Results for:
PubChem ID: 7997

Propyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Propylester kyseliny octove
YKYONYBAUNKHLG-UHFFFAOYSA-N
Propyl ethanoate
Octan propylu
Propyl acetate
1-Acetoxypropane
acetic acid propyl
n-propanol acetate
n-Propyl ethanoate
4PA
Acetate de propyle normal
N-PROPYL ACETATE
Propyl acetate, analytical standard
Acetic acid propyl ester
ACETIC ACID,PROPYL ESTER
ACMC-1BVDG
CH3COOCH2CH2CH3
1-Propyl acetate
Acetic acid n-propyl ester
Propyl ester of acetic acid
Propylester kyseliny octove [Czech]
AC1L1Q10
Acetic acid, propyl ester
KSC175S2F
Propyl Acetate (Industrial Grade)
7322AF
CHEMBL44857
Octan propylu [Polish]
Propyl Acetate (Fragrance Grade)
Propyl Acetate, pharmaceutical secondary standard; traceable to USP
SCHEMBL14991
UN1276
4AWM8C91G6
A0044
CTK0H5922
HSDB 161
n-Propyl ester of acetic acid
Acetic acid, n-propyl ester
DB01670
NSC72025
Propyl acetate, 99%
RL00411
Acetate de propyle normal [French]
n-Propyl acetate (natural)
UNII-4AWM8C91G6
WLN: 3OV1
DTXSID6021901
LP066978
LS-3066
OR012097
OR200349
SBB060305
STL280317
UN 1276
CHEBI:40116
DSSTox_CID_1901
Propyl acetate, United States Pharmacopeia (USP) Reference Standard
ZINC1697403
AN-42947
ANW-16069
CJ-06610
CJ-28496
DSSTox_GSID_21901
KB-59994
NSC 72025
NSC-72025
TRA0009546
DSSTox_RID_76393
MFCD00009372
Propyl acetate, >=99.5%
ZINC01697403
AI3-24156
Propyl acetate, >=98%, FG
RTR-002068
ST51046519
TR-002068
AKOS008949448
J-002310
BRN 1740764
FEMA No. 2925
FT-0082288
FT-0621756
FT-0627474
I14-17850
N-Propyl acetate LBG-64752
Tox21_202012
109-60-4
MCULE-7327042566
NCGC00249148-01
NCGC00259561-01
CAS-109-60-4
EINECS 203-686-1
n-Propyl acetate, 99% 500ml
Propyl acetate, natural, >=97%, FCC, FG
7728-EP2269986A1
7728-EP2281821A1
7728-EP2284159A1
7728-EP2287152A2
7728-EP2292606A1
7728-EP2295414A1
7728-EP2298729A1
7728-EP2298756A1
7728-EP2298763A1
7728-EP2305642A2
7728-EP2305667A2
7728-EP2308838A1
7728-EP2308857A1
7728-EP2380568A1
MolPort-001-768-946
28294-EP2277866A1
28294-EP2280014A2
28294-EP2287168A2
28294-EP2305676A1
28294-EP2305825A1
28294-EP2314577A1
n-Propyl acetate [UN1276] [Flammable liquid]
n-Propyl acetate [UN1276] [Flammable liquid]
4-02-00-00138 (Beilstein Handbook Reference)
InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H
Microorganism:

Yes

IUPAC namepropyl acetate
SMILESCCCOC(=O)C
InchiInChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
FormulaC5H10O2
PubChem ID7997
Molweight102.133
LogP0.8
Atoms17
Bonds16
H-bond Acceptor1
H-bond Donor0
Chemical Classificationesters

mVOC Specific Details

Volatilization
The Henry's Law constant for n-propyl acetate is reported as 2.18X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that n-propyl 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 7 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 5.2 days(SRC). n-Propyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Propyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 35.9 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) Yaws CL; Handbook of Vapor Pressure Vol 2 C5-C7 Compounds. Houston, TX: Gulf Publ Co TX (1994)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-propyl acetate can be estimated to be 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-propyl 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 19, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
35.9 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure Volume 2 C5-C7 Compounds. Houston, TX; Gulf Publ. Co. (1994)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Rufum March et al., 2006
BacteriaLactobacillus Salivarius DSM 20555 as a biomarker for a breath test for detection of cariesHertel et al., 2015
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber RufumPressure balanced head-space sampling and GC/TOF-MSNo
BacteriaLactobacillus Salivarius DSM 20555Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
FungiPenicillium Commune PittMEAGC/MS