Results for:
PubChem ID: 7762

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)