Results for:
PubChem ID: 6584

Methyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Methylacetaat
Methylacetat
KXKVLQRXCPHEJC-UHFFFAOYSA-N
Methylester kiseliny octove
Devoton
Methyl ethanoate
Tereton
AcOMe
MeOAc
METHYL ACETATE
METHYL-ACETATE
Octan metylu
Acetate de methyle
Methyl acetic ester
AC1L1MUS
CH3COOCH3
Methyl acetate, analytical standard
Acetic acid methyl ester
ACETIC ACID,METHYL ESTER
CH3CO2CH3
Ethyl ester of monoacetic acid
Methylacetaat [Dutch]
Methylacetat [German]
1-Methyl acetate
Methyl ester of acetic acid
Methylester kiseliny octove [Czech]
AC1Q44F6
Acetic acid, methyl ester
HSDB 95
KSC378E1T
Methyl acetate (natural)
ACMC-209tiz
CHEMBL14079
UN1231
CTK2H8219
Methyle (acetate de)
Octan metylu [Polish]
S0300
Z1774
Acetate de methyle [French]
METHYL ACETATE, 97%
Metile (acetato di)
RL05058
C17530
CCRIS 5846
W684QT396F
WLN: 1VO1
DTXSID4021767
FEMA Number 2676
LS-1774
NSC405071
OR033976
OR342054
OR342055
STL281977
UN 1231
A839618
CHEBI:77700
DSSTox_CID_1767
Methyl acetate, United States Pharmacopeia (USP) Reference Standard
UNII-W684QT396F
ZINC1597766
AN-23982
ANW-42537
CJ-25643
DSSTox_GSID_21767
KB-54707
SC-74874
TRA0094982
DSSTox_RID_76314
MFCD00008711
ZINC01597766
LT00785639
Methyl acetate, >=98%, FG
Methyl acetate, reagent grade, 95%
NSC 405071
NSC-405071
RTR-037852
TR-037852
AKOS000120042
I14-2599
J-522583
Z19628359
FEMA No. 2676
FT-0600347
FT-0621748
Methyle (acetate de) [French]
Metile (acetato di) [Italian]
79-20-9
Methyl acetate, anhydrous, 99.5%
Methyl acetate, ReagentPlus(R), 99%
Tox21_113243
Tox21_200057
CAS-79-20-9
Methyl acetate, natural, 98%, FG
MCULE-7368066093
Methyl acetate, 99% 500ml
NCGC00090940-01
NCGC00090940-02
NCGC00257611-01
EINECS 201-185-2
Methyl acetate, for HPLC, >=99.8%
Methyl acetate, JIS special grade, >=99.5%
Methyl acetate, SAJ first grade, >=99.0%
Methyl acetate [UN1231] [Flammable liquid]
7727-EP2269975A2
7727-EP2269986A1
7727-EP2269997A2
7727-EP2272822A1
7727-EP2275407A1
7727-EP2275415A2
7727-EP2280001A1
7727-EP2281821A1
7727-EP2284169A1
7727-EP2284174A1
7727-EP2287152A2
7727-EP2287161A1
7727-EP2287162A1
7727-EP2289509A2
7727-EP2292597A1
7727-EP2292609A1
7727-EP2295406A1
7727-EP2298750A1
7727-EP2298756A1
7727-EP2305642A2
7727-EP2305666A1
7727-EP2305667A2
7727-EP2305683A1
7727-EP2305825A1
7727-EP2308857A1
7727-EP2308864A1
7727-EP2311839A1
7727-EP2314589A1
7727-EP2316837A1
7727-EP2380568A1
MolPort-001-783-796
Methyl acetate [UN1231] [Flammable liquid]
InChI=1/C3H6O2/c1-3(4)5-2/h1-2H
Microorganism:

Yes

IUPAC namemethyl acetate
SMILESCC(=O)OC
InchiInChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
FormulaC3H6O2
PubChem ID6584
Molweight74.079
LogP-0.08
Atoms11
Bonds10
H-bond Acceptor1
H-bond Donor0
Chemical Classificationesters

mVOC Specific Details

Volatilization
The Henry's Law constant for methyl acetate is 1.15X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that methyl 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 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 days(SRC). Methyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of methyl acetate from dry soil surfaces may exist(SRC) based upon a vapor pressure of 216.2 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Ambrose D et al; J Chem Therm 13: 795-802 (1981)
Soil Adsorption
The Koc of methyl acetate is estimated as 9.1(SRC), using a log Kow of 0.18(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl acetate is expected to have very high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. nn (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Sept 22, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
216.2 mm Hg at 25 deg CAmbrose D et al; J Chem Therm 13: 795-802 (1981)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiPaecilomyces Variotii Bainnacompost, soils, food productsSunesson et al., 1995
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
FungiPaecilomyces Variotii BainMEAGC/MS
FungiPenicillium Commune PittMEAGC/MS