Results for:
PubChem ID: 31276

3-methylbutyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Isoamylazetat
acetate d'isopentyle
Isoamylester kyseliny octove
Isopentyl ethanoate
acetate d'isoamyle
Isoamyl ethanoate
Isopentyl acetate
MLFHJEHSLIIPHL-UHFFFAOYSA-N
Amylacetic ester
beta-Methylbutyl acetate
ISOAMYL ACETATE
Isopentyl Alcohol Acetate
Bananan Oil
Isopentyl acetate, analytical standard
pear essence
2-Methylbutyl ethanoate
3-Methylbutyl ethanoate
Amyl acetate ester
Banana oil
Isopentyl ester acetic acid
3-Methylbutyl acetate
AC1L1LAP
Acetic Acid Isoamyl Ester
beta-Methyl butyl acetate
Iso-amyl acetate
Isoamyl acetate
Isopentyl alcohol, acetate
Pear oil
ACMC-1BTOS
I-Amyl acetate
Iso Amyl Acetate Natural
acetate de 3-methylbutyle
Acetic acid, isopentyl ester
Amyl acetate, common
Nat. Isoamyl Acetate
Acetic acid 3-methylbutyl ester
Acetic acid, isoamyl ester
Isoamylester kyseliny octove [Czech]
Isoamyl acetate (natural)
KSC176A6P
7794AF
CHEMBL42013
NSC9260
SCHEMBL27086
3-Methylbutyl ester of acetic acid
A0033
A0264
CTK0H6067
QSPL 103
.beta.-Methyl butyl acetate
3-Methyl butyl ester acetic acid
acetic acid 3-methyl butyl ester
Acetic Acid 3-Methyl-Butyl Ester
Acetic acid, 3-methylbutyl ester
LS-687
RL01089
3-Methyl-1-butanol acetate
3-Methyl-1-butanyl acetate
C12296
CCRIS 6051
HMS2270G21
HSDB 1818
Isopentyl acetate, anhydrous, >=99%
Jargonelle pear essence (Salt/Mix)
ZINC388082
3-Methyl-1-butyl acetate
DTXSID9025453
FEMA Number 2055
Jsp001596
NSC 9260
NSC-9260
OR033982
SBB040873
STL280371
ZB011273
A805166
CHEBI:31725
DSSTox_CID_5453
AN-22930
ANW-18175
CJ-03104
DSSTox_GSID_25453
FCH1113855
KB-52710
SC-22806
TRA0038611
3-Methyl-1-butanol, acetate
DSSTox_RID_77792
Isopentyl acetate, LR, >=95%
Isopentyl acetate, reagent grade, 98%
MFCD00008946
ZINC00388082
3-methyl-but-1-yl acetate
AI3-00576
RTR-003728
ST50214469
TR-003728
AKOS000269068
I14-2590
J-004996
BRN 1744750
FEMA No. 2055
FT-0621746
MLS002454411
SMR001253743
Z135787824
Tox21_201257
Tox21_300373
123-92-2
UNII-Z135787824
Isoamyl acetate, >=95%, FCC, FG
Isopentyl acetate, SAJ special grade, >=98.0%
WLN: 1Y1 & 2OV1
1-Butanol, 3-methyl-, acetate
Isopentyl acetate, SAJ first grade, >=93.0%
MCULE-3274854886
NCGC00091500-01
NCGC00091500-02
NCGC00091500-03
NCGC00254385-01
NCGC00258809-01
CAS-123-92-2
EINECS 204-662-3
29732-50-1
Isoamyl acetate, natural, >=97%, FCC, FG
Isoamyl acetate, natural, 70% isoamyl acetate basis, >=97%
MolPort-000-872-035
1-Butanol, 3-methyl-, 1-acetate
CH3C(O)O(CH2)2CH(CH3)2
In Commercial practice amyl invariably means isoamyl, unless it is prefaced by the n- for normal
Isopentyl acetate, 99%, cont. ca 10% other isomers
189067-EP2269986A1
4-02-00-00157 (Beilstein Handbook Reference)
Microorganism:

Yes

IUPAC name3-methylbutyl acetate
SMILESCC(C)CCOC(=O)C
InchiInChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
FormulaC7H14O2
PubChem ID31276
Molweight130.187
LogP1.53
Atoms23
Bonds22
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

mVOC Specific Details

Volatilization
The Henry's Law constant for isoamyl acetate is 5.87x10-4 atm-cu m/mole. This Henry's Law constant indicates that isoamyl 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)(3) is estimated as 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)(3) is estimated as 5 days(SRC). Isoamyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of isoamyl acetate from dry soil surfaces may exist(SRC) based upon a vapor pressure of 5.6 mm Hg(4).
Literature: (1) Hine J, Mookerjee PK; J Org Chem 40: 292-298 (1975) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 23, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1995)
Soil Adsorption
The Koc of isoamyl acetate is estimated as 130(SRC), using a log Kow of 2.25(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isoamyl is expected to have high mobility in soil.
Literature: (1) Daylight; Daylight Chemical Information Systems, ClogP on-line. Available from, as of Jun 24, 2015: http://www.daylight.com/ (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 23, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
5.6 mm Hg at 25 deg C /from experimentally derived coefficients/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
FungiMuscodor Crispansn/aMitchell et al., 2010
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaStaphylococcus Aureusn/aTait et al., 2014
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
BacteriaCitrobacter Sp.n/aSchulz and Dickschat, 2007
BacteriaKlebsiella Sp.n/aSchulz and Dickschat, 2007
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiHansenula Holstiiwhole beetles, beetle guts, loblolly pineBrand et al. 1977
FungiTuber BorchiiT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
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
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
FungiTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MS
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-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
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
BacteriaCitrobacter Sp.n/an/a
BacteriaKlebsiella Sp.n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiPenicillium Commune PittDG18,MEAGC/MS
FungiHansenula HolstiiPYGGC-MSno
FungiTuber BorchiiYes
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaSerratia Proteamaculans 42Mn/an/a
FungiTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo