Results for:
PubChem ID: 8038

2-methylpropyl Acetate

Mass-Spectra

Compound Details

Synonymous names
ISOBUTYL ACETATE
110-19-0
2-Methylpropyl acetate
Isobutyl ethanoate
2-Methylpropyl ethanoate
Acetic acid, 2-methylpropyl ester
2-Methyl-1-propyl acetate
Acetic acid, isobutyl ester
Acetate d'isobutyle
iso-butyl acetate
Isobutylacetat
i-butyl acetate
beta-Methylpropyl ethanoate
Acetic Acid Isobutyl Ester
Isobutylazetat
Isobutyl acetate (natural)
Isobutylester kyseliny octove
FEMA No. 2175
FEMA Number 2175
NSC 8035
HSDB 609
UNII-7CR47FO6LF
EINECS 203-745-1
7CR47FO6LF
BRN 1741909
DTXSID5026837
CHEBI:50569
Essigsaeureisobutylester
AI3-15305
NSC-8035
.beta.-Methylpropyl ethanoate
2-Methyl-1-propanol, acetate
DTXCID906837
EC 203-745-1
4-02-00-00149 (Beilstein Handbook Reference)
Isobutyl acetate, 99%
ISOBUTYL ACETATE (USP-RS)
ISOBUTYL ACETATE [USP-RS]
Acetate d'isobutyle [French]
Isobutyl acetate; Acetic acid-isobutyl ester
UN1213
Isobutylester kyseliny octove [Czech]
iso-butylacetate
AcOiBu
Iso Butyl Acetate
Isobutyl acetate fcc
Tri IBAC
MFCD00008932
IBAC
Tri IsoButyl Acetate
Tri Iso Butyl Acetate
Isobutyl acetate, 8CI
beta-methylpropyl acetate
Acetic acid-isobutyl ester
Isobutyl acetate [UN1213] [Flammable liquid]
beta -methylpropyl ethanoate
SCHEMBL22678
2-Methylpropyl acetate, 9CI
CHEMBL46999
ISOBUTYL ACETATE [MI]
ISOBUTYL ACETATE [FCC]
ISOBUTYL ACETATE [FHFI]
ISOBUTYL ACETATE [HSDB]
ISOBUTYL ACETATE [INCI]
FEMA 2175
NSC8035
WLN: 1Y1 & 1OV1
Tox21_201735
Isobutyl acetate, analytical standard
STL280347
AKOS015901357
Isobutyl acetate, >=98%, FCC, FG
MCULE-4530584087
UN 1213
NCGC00249107-01
NCGC00259284-01
CAS-110-19-0
LS-13178
A0034
NS00005635
Isobutyl acetate, natural, >=97%, FCC, FG
Isobutyl acetate [UN1213] [Flammable liquid]
Q420657
J-002396
F0001-0218
Acetic acid-isobutyl ester 1000 microg/mL in Acetonitrile
InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H
Isobutyl acetate, United States Pharmacopeia (USP) Reference Standard
Microorganism:

Yes

IUPAC name2-methylpropyl acetate
SMILESCC(C)COC(=O)C
InchiInChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
FormulaC6H12O2
PubChem ID8038
Molweight116.16
LogP1.8
Atoms8
Bonds3
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters
CHEBI-ID50569
Supernatural-IDSN0107530

mVOC Specific Details

Boiling Point
DegreeReference
116.5 °C peer reviewed
Volatilization
The Henry's Law constant for isobutyl acetate is reported as 4.54X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that isobutyl 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 5.2 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)(2) is estimated as 4.9 days(SRC). Isobutyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Isobutyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 17.8 mm Hg(3).
Literature: (1) Betterton EA; pp. 1-50 in Gas Pollut: Character Cycl., Nriagu JO ed., New York, NY: John Wiley and Sons (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressure Vol 2 C5-C7 Compounds. Houston, TX: Gulf Pub Co (1994)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of isobutyl acetate can be estimated to be 16(SRC). According to a classification scheme(2), this estimated Koc value suggests that isobutyl 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 20, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
17.8 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Volume 1 - C1 to C4 Compounds. Houston, TX: Gulf Publ Co. (1994)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
ProkaryotaPseudomonas AeruginosaNANAFitzgerald et al. 2021
EukaryotaCandida GlabrataNANAHertel et al. 2016a
EukaryotaCandida TropicalisNANAHertel et al. 2016a
EukaryotaCandida AlbicansNANAHertel et al. 2016a
EukaryotaCandida KruseiNANAHertel et al. 2016a
EukaryotaSaccharomyces CerevisiaeNACaballero Ortiz et al. 2018
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
ProkaryotaXanthomonas Campestrisn/aNAWeise et al. 2012
EukaryotaPenicillium Communenain dry-cured meat products, cheeseSunesson et al. 1995
EukaryotaMuscodor Crispansn/aNAMitchell et al. 2010
ProkaryotaLactobacillus Salivarius as a biomarker for a breath test for detection of cariesNAHertel et al. 2016
ProkaryotaKlebsiella Sp.n/aNASchulz and Dickschat 2007
Meyerozyma GuilliermondiiXiong et al. 2023
Saccharomyces CerevisiaeQin et al. 2024
Lentinula EdodesGeng et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaEscherichia ColiBHISPME/GC-MSno
ProkaryotaPseudomonas AeruginosaLBSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSBSPME/GC-MSno
EukaryotaCandida GlabrataSDATD/GC-MSno
EukaryotaCandida TropicalisSDATD/GC-MSno
EukaryotaCandida AlbicansSDATD/GC-MSno
EukaryotaCandida KruseiSDATD/GC-MSno
EukaryotaSaccharomyces Cerevisiaemedium malt extract agar ± SucroseHS-SPME, GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaXanthomonas CampestrisNBIIClosed airflow-system/GC-MS and PTR-MSno
EukaryotaPenicillium CommuneDG18,MEAGC/MSno
EukaryotaMuscodor Crispanspotato dextrose agarSPME-GC-MSno
ProkaryotaLactobacillus SalivariusBrain-Heart-Infusion agarTenax-trap/GC-MSno
ProkaryotaKlebsiella Sp.n/an/ano
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
Lentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno