Results for:
PubChem ID: 7762

Ethyl Butanoate

Mass-Spectra

Compound Details

Synonymous names
ETHYL BUTYRATE
Ethyl butanoate
105-54-4
Butyric acid ethyl ester
Ethyl n-butyrate
Butanoic acid, ethyl ester
Ethyl n-butanoate
Butyric ester
Butyric ether
Butanoic acid ethyl ester
Butyric acid, ethyl ester
FEMA No. 2427
FEMA Number 2427
Ethyl 1-butyrate
Ethyl butyrate (natural)
n-Butyric acid ethyl ester
NSC 8857
CCRIS 6554
HSDB 406
UNII-UFD2LZ005D
EINECS 203-306-4
UFD2LZ005D
Ethyl ester of butanoic acid
BRN 0506331
DTXSID6040111
CHEBI:88764
AI3-18427
NSC-8857
MFCD00009394
DTXCID4020111
4-02-00-00787 (Beilstein Handbook Reference)
UN1180
?Ethyl butyrate
UN 1180
Ethyl butyrate, 99%
Butyric acid-ethyl ester
SCHEMBL6115
ETHYL BUTYRATE [MI]
ETHYL BUTYRATE [FCC]
WLN: 3VO2
CHEMBL44800
ETHYL BUTYRATE [FHFI]
ETHYL N-BUTYRATE [HSDB]
FEMA 2427
NSC8857
Ethyl butyrate, analytical standard
Tox21_300065
LMFA07010874
Ethyl butyrate, >=98%, FCC, FG
AKOS008948342
MCULE-9977024136
NCGC00247893-01
NCGC00253968-01
CAS-105-54-4
B0759
Ethyl butyrate, natural, >=98%, FCC, FG
NS00012380
EN300-54773
Ethyl butyrate [UN1180] [Flammable liquid]
Q412270
J-001444
F0001-0107
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
LogP1.3
Atoms8
Bonds4
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters
CHEBI-ID88764
Supernatural-IDSN0260928

mVOC Specific Details

Boiling Point
DegreeReference
120 °C peer reviewed
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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANAThorn et al. 2011
ProkaryotaEnterococcus FaecalisNANAThorn et al. 2011
ProkaryotaEscherichia ColiNANAThorn et al. 2011
ProkaryotaProteus MirabilisNANAThorn et al. 2011
ProkaryotaPseudomonas AeruginosaNANAThorn et al. 2011
ProkaryotaStaphylococcus AureusNANAThorn et al. 2011
ProkaryotaStreptococcus PyogenesNANAThorn et al. 2011
EukaryotaCandida ParapsilosisNANAFitzgerald et al. 2022
EukaryotaCandida AlbicansNANAFitzgerald et al. 2022
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaEscherichia ColiNAKarami et al. 2017
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
EukaryotaSaccharomyces CerevisiaeNACaballero Ortiz et al. 2018
ProkaryotaStaphylococcus AureusChina Center of Industrial Culture collectionWang et al. 2018
EukaryotaAspergillus FlavusITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, ItalyJosselin et al. 2021
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
EukaryotaTuber Brumalen/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Rufumn/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Simonean/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
ProkaryotaKlebsiella Sp.n/aNASchulz and Dickschat 2007
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
ProkaryotaEscherichia Colin/aNAHettinga et al. 2008
ProkaryotaStaphylococcus Aureusn/aNAHettinga et al. 2008
EukaryotaGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2011
ProkaryotaLeuconostoc Mesenteroidesnagoat cheesePogačić et al. 2016
ProkaryotaSerratia Plymuthicanamaize rhizosphere, NetherlandsGarbeva et al. 2014
EukaryotaPenicillium Communenain dry-cured meat products, cheeseSunesson et al. 1995
EukaryotaTuber 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
EukaryotaTuber 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
ProkaryotaStreptococcus Uberisn/aNAHettinga et al. 2008
ProkaryotaStreptococcus Dysgalactiaen/aNAHettinga et al. 2008
ProkaryotaCoagulase-negative Staphylococcin/aNAHettinga et al. 2008
ProkaryotaEscherichia Colimilk of cowsHettinga et al. 2008
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
Meyerozyma GuilliermondiiXiong et al. 2023
Saccharomyces CerevisiaeQin et al. 2024
Saccharomyces CerevisiaePeng et al. 2023
Staphylococcus AureusWang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaTYESIFT-MSno
ProkaryotaEnterococcus FaecalisTYESIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaProteus MirabilisTYESIFT-MSno
ProkaryotaPseudomonas AeruginosaTYESIFT-MSno
ProkaryotaStaphylococcus AureusTYESIFT-MSno
ProkaryotaStreptococcus PyogenesTYESIFT-MSno
EukaryotaCandida ParapsilosisYPDSPME/GC-MSno
EukaryotaCandida AlbicansYPDSPME/GC-MSno
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaEscherichia ColiMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
EukaryotaSaccharomyces Cerevisiaemedium malt extract agar ± SucroseHS-SPME, GC-MSno
ProkaryotaStaphylococcus AureusSodium chloride brothSPME, GC-MSno
EukaryotaAspergillus FlavusSNA mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MSno
EukaryotaTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MSno
EukaryotaTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MSno
ProkaryotaKlebsiella Sp.n/an/ano
ProkaryotaCollimonas FungivoransHeadspace trapping/GC-MSno
ProkaryotaEscherichia ColiMilkHS-SPME/GC-MS no
ProkaryotaStaphylococcus AureusMilkHS-SPME/GC-MS no
EukaryotaGeotrichum Candidummedium 863SPME-GC-MSyes
ProkaryotaLeuconostoc Mesenteroidescurd-based broth mediumGC/MSyes
ProkaryotaSerratia Plymuthicasand containing artificial root exudatesGC/MSno
EukaryotaPenicillium CommuneMEAGC/MSno
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no
ProkaryotaStreptococcus UberisMilkHS-SPME/GC-MS no
ProkaryotaStreptococcus DysgalactiaeMilkHS-SPME/GC-MS no
ProkaryotaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS no
ProkaryotaEscherichia ColiGCMS DSQno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaWickerhamomyces Anomalusmedium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)SPME with GC-MSno
EukaryotaWickerhamomyces Anomalussolid-state fermentation starter culture DaquSPME coupled with GC-MSno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
Saccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno
Saccharomyces Cerevisiaesea buckthorn juiceHS-SPME-GC–MS/UHPLC–MSno
Staphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno