Results for:
chemical Classification: Esters

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


(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


Butan-2-yl Acetate

Mass-Spectra

Compound Details

Synonymous names
acetatedebutylesecondaire
1-methylpropylethanoate
Booksaver
Cascorez
DCKVNWZUADLDEH-UHFFFAOYSA-N
Ethenyl acetate homopolymer
POLYVINYL ACETATE
Rhodopas
1-methylpropylacetate
Danfirm
Daratak
Duvilax
Movinyl
Soloid
Soviol
AYAA
AYAF
AYJV
Bakelite AYAA
Bakelite AYAF
Bakelite AYAT
Butyl acetates
Gelva
Lemac
Polyvinyl acetate resin
PVAE
Vinac
Merckogel OR
Mowilith DV
Pioloform F
Rhodopas BB
1-Methylpropyl ethanoate
2-butylacetate
Acetate de butyle secondaire
Duvilax HN
Emultex F
Ethenyl acetate, homopolymer
Everflex B
Mowilith D
Poly(vinylacetate)
Polyfox PO
Rhodopas B
Rhodopas M
sec-Butyl ethanoate
Vinacet D
Vinnapas B
1-Methylpropyl acetate
AC1L1PHI
AC1Q2SCO
Elmer's Glue All
SEC-BUTYL ACETATE
sec-Butyl alcohol acetate
Acetic acid secondary butyl ester
ACMC-1BTHS
En-cor
2-Butanol acetate
acetic acid sec-butyl
sec-butyl esters-butyl acetate
Toabond 2
Toabond 6
2-Butyl acetate
Acetic acid ethenyl ester, homopolymer
dl-sec-Butyl acetate
Movinyl 50M
Mowilith 30
Mowilith 50
Mowilith 70
Mowilith 90
Mowilith M70
Poly(vinyl acetate)
Raviflex 43
Toabond 40H
Acetic Acid sec-Butyl Ester
Acetic acid,1-methylpropyl ester
PS 3h
Rhodopas HV 2
Acetic acid vinyl ester, polymers
Cemedine 196
Gelva 25
KSC503Q5R
Polisol S-3
Polyco 117FR
Polysol S 5
Polysol S 6
Protex (polymer)
Rhodopas 010
Ucar 15
Vinipaint 555
7525AF
76 Res
Bakelite LP 90
Bond CH 3
butan-2-yl acetate
Cevian 380
DCA 70
Gohensil E 50Y
Movinyl 114
Movinyl 801
NSC8034
Polyco 953
Rhodopas 5000SMR
SCHEMBL26183
SP 60
Vinac B 7
Vinac RP251
Vinalite D 50N
Vinnapas UW 50
A0025
Acetic acid, ethenyl ester, homopolymer
Asahisol 1527
CTK4A3858
D 50
Duvilax BD 20
Duvilax LM 52
Gelva CSV 16
HSDB 673
Merckogen 6000
Polyfox P 20
Polysol 1000AX
Polysol PS 10
Rhodopas 5425
Rhodopas A 10
Sakunol SN 08
Ucar 130
Vinac ASB 10
Vinapol A 16
Vinnapas B 17
Acetate de butyle secondaire [French]
Acetic acid, 1-methylpropyl ester
Acetic acid, sec-butyl ester
ASB 516
Bond CH 18
Borden 2123
EBD19792
Esnil P 18
Formvar 1285
Gelva S 55H
Gelva TS 22
Gelva TS 23
Gelva TS 30
Gelva TS 85
Gelva V 15
Gelva V 25
National starch 1014
OM 100
Polyco 2116
Polyco 2134
Polysol 1000
Polysol 1200
Rhodopas AM 041
RL00247
UK 131
Vinamul 9300
HSDB 1250
Kurare OM 100
Lemac 1000
LTBB002237
P-170
V 501
Vinnapas B 100
Acetic acid, vinyl ester, polymer
Cevian A 678
CH3COOCH(CH3)C2H5
D 50 M
DTXSID0047612
EP 1208
EP 1436
EP 1437
EP 1463
Gelva GP 702
Gelva V 100
Gelva V 800
Gohsenyl E 50 Y
LS-2470
Meikatex 5000NG60
NS 2842
NSC 8034
NSC-8034
OR 1500
OR033983
OR197533
OR282704
OR369105
RV225-5B
VA 0112
Acetic acid, 2-butoxy ester
Mokotex D 2602
sec-Butyl acetate, 99%
AN-24715
ANW-15227
Bond CH 1200
FCH1117739
LS-11208
TRA0099547
ACN-S002424
MFCD00009328
R 10688
S-Nyl-P 42
Elvacet 81-900
Plyamul 40-155
Plyamul 40-350
RTR-001140
TR-001140
Vinalite DS 41/11
AKOS015915371
D 50 (Polymer)
I14-5852
J-001429
J-520419
BRN 1720689
FT-0653023
SP 60 (Ester)
National 120-1207
Resyn 25-1014
Resyn 25-1025
WLN: 2Y1 & OV1
105-46-4
MCULE-8410375215
EINECS 203-300-1
Butyl acetates [UN1123] [Flammable liquid]
116698-48-7
MolPort-001-783-794
MolPort-039-193-725
Butyl acetates [UN1123] [Flammable liquid]
4-02-00-00148 (Beilstein Handbook Reference)
Microorganism:

Yes

IUPAC namebutan-2-yl acetate
SMILESCCC(C)OC(=O)C
InchiInChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
FormulaC6H12O2
PubChem ID7758
Molweight116.16
LogP1.22
Atoms20
Bonds19
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al., 2004
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a


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)


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)
Microorganism:

Yes

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


3-methylbutyl Butanoate

Mass-Spectra

Compound Details

Synonymous names
isoamylbutyrate
ISOPENTYL BUTANOATE
PQLMXFQTAMDXIZ-UHFFFAOYSA-N
Isopentyl butyrate
Isoamyl butanoate
Butyric acid isoamylester
3-methylbutylbutanoat
Isoamyl butyrate
Isoamyl butylate
Nat.isoamyl Butyrate
Butyric acid isoamyl
Isopentyl-n-butyrate
butyric acid isopentyl ester
Isoamyl butyrate, analytical standard
Isoamyl n-Butyrate
Isoamyl-n-butyrate
iso amyl butanoate
Isopentyl alcohol, butyrate
3-Methylbutyl butanoate
Iso Amyl Butyrate Natural
Iso-amyl butyrate
AC1L1PKF
Butyric Acid Isoamyl Ester
3-Methylbutyl butyrate
butanoic acid 3-methylbutyl ester
iso-Amyl n-butyrate
3-Methylbutyl n-butyrate
Butyric acid, isopentyl ester
ACMC-1BO1Y
Isoamyl butyrate (natural)
KSC176S3H
AC1Q66J8
NSC6548
1413AA
CTK0H6933
B0760
Butanoic acid, 3-methylbutyl ester
505AFM77VU
SCHEMBL112594
3-Methyl-1-butyl butanoate
CCRIS 6556
UNII-505AFM77VU
DTXSID3042059
SBB061109
OR198515
OR034318
NSC-6548
NSC 6548
LS-2364
CHEMBL3187370
Jsp000574
AK114198
A801410
ZINC1693597
CHEBI:87422
ANW-15326
AN-22421
EBD2210699
CJ-28358
AJ-30211
DSSTox_GSID_42059
CJ-06553
KB-52712
DSSTox_CID_22059
DSSTox_RID_79909
MFCD00044888
LMFA07010574
ZINC01693597
ST24030796
KB-254449
RTR-001242
ST50824694
TR-001242
AI3-06126
ACM51115641
I14-2591
AKOS015907968
FT-0627328
FEMA No. 2060
BRN 1702557
Tox21_300384
NSC 6548 (Related)
106-27-4
Isoamyl butyrate, >=98%, FCC, FG
NCGC00254545-01
NCGC00248015-01
MCULE-8558213018
EINECS 203-380-8
CAS-106-27-4
Isoamyl butyrate, natural, >=98%, FCC, FG
WE(4:0(3Me)/4:0)
InChI=1/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H
Microorganism:

Yes

IUPAC name3-methylbutyl butanoate
SMILESCCCC(=O)OCCC(C)C
InchiInChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
FormulaC9H18O2
PubChem ID7795
Molweight158.241
LogP2.68
Atoms29
Bonds28
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters carboxylic acids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
BacteriaKlebsiella Sp.n/aSchulz and Dickschat, 2007
FungiPenicillium Roqueforti (IBT 16404)n/aobtained fronm department of Biotechnology , Denmark Technical Universität at CopenhagenJelen, 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMS
BacteriaKlebsiella Sp.n/an/a
FungiPenicillium Roqueforti (IBT 16404) wheat kernel mediumincubated at 20°C for 14 days, isolation by SPME with different fibres


Ethyl Octanoate

Mass-Spectra

Compound Details

Synonymous names
Ethylcaprylate
YYZUSRORWSJGET-UHFFFAOYSA-N
Ethyl caprylate
ETHYL OCTANOATE
Caprylic acid ethylester
Ethyl octoate
Ethyl octylate
Ethyl octanoate, analytical reference material
octanoic acid ethyl
Caprylic acid ethyl ester
Ethyl n-octanoate
octanoic acid ethyl ester
AC1L1PKR
SCHEMBL454
Ethyl ester of octanoic acid
octanoic acid ethyl ester;
Octanoic acid, ethyl ester
n-Octanoic Acid Ethyl Ester
n-Caprylic acid ethyl ester
Ethyl octanoate (natural)
KSC175O5J
NSC8898
CTK0H5754
O0030
NE10664
ACMC-2098ja
C12292
WLN: 7VO2
81C5MOP582
LP001581
Jsp000577
LS-2744
NSC 8898
NSC-8898
DTXSID8051542
SBB061059
UNII-81C5MOP582
ZINC1648316
A801420
CHEBI:87426
DSSTox_GSID_51542
EBD2205436
ANW-15332
AN-22425
TRA0002297
MFCD00009552
LMFA07010447
DSSTox_CID_30094
TR-001246
ST51047128
RTR-001246
DB-040685
AI3-01977
AKOS000120258
J-001572
I14-2586
FT-0631592
BRN 1754470
FEMA No. 2449
Z794499482
Ethyl octanoate, ReagentPlus(R), >=99%
Tox21_303730
106-32-1
Ethyl octanoate, >=98%, FCC, FG
MCULE-2970505348
NCGC00357039-01
Ethyl caprylate, 99% 100g
Ethyl octanoate, Vetec(TM) reagent grade, 98%
CAS-106-32-1
EINECS 203-385-5
Ethyl octanoate, natural, >=98%, FCC, FG
MolPort-003-925-938
WE(2:0/8:0)
Microorganism:

Yes

IUPAC nameethyl octanoate
SMILESCCCCCCCC(=O)OCC
InchiInChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
FormulaC10H20O2
PubChem ID7799
Molweight172.268
LogP3.2
Atoms32
Bonds31
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
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 Sp.n/aSchulz and Dickschat, 2007
BacteriaLactobacillus Fermentum LSL 205nanaPogačić et al., 2016
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiSaccharomyces Cerevisiae CR1control citrus black spot disease fermentation processesToffano et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaEscherichia Coli ATCC15547TS brothGC-MS Super Qno
BacteriaEscherichia Sp.n/an/a
BacteriaLactobacillus Fermentum LSL 205curd-based broth mediumGC/MSYes
BacteriaSerratia Proteamaculans 42Mn/an/a
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiSaccharomyces Cerevisiae CR1YEPDAGC/MSno


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


Ethyl 3-methylbutanoate

Mass-Spectra

Compound Details

Synonymous names
Ethylisovalerate
Ethyl isopentanoate
Ethyl isovalerianate
PPXUHEORWJQRHJ-UHFFFAOYSA-
PPXUHEORWJQRHJ-UHFFFAOYSA-N
ETHYL ISOVALERATE
NATURAL ETHYL ISOVALERATE
Ethyl beta-methylbutyrate
Isopentanoic acid ethyl ester
Ethyl iso-pentanoate
Ethyl isovalerate, analytical standard
Isovaleric Acid Ethyl Ester
ethyl iso-valerate
Ethyl 3-methylbutanoate
AC1L1PWX
Ethyl 3-methylbutyrate
ACMC-1BQVM
Nat. Ethyl Isovalerate
AC1Q34NZ
Isovaleric acid, ethyl ester
3-Methylbutanoic acid ethyl ester
ethyl 3-methyl-butanoate
Ethyl isovalerate (natural)
3-Methylbutyric acid ethyl ester
KSC489Q3L
NSC8869
SCHEMBL27828
7792AF
3-Methyl-butanoic acid ethyl ester
I0194
CTK3I9835
Ethyl isovalerate, 98%
3-methyl-butyric acid ethyl ester
ZINC388077
CCRIS 1345
C12290
LS-2365
OR199856
SBB061114
OR012086
ZB011269
NSC 8869
CHEMBL3183097
NSC-8869
DTXSID3047057
CHEBI:31571
TRA0080160
SC-26816
ANW-15965
AN-22519
CJ-03100
DSSTox_GSID_47057
KB-51604
ZINC00388077
LMFA07010511
MFCD00009203
DSSTox_RID_82074
DSSTox_CID_27057
AI3-21996
9ZZ5597636
RTR-033998
ST51047176
TR-033998
AKOS008947869
J-002174
I14-2584
Butanoicacid, 3-methyl-, ethyl ester
FEMA No. 2463
FT-0627532
FT-0626198
BRN 1744677
UNII-9ZZ5597636
Tox21_301194
108-64-5
Butanoic acid, 3-methyl-, ethyl ester
F1905-7028
Ethyl isovalerate, >=98%, FCC, FG
(CH3)2CHCH2C(O)OC2H5
WLN: 2OV1Y1 & 1
Butyric acid, 3-methyl-, ethyl ester
NCGC00248327-01
MCULE-1409113611
NCGC00255092-01
EINECS 203-602-3
CAS-108-64-5
Ethyl isovalerate, natural, >=98%, FCC, FG
117442-70-3
MolPort-001-791-909
Ethyl isovalerate, purum, >=97.0% (GC)
WE(2:0/4:0(3Me))
Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI)
InChI=1/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
Microorganism:

Yes

IUPAC nameethyl 3-methylbutanoate
SMILESCCOC(=O)CC(C)C
InchiInChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
FormulaC7H14O2
PubChem ID7945
Molweight130.187
LogP1.71
Atoms23
Bonds22
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters alkenes

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaStreptococcus Dysgalactiaen/aHettinga et al., 2008
BacteriaStreptococcus Uberisn/aHettinga et al., 2008
FungiGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2020
BacteriaNannocystis Exedens Na EB37n/aDickschat 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
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 BorchiiT. 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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS
BacteriaStreptococcus DysgalactiaeMilkHS-SPME/GC-MS
BacteriaStreptococcus UberisMilkHS-SPME/GC-MS
FungiGeotrichum Candidummedium 863SPME-GC-MSyes
BacteriaNannocystis Exedens Na EB37n/an/a
FungiTuber Aestivumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber BorchiiYes
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS


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
Microorganism:

Yes

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


Ethyl Decanoate

Mass-Spectra

Compound Details

Synonymous names
RGXWDWUGBIJHDO-UHFFFAOYSA-N
ETHYL DECANOATE
Ethyl caprinate
Ethyl decylate
Ethyl caprate
Ethyl decanoate, analytical standard
Decanoic acid ethyl
Ethyl n-decanoate
Decanoic Acid Ethyl Ester
Capric acid ethyl ester
Ethyl ester of Decanoic acid
GY39FB86UO
Decanoic acid, ethyl ester
Capric acid, ethyl ester
Ethyl decanoate (natural)
KSC178Q1B
M411
n-Capric acid ethyl ester
AC1L1Q59
NSC8909
UNII-GY39FB86UO
D0022
CTK0H8810
RP17488
SCHEMBL116995
WLN: 9VO2
Jsp000801
NSC-8909
AK114201
SBB061060
LP005679
DTXSID0044363
LS-2720
CHEMBL3184829
NSC 8909
ZINC1648324
A802183
ACMC-20995x
CHEBI:87430
ANW-16147
AN-22601
DSSTox_GSID_44363
KB-51528
LMFA07010455
DSSTox_RID_80171
MFCD00009581
DSSTox_CID_24363
TR-002146
ST51047129
ST24030680
AI3-01976
RTR-002146
AKOS009158697
I14-2579
W-108688
TRA-0206045
FEMA No. 2432
BRN 1762128
FT-0626169
Ethyl decanoate, ReagentPlus(R), >=99%
Tox21_301180
110-38-3
Ethyl decanoate, >=98%, FCC, FG
NCGC00255078-01
NCGC00248319-01
MCULE-9201389917
CAS-110-38-3
EINECS 203-761-9
Ethyl decanoate, Vetec(TM) reagent grade, 98%
Ethyl decanoate, natural, >=98%, FCC, FG
MolPort-003-926-589
WE(2:0/10:0)
Microorganism:

Yes

IUPAC nameethyl decanoate
SMILESCCCCCCCCCC(=O)OCC
InchiInChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3
FormulaC12H24O2
PubChem ID8048
Molweight200.322
LogP4.09
Atoms38
Bonds37
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaLactobacillus Fermentum LSL 205nanaPogačić et al., 2016
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaLactobacillus Fermentum LSL 205curd-based broth mediumGC/MSYes
BacteriaSerratia Proteamaculans 42Mn/an/a
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes


Methyl 4-methoxybenzoate

Mass-Spectra

Compound Details

Synonymous names
DDIZAANNODHTRB-UHFFFAOYSA-N
methyl4-methoxybenzoate
Methyl p-methoxybenzoate
Methyl anisate
METHYL 4-METHOXYBENZOATE
4-methoxy methylbenzoate
METHYL PARA-ANISATE
Methyl p-anisate
methyl P-methoxy benzoate
Methyl-p-anisate
Methyl-p-Methoxy Benzoate
p-Methoxybenzoic acid methyl ester
ANISIC ACID METHYL ESTER
4-Methoxybenzoic acid methyl
4-(Methoxycarbonyl)anisole
Methyl 4-Anisate
AC1L1R4M
Methyl ester of p-Methoxybenzoic acid
4-Methoxybenzoic acid methyl ester
p-Anisic acid methyl ester
KSC119E6R
NSC7324
ACMC-209ajc
ZINC87933
4-methoxy-benzoic acid methyl ester
SCHEMBL231243
AS02499
ARONIS011593
RP22885
p-Anisic acid, methyl ester
2MFL7873W9
FEMA 2679
bmse010016
AN-9346
NSC 7324
ZB003141
DTXSID7047645
NSC-7324
OR011231
OR209324
SY003911
STK041805
AC-7084
CHEMBL1762668
SBB058204
LS-2900
M-5922
CHEBI:86903
UNII-2MFL7873W9
WLN: 1OVR DO1
SC-24120
KB-54413
AJ-10791
BR-46595
ST2413419
AK-46595
CJ-00703
Methyl p-anisate, 99%
DSSTox_GSID_47645
ANW-17926
DSSTox_CID_27645
RARECHEM AL BF 0083
MFCD00008437
ZINC00087933
BDBM50340087
DSSTox_RID_82472
TR-003554
DB-012814
AM20050128
RTR-003554
ST45048310
AI3-00229
AKOS000501135
I01-8152
W-108443
BRN 2208571
Benzoic acid, p-methoxy-, methyl ester
FT-0628647
FEMA No. 2679
LABOTEST-BB LT00782008
Tox21_302682
Methyl p-anisate, >=99%, FG
F1335-0002
Benzoic acid, 4-methoxy-, methyl ester
121-98-2
MCULE-7764530900
Methyl p-anisate, >=99% (capillary GC)
NCGC00256751-01
CAS-121-98-2
EINECS 204-513-2
MolPort-000-690-489
AQ-917/40232598
InChI=1/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H
Microorganism:

Yes

IUPAC namemethyl 4-methoxybenzoate
SMILESCOC1=CC=C(C=C1)C(=O)OC
InchiInChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
FormulaC9H10O3
PubChem ID8499
Molweight166.176
LogP1.82
Atoms22
Bonds22
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationBenzenoids Esters Ethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaChondromyces Crocatusn/aRespiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)Schulz and Dickschat, 2007
BacteriaChondromyces Crocatus Cm C2n/aRespiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)Dickschat et al., 2005_6
BacteriaChondromyces Crocatus Cm C5n/aDickschat et al., 2005_6
BacteriaMycobacterium Tuberculosisn/aRespiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)Syhre et al., 2008
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al., 2000
FungiLentinellus CochleatusRapior et al. 2002
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaChondromyces CrocatusLoewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MPSolid phase micro-extraction (SPME), GC/MS-MS
BacteriaChondromyces Crocatus Cm C2Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MPSolid phase micro-extraction (SPME), GC/MS-MS
BacteriaChondromyces Crocatus Cm C5Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MPSolid phase micro-extraction (SPME), GC/MS-MS
BacteriaMycobacterium TuberculosisLoewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MPSolid phase micro-extraction (SPME), GC/MS-MS
FungiPiptoporus BetulinusnaGC/MSNo
FungiTrametes SuaveolensnaGC/MSNo
FungiLentinellus Cochleatushydro-destillation, solvent extraction, GC-MSno


Methyl 2-aminobenzoate

Mass-Spectra

Compound Details

Synonymous names
Methylanthranilate
Methylester kyseliny anthranilove
o-methoxycarbonylaniline
o-Carbomethoxyaniline
Anthranilic acid methylester
methyl aminobenzoate
METHYL ANTHRANILATE
methyl antranilate
NATURAL METHYL ANTHRANILATE
VAMXMNNIEUEQDV-UHFFFAOYSA-N
2-Carbomethoxyaniline
NEROLI
Anthranilic acid methyl
Methyl o-aminobenzoate
Anthranilic acid methyl ester
ANTHRANILIC ACID:METHYL ESTER
O-methyl anthranilate
Nevoli oil
AC1L1REA
AC1Q5ZBB
Methyl 2-aminobenzoate
METHYL 2-ANTHRANILATE
METHYL-2-AMINOBENZOATE
Methylester kyseliny anthranilove [Czech]
o-Amino methyl benzoate
o-Aminobenzoic acid methyl ester
2-(Methoxycarbonyl)aniline
Anthranilic acid, methyl ester
Neroli oil, artifical
Neroli oil, artificial
AC1Q42HZ
Acetaminophen 100% Powder
Methyl anthranilate (natural)
2-Aminobenzoic acid methyl ester
methyl 2-amino-benzoate
Methyl ester of o-Aminobenzoic acid
KSC115A6D
o-Aminobenzoic acid, methyl ester
Natural Mandarin Pettigrain F.D.
NSC3109
PubChem13629
SCHEMBL57713
A0500
CTK0B5061
2-amino benzoic acid methyl ester
2-amino-benzoic acid methyl ester
2-Aminobenzoic acid, methyl ester
ACMC-209bu5
AS01236
BENZOIC ACID METHYL ESTER,2-AMINO
LS-775
RP21463
981I0C1E5W
Amino methyl benzoate, o-
C20634
CCRIS 1349
FEMA 2682
HSDB 1008
WLN: ZR BVO1
ZINC157525
BBL027653
CHEMBL1493986
DTXSID6025567
Jsp002075
NSC 3109
NSC-3109
OR025120
OR214658
OR214659
SBB059788
STK045541
ZB006711
CHEBI:73244
DSSTox_CID_5567
M-5862
Methyl 2-aminobenzoate, 99%
UNII-981I0C1E5W
AC-11600
AJ-15047
AK-41339
AN-23083
ANW-19611
CJ-01677
DSSTox_GSID_25567
KB-54722
LABOTEST-BB LTBB000479
SC-11429
ST2413278
TL8006109
TRA0074470
BB_SC-2799
DSSTox_RID_77832
MFCD00007710
ZINC00157525
AI3-01022
Benzoic acid, amino-, methyl ester
DB-042220
KB-228184
RTR-033354
ST45255311
TR-033354
AKOS000119222
Epa Pesticide Chemical Code 128725
I01-6584
W-108288
BRN 0606965
FEMA No. 2682
FT-0622414
Methyl anthranilate, natural, >=99%, FG
Methyl anthranilate, >=98%, FCC, FG
OTAVA-BB 1867348
Tox21_201657
Tox21_300347
134-20-3
F2141-0131
Benzoic acid, 2-amino-, methyl ester
Methyl 2-aminobenzoate, ReagentPlus(R), >=99%
MCULE-3500477192
NCGC00091409-01
NCGC00091409-02
NCGC00091409-03
NCGC00254347-01
NCGC00259206-01
CAS-134-20-3
EINECS 205-132-4
143202-08-8
Methyl 2-aminobenzoate, Vetec(TM) reagent grade, 98%
MolPort-000-004-891
Methyl anthranilate, natural (US), >=99%, FG
InChI=1/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H
Microorganism:

Yes

IUPAC namemethyl 2-aminobenzoate
SMILESCOC(=O)C1=CC=CC=C1N
InchiInChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3
FormulaC8H9NO2
PubChem ID8635
Molweight151.165
LogP1.8
Atoms20
Bonds20
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationBenzenoids Amines Esters nitrogen compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for methyl anthranilate is estimated as 1.9X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 0.027 mm Hg(1), and water solubility, 2,850 mg/liter(2). This Henry's Law constant indicates that methyl anthranilate 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 16 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 178 days(SRC). Methyl anthranilate's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl anthranilate is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984) (2) Beilstein Handbook of Organic Chemistry; 4th ed, EIV, 14: 1008 (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 methyl anthranilate is estimated as 250(SRC), using a log Kow of 1.88(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl anthranilate is expected to have moderate mobility in soil(SRC).
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. 42 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.71X10-2 mm Hg @ 25 deg C /Extrapolated/Perry 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
BacteriaChondromyces Crocatusn/aSchulz and Dickschat, 2007
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaChondromyces Crocatusn/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a


Butyl Benzoate

Mass-Spectra

Compound Details

Synonymous names
butylesterkyselinybenzoove
benzoicacidbutylestet
Butylbenzoate
butylbenzoat
anthrapoleaz
Butylester kyseliny benzoove
XSIFPSYPOVKYCO-UHFFFAOYSA-N
BUTYL BENZOATE
Anthrapole AZ
benzoic acid butyl
Marvanol Carrier BB
1-butylbenzoate
AC1Q2XAF
Butyl benzoate, analytical standard
n-Butyl benzoate
Benzoic Acid Butyl Ester
Dai Cari XBN
AC1L1RJ4
Butylester kyseliny benzoove [Czech]
Benzoic acid n-butyl ester
ACMC-1C7KL
Butyl ester of benzoic acid
1TGZ0D0O8I
I989
KSC178O8D
Benzoic acid, butyl ester
SCHEMBL97514
UNII-1TGZ0D0O8I
NSC8474
WLN: 4OVR
B0066
Butyl benzoate, >=98%
CTK0H8781
NE10655
Butyl benzoate, 99%
Hipochem B-3-M
HSDB 2089
NSC 8474
CHEMBL1868953
NSC-8474
OR033953
SBB060566
AK114221
DTXSID8040694
STL453779
A807102
ZINC1586768
LS-36348
KB-75825
DSSTox_GSID_40694
AN-43781
ANW-20162
AJ-27588
CJ-05549
CJ-25308
ZINC01586768
DSSTox_RID_79547
MFCD00009439
ACN-S002076
DSSTox_CID_20694
TR-004900
ST50405186
ST24046263
RTR-004900
AI3-00521
I01-6448
AKOS009028883
J-006874
BRN 1867073
FT-0623301
Z291836066
Tox21_300510
EN300-19222
136-60-7
F8880-4634
NCGC00254500-01
NCGC00163973-02
NCGC00163973-01
MCULE-4166908075
CAS-136-60-7
EINECS 205-252-7
MolPort-001-783-864
4-09-00-00290 (Beilstein Handbook Reference)
Microorganism:

Yes

IUPAC namebutyl benzoate
SMILESCCCCOC(=O)C1=CC=CC=C1
InchiInChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
FormulaC11H14O2
PubChem ID8698
Molweight178.231
LogP3.3
Atoms27
Bonds27
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Esters

mVOC Specific Details

Boiling Point
DegreeReference
250 DEG CBudavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 238
Volatilization
Based upon a water solubility of 59 mg/L(1) and an extrapolated vapor pressure of 0.01 mm Hg at 25 deg C(2), the Henry's Law constant for butyl benzoate can be estimated to be 3.97X10-5 atm cu m/mole; a Henry's Law constant of this magnitude indicates that volatilization from environmental waters is possible, but should not be rapid(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated to be about 33 hours(3,SRC). Volatilization half-life from an model environmental pond (2 meters deep) can be estimated to be about 20 days(4,SRC).
Literature: (1) Haas JM et al; Amer Dyestuff Reporter 64: 34, 36, 49 (1975) (2) Katayama H; J Chem Eng Data 33: 75-7 (1988) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods Washington, DC: Amer Chem Soc pp. 15-15 to 15-29 (1990) (4) USEPA; EXAMS II Computer Simulation (1987)
Solubility
PRACTICALLY INSOL IN WATER
Literature: Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 238
Literature: #SOL IN ALCOHOL, ETHER AND ACETONE
Literature: Lide, D.R. (ed). CRC Handbook of Chemistry and Physics. 72nd ed. Boca Raton, FL: CRC Press, 1991-1992., p. 3-98
Literature: #MISCIBLE WITH OILS AND HYDROCARBONS
Literature: Browning, E. Toxicity and Metabolism of Industrial Solvents. New York: American Elsevier, 1965., p. 590
Literature: #Water solubility of 59 mg/l.
Literature: Haas JM et al; Amer Dyestuff Reporter 64: 34, 36, 49 (1975)
Soil Adsorption
A Koc of 125 was experimentally determined for butyl benzoate(1); this Koc value indicates high soil mobility(2).
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.01 mm Hg at 25 deg C.Katayama H; J Chem Eng Data 33: 75-7 (1988)

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaDinoroseobacter Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaDinoroseobacter Sp.n/an/a