Results for:
PubChem ID: 31272

Butyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Essigsaeurebutylester
Butylacetaten
Butylacetat
Butylazetat
Butylester kyseliny octove
DKPFZGUDAPQIHT-UHFFFAOYSA-N
Butyl ethanoate
Essigsaeure-n-butylester
Butyl acetate
inverted exclamation mark currency Butile
normal-butyl acetate
1-acetoxybutane
1-Butylacetate
8JZ
AC1L1LAD
Acetate de butyle
acetic acid butyl
Butyl acetate, analytical standard
n-Butyl ethanoate
Acetic Acid Butyl Ester
ACETIC ACID,BUTYL ESTER
ACMC-1BOEJ
N-BUTYL ACETATE
Octan n-butylu
Butyl Acetate Reagent ACS Grade
Butylacetaten [Dutch]
1-Butyl acetate
Butylacetat [German]
Butile(acetati di)
Butyl ester of acetic acid
Butyle(acetate de)
n-Butyl acetate, analytical standard
n-Butyl acetate, Semiconductor Grade
Nat. Butyl Acetate
Acetic acid n-butyl ester
Acetic acid-n-Butyl Ester
Acetic acid, butyl ester
Butyl ester, acetic acid
Butylester kyseliny octove [Czech]
KSC175E2R
1-Butanol, acetate
7519AF
Butyl Acetate (Fragrance Grade)
Butyl Acetate (Industrial Grade)
NSC9298
SCHEMBL14969
A0024
A0228
Butyl acetate, pharmaceutical secondary standard; traceable to USP
CTK0H5228
HSDB 152
n-BUTYL ACETATE, ACS
Butile (acetati di)
Butyle (acetate de)
CHEMBL284391
LS-684
n-Butyl acetate, ACS reagent
n-Butyl acetate, HPLC Grade
RL01088
Acetate de butyle [French]
Acetic acid, n-butyl ester
Butyl acetate, n-
C12304
CCRIS 2287
inverted exclamation mark currency Acetic acid, n-butyl ester
LTBB002235
n-Butyl acetate (natural)
WLN: 4OV1
DTXSID3021982
NSC 9298
NSC-9298
Octan n-butylu [Polish]
OR034245
OR210253
STL282735
A805161
Butyl acetate, anhydrous, >=99%
Butyl acetate, United States Pharmacopeia (USP) Reference Standard
CH3COO(CH2)3CH3
CHEBI:31328
DSSTox_CID_1982
ZINC1699905
AN-22929
ANW-18171
CJ-28646
DSSTox_GSID_21982
KB-65000
SC-19009
TRA0076315
DSSTox_RID_76441
MFCD00009445
ZINC01699905
464P5N1905
AI3-00406
KB-200664
RTR-003725
TR-003725
AKOS000120198
Butyl acetate, LR, >=98%
J-004991
J-519958
Q-200771
BRN 1741921
Butile (acetati di) [Italian]
FT-0621752
UNII-464P5N1905
Butyle (acetate de) [French]
Butyl acetate, >=99.5%, suitable for atomic absorption spectrometry
Butyl acetate, ampule of 100 mg
Tox21_201052
123-86-4
Butyl acetate, natural, >=98%, FG
F0001-0371
Butyl acetate, >=99%, FCC, FG
Butyl acetate, ACS reagent, >=99.5%
MCULE-2107021121
NCGC00091573-01
NCGC00091573-02
NCGC00258605-01
Butyl acetate, AR, 99.5%
Butyl acetate, JIS special grade, >=99.0%
CAS-123-86-4
EINECS 204-658-1
Butyl acetate, for HPLC, 99.7%
Butyl acetate, SAJ first grade, >=98.0%
Butyl acetate, puriss. p.a., ACS reagent
Butyl acetate, ReagentPlus(R), 99.5%
n-Butyl acetate, 99% 500ml
7729-EP2269975A2
7729-EP2269986A1
7729-EP2269997A2
7729-EP2270009A1
7729-EP2270113A1
7729-EP2272822A1
7729-EP2272849A1
7729-EP2272935A1
7729-EP2274983A1
7729-EP2275407A1
7729-EP2275410A1
7729-EP2275411A2
7729-EP2275415A2
7729-EP2275469A1
7729-EP2277880A1
7729-EP2280000A1
7729-EP2280005A1
7729-EP2280274A2
7729-EP2281821A1
7729-EP2282200A2
7729-EP2283811A1
7729-EP2287152A2
7729-EP2287154A1
7729-EP2287940A1
7729-EP2289509A2
7729-EP2289884A1
7729-EP2289965A1
7729-EP2292597A1
7729-EP2292599A1
7729-EP2292610A1
7729-EP2295414A1
7729-EP2295417A1
7729-EP2295425A1
7729-EP2295438A1
7729-EP2298729A1
7729-EP2298753A1
7729-EP2298763A1
7729-EP2298828A1
7729-EP2301918A1
7729-EP2301983A1
7729-EP2302003A1
7729-EP2305667A2
7729-EP2305685A1
7729-EP2305686A1
7729-EP2308838A1
7729-EP2308857A1
7729-EP2308858A1
7729-EP2308872A1
7729-EP2308926A1
7729-EP2309564A1
7729-EP2311815A1
7729-EP2311816A1
7729-EP2311817A1
7729-EP2314558A1
7729-EP2316829A1
7729-EP2371831A1
7729-EP2374538A1
7729-EP2380568A1
7729-EP2380873A1
9295-EP2280014A2
9295-EP2287168A2
9295-EP2298772A1
9295-EP2305670A1
9295-EP2305676A1
9295-EP2305825A1
9295-EP2308839A1
9295-EP2308857A1
9295-EP2308872A1
9295-EP2309584A1
9295-EP2316829A1
MolPort-001-783-793
n-Butyl acetate [UN1123] [Flammable liquid]
n-Butyl acetate [UN1123] [Flammable liquid]
4-02-00-00143 (Beilstein Handbook Reference)
InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H
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
LogP1.25
Atoms20
Bonds19
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
FungiTuber Simonea March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaMyxobacterium Spp.n/aDickschat et al., 2004
BacteriaStaphylococcus Aureusn/aTait et al., 2014
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
Fungi Endoconidiophora CoerulescensBirkinshaw and Morgan 1950
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
FungiTuber SimoneaPressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaMyxobacterium Spp.n/an/a
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
Fungi Endoconidiophora Coerulescensno