-lactate
AC1L1OJS
Ethyl lactate, analytical standard
D-ETHYL LACTATE
Lactic Acid Ethyl Ester
Mono-Ethyl mono-lactate
2-Hydroxypropanoic acid ethyl ester
2-Hydroxypropionic Acid Ethyl Ester
Ethyl .alpha.-hydroxypropionate
Ethyl 2-hydroxypropanoate #
Ethyl ester of lactic acid
Nat. Ethyl Lactate
AC1Q320R
Ethyl L -lactate
Ethylester kyseliny mlecne [Czech]
I463
KSC486O7H
L-Lactic acid ethyl ester
Lactate d'ethyle [French]
Lactic acid, ethyl ester
Ethyl lactate (natural)
NSC8850
SCHEMBL22598
UN1192
A9137
CTK3I6773
HSDB 412
L0003
W8364
ACMC-209s8t
RP19299
RP19301
CHEMBL3186323
DTXSID6029127
LS-2733
NSC 8850
NSC-8850
OR012303
OR159178
OR339542
UN 1192
CHEBI:78321
DSSTox_CID_9127
Y-9333
AN-24458
AN-28746
AN-47218
ANW-40875
DSSTox_GSID_29127
KB-51608
TL8004820
TRA0043764
DSSTox_RID_78676
EthylL-(-)-Lactate
MFCD00065359
AI3-00395
DB-057680
RTR-022934
TR-022934
AKOS009157222
I14-2575
I14-2597
I14-6981
J-521263
WLN: QVY1 & O2
4CH-014107
BRN 1209448
FEMA No. 2440
FT-0082783
FT-0627926
FT-0651151
(-)-ETHYL L-LACTATE
97-64-3
Propanoic acid, 2-hydroxy-, ethyl ester
Tox21_200889
CAS-97-64-3
2676-33-7
Ethyl lactate, >=98%, FCC, FG
MCULE-8057202883
NCGC00248866-01
NCGC00258443-01
EINECS 202-598-0
Ethyl lactate, SAJ first grade, >=97.5%
Ethyl lactate [UN1192] [Flammable liquid]
Ethyl lactate, natural, >=98%, FCC, FG
MolPort-003-987-137
74533-EP2284165A1
74533-EP2302003A1
74533-EP2308857A1
(.+/-.)-Ethyl lactate
Ethyl lactate [UN1192] [Flammable liquid]
(S)-(-)-2-Hydroxypropionic acid ethyl ester
2-[(4-benzylpiperazin-1-yl)methyl]isoindoline-1,3-dione
Propanoicacid, 2-hydroxy-, ethyl ester, (2R)-
4-03-00-00643 (Beilstein Handbook Reference)
Propanoic acid, 2-hydroxy-, ethyl ester, (S)-
(+)-Ethyl-D-lactate ((R)-(+)-Ethyl Lactate)
Microorganism:

Yes

IUPAC nameethyl 2-hydroxypropanoate
SMILESCCOC(=O)C(C)O
InchiInChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3
FormulaC5H10O3
PubChem ID7344
Molweight118.132
LogP0.03
Atoms18
Bonds17
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationEsters Alcohols

mVOC Specific Details

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

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 Oenosn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/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 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
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 Oenosn/an/a
BacteriaLeuconostoc Oenos B66n/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 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaPediococcus Damnosus DSM 20331n/an/a


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
Microorganism:

Yes

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


Ethyl Propanoate

Mass-Spectra

Compound Details

Synonymous names
ethylpropanoate
Ethylpropionate
Ethylester kyseliny propionove
Propionate d'ethyle
FKRCODPIKNYEAC-UHFFFAOYSA-N
Ethyl propanoate
ETHYL PROPIONATE
NATURAL ETHYL PROPIONATE
Propionic ester
Propionic ether
propionic acid ethyl
Ethyl n-propionate
Ethyl propionate, analytical standard
n-Ethyl propanoate
AC1L1PGR
CA1
Propanoic acid ethyl ester
Propionic acid ethyl ester
ACMC-1BQGO
Nat. Ethyl Propionate
AC1Q34MV
Ethyl ester of propanoic acid
Ethylester kyseliny propionove [Czech]
Propionate d'ethyle [French]
AT9K8FY49U
C2H5COOC2H5
Ethyl propionate (natural)
Propanoic acid, ethyl ester
propionic acid ethyl ester-
Propionic acid, ethyl ester
KSC174K6P
CHEMBL44115
NSC8848
SCHEMBL16045
UN1195
UNII-AT9K8FY49U
CTK0H4567
Ethyl propionate, 99%
P0505
Y1319
NE10649
RP18772
HSDB 5366
WLN: 2VO2
ZINC388078
DTXSID1040110
LS-2360
NSC 8848
NSC-8848
OR021501
OR197424
SBB060312
STL280279
UN 1195
ZB011270
CHEBI:41330
AN-24710
ANW-15209
CJ-03101
DSSTox_GSID_40110
KB-51648
TRA0031814
DSSTox_CID_20110
DSSTox_RID_79439
LMFA07010411
MFCD00009308
ZINC00388078
AI3-24354
DB-040613
RTR-001121
ST51046524
TR-001121
AKOS003216229
AKOS008947789
I14-2587
J-001405
J-521280
BRN 0506287
FEMA No. 2456
FT-0631582
Tox21_301081
105-37-3
F0001-0104
Ethyl propionate, >=97%, FCC, FG
MCULE-1639864693
NCGC00248281-01
NCGC00254982-01
CAS-105-37-3
EINECS 203-291-4
Ethyl propionate [UN1195] [Flammable liquid]
Ethyl propionate, natural, >=97%, FCC, FG
MolPort-001-769-743
WE(2:0/3:0)
Ethyl propionate [UN1195] [Flammable liquid]
32454-EP2301933A1
32454-EP2311827A1
74305-EP2269986A1
74305-EP2272843A1
74305-EP2287152A2
74305-EP2289868A1
74305-EP2292606A1
74305-EP2298750A1
74305-EP2305676A1
74305-EP2305825A1
74305-EP2308857A1
74305-EP2380568A1
Ethyl propionate LBG-29964, LBG-29965
4-02-00-00705 (Beilstein Handbook Reference)
InChI=1/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H
Microorganism:

Yes

IUPAC nameethyl propanoate
SMILESCCC(=O)OCC
InchiInChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
FormulaC5H10O2
PubChem ID7749
Molweight102.133
LogP0.98
Atoms17
Bonds16
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

mVOC Specific Details

Volatilization
The Henry's Law constant for ethyl propionate is estimated as 2.51X10-4 atm-cu m/mole(SRC) from its vapor pressure, 35.8 mm Hg(1), and water solubility, 19,200 mg/l(2). This Henry's Law constant indicates that ethyl propionate 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 6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5 days(SRC). Ethyl propionate's estimated Henry's Law constant(1,2) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of ethyl propionate from dry soil surfaces may exist(SRC) based upon a vapor pressure of 35.8 mm Hg(1).
Literature: (1) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984) (2) Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth ed, Tucson, AZ: Univ Az, College of Pharmacy (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for ethyl propionate can be estimated to be about 12(SRC). According to a classification scheme(2), this estimated Koc value suggests that ethyl propionate is expected to have very high 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
35.8 mm Hg @ 25 deg CPerry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiTuber BorchiiT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Fungi Ceratocystis FagacearumLin and Phelan 1993
FungiDipodascus AggregatusEnhanced growth and sporulation of Pestalotia rhododendri at low concentrations.Stotzky and Schenk, 1976
FungiGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2013
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes
FungiPenicillium Commune PittMEAGC/MS
FungiTuber BorchiiYes
Fungi Ceratocystis Fagacearumno
FungiDipodascus Aggregatusn/an/a
FungiGeotrichum Candidummedium 863SPME-GC-MSyes
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS