Results for:
PubChem ID: 31272

Butyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Butyl acetate
N-BUTYL ACETATE
123-86-4
Acetic acid, butyl ester
Butyl ethanoate
1-Butyl acetate
Acetic Acid Butyl Ester
n-Butylacetate
n-Butyl ethanoate
Butylacetat
Acetic acid n-butyl ester
Acetate de butyle
Butylacetaten
1-acetoxybutane
Octan n-butylu
Butyle (acetate de)
Butylester kyseliny octove
Butyl ester of acetic acid
NSC 9298
Butile(acetati di)
1-Butanol, acetate
MFCD00009445
CH3COO(CH2)3CH3
n-Butyl acetate, HPLC Grade
DTXSID3021982
CHEBI:31328
NSC-9298
1-Butylacetate
464P5N1905
Butyl acetate, n-
Butylacetat [German]
Butylacetaten [Dutch]
Octan n-butylu [Polish]
n-Butyl acetate (natural)
Acetate de butyle [French]
Butyle (acetate de) [French]
Butile (acetati di)
CCRIS 2287
HSDB 152
Butile (acetati di) [Italian]
Butylester kyseliny octove [Czech]
EINECS 204-658-1
BRN 1741921
ACETIC ACID,BUTYL ESTER
AI3-00406
nBuOAc
AcOBu
BuOAc
UNII-464P5N1905
n-BuOAc
Butyle(acetate de)
Essigsaeurebutylester
normal-butyl acetate
Essigsaeure-n-butylester
Butyl ester, acetic acid
EC 204-658-1
Acetic acid, n-butyl ester
BUTYL ACETATE [FCC]
SCHEMBL14969
BUTYL ACETATE [FHFI]
BUTYL ACETATE [INCI]
4-02-00-00143 (Beilstein Handbook Reference)
WLN: 4OV1
N-BUTYL ACETATE [MI]
n-Butyl acetate, ACS reagent
BUTYL ACETATE [MART.]
BUTYL ESTER ACETIC ACID
Butyl acetate, AR, 99.5%
Butyl acetate, LR, >=98%
CHEMBL284391
DTXCID101982
BUTYL ACETATE [USP-RS]
N-BUTYL ACETATE [HSDB]
FEMA NO. 2174
n-Butyl acetate Biochemical grade
NSC9298
Butyl acetate, ampule of 100 mg
Butyl acetate, analytical standard
Butyl acetate, anhydrous, >=99%
AMY11075
Butyl acetate, for HPLC, 99.7%
n-Butyl acetate, analytical standard
Tox21_201052
n-Butyl acetate, Semiconductor Grade
STL282735
Butyl acetate, >=99%, FCC, FG
AKOS000120198
Butyl acetate, natural, >=98%, FG
MCULE-2107021121
Butyl acetate, ACS reagent, >=99.5%
Butyl acetate, ReagentPlus(R), 99.5%
NCGC00091573-01
NCGC00091573-02
NCGC00258605-01
CAS-123-86-4
Butyl acetate, puriss. p.a., ACS reagent
A0024
A0228
Butyl acetate, SAJ first grade, >=98.0%
NS00009199
Butyl acetate, JIS special grade, >=99.0%
EN300-21265
n-Butylacetate 100 microg/mL in Acetonitrile
for HPLC, inverted exclamation markY99.7%(GC)
n-Butyl acetate [UN1123] [Flammable liquid]
A805161
Q411073
J-004991
J-519958
Q-200771
TRIBUTYL ACETYLCITRATE IMPURITY E [EP IMPURITY]
F0001-0371
Butyl acetate, >=99.5%, suitable for atomic absorption spectrometry
Butyl acetate, United States Pharmacopeia (USP) Reference Standard
InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H
Butyl acetate, Pharmaceutical Secondary Standard; Certified Reference Material
8JZ
Microorganism:

Yes

IUPAC namebutyl acetate
SMILESCCCCOC(=O)C
InchiInChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
FormulaC6H12O2
PubChem ID31272
Molweight116.16
LogP1.8
Atoms8
Bonds4
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters
CHEBI-ID31328
Supernatural-IDSN0068298

mVOC Specific Details

Boiling Point
DegreeReference
126 °C peer reviewed
Volatilization
The Henry's Law constant for n-butyl acetate is 2.81X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that n-butyl 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 6.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5.3 days(SRC). n-Butyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Butyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 11.5 mm Hg(3).
Literature: (1) Staudinger J, Roberts PV; Crit Rev Environ Sci Technol 26: 205-97 (1996) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. New York, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-butyl acetate can be estimated to be 19(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-butyl 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 13, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
11.5 mm Hg at 25 deg C /ext/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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAHewett et al. 2020
ProkaryotaStaphylococcus AureusNANAFilipiak et al. 2012
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
ProkaryotaStaphylococcus AureusChina Center of Industrial Culture collectionWang et al. 2018
ProkaryotaBacillus SubtilisvermicompostMu et al. 2017
ProkaryotaPaenibacillus PolymyxaNAMülner 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
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaBacillus Amyloliquefaciensn/aNALee et al. 2012
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
EukaryotaTuber Simonean/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
ProkaryotaMyxobacterium Sp.n/aNADickschat et al. 2004
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
ProkaryotaEscherichia Colin/aNATait et al. 2014
ProkaryotaKlebsiella Pneumoniaen/aNATait et al. 2014
ProkaryotaStaphylococcus Aureusn/aNATait et al. 2014
EukaryotaEndoconidiophora CoerulescensNABirkinshaw and Morgan 1950
EukaryotaHanseniaspora UvarumNANAGe et al. 2021
EukaryotaSaccharomycopsis CrataegensisNANAGe et al. 2021
EukaryotaMetschnikowia PulcherrimaNANAGe et al. 2021
EukaryotaPichia KluyveriNANAGe et al. 2021
EukaryotaRhodosporidiobolus LusitaniaeNANAGe et al. 2021
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
ProkaryotaPeribacillus Sp.NANAToral et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaStaphylococcus Aureustryptic soy brothTD/GC-MSno
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
ProkaryotaStaphylococcus AureusSodium chloride brothSPME, GC-MSno
ProkaryotaBacillus SubtilisGC–MSyes
ProkaryotaPaenibacillus PolymyxaNA mediaHS-SPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaStaphylococcus AureusBHI mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaBacillus AmyloliquefaciensTryptic soy agarSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno
EukaryotaTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MSno
ProkaryotaMyxobacterium Sp.n/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano
ProkaryotaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Columnno
ProkaryotaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Columnno
ProkaryotaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Columnno
EukaryotaEndoconidiophora Coerulescensno
EukaryotaHanseniaspora Uvarumgrape juiceLC-15C HPLCno
EukaryotaSaccharomycopsis Crataegensisgrape juiceLC-15C HPLCno
EukaryotaMetschnikowia Pulcherrimagrape juiceLC-15C HPLCno
EukaryotaPichia Kluyverigrape juiceLC-15C HPLCno
EukaryotaRhodosporidiobolus Lusitaniaegrape juiceLC-15C HPLCno
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
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
ProkaryotaStaphylococcus EquorumMOLPHS-SPME-GC/MSno
ProkaryotaStaphylococcus Equorumtryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaPeribacillus Sp.MOLPHS-SPME-GC/MSno