Results for:
PubChem ID: 7997

Propyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Propyl acetate
109-60-4
N-PROPYL ACETATE
Acetic acid, propyl ester
Propyl ethanoate
1-Acetoxypropane
1-Propyl acetate
n-Propyl ethanoate
Octan propylu
Acetic acid n-propyl ester
Acetate de propyle normal
n-Propyl acetate (natural)
Acetic acid propyl ester
FEMA No. 2925
Propylester kyseliny octove
NSC 72025
HSDB 161
n-propanol acetate
EINECS 203-686-1
Acetic acid, n-propyl ester
UNII-4AWM8C91G6
BRN 1740764
4AWM8C91G6
DTXSID6021901
CHEBI:40116
AI3-24156
NSC-72025
DTXCID301901
ACETIC ACID,PROPYL ESTER
EC 203-686-1
4-02-00-00138 (Beilstein Handbook Reference)
PROPYL ACETATE (USP-RS)
PROPYL ACETATE [USP-RS]
Octan propylu [Polish]
Acetate de propyle normal [French]
Propylester kyseliny octove [Czech]
UN1276
?Propyl acetate
Propyl acetate, 99%
CH3COOCH2CH2CH3
Acetic acid-n-propyl ester
Propyl ester of acetic acid
PROPYL ACETATE [MI]
FEMA NUMBER 2935
SCHEMBL14991
PROPYL ACETATE [FCC]
WLN: 3OV1
CHEMBL44857
PROPYL ACETATE [FHFI]
PROPYL ACETATE [INCI]
Propyl acetate, >=99.5%
Propyl acetate, >=98%, FG
N-PROPYL ACETATE [HSDB]
N-Propyl acetate LBG-64752
Propyl acetate, analytical standard
ACETIC ACID, N-PROPYL ETHER
NSC72025
Tox21_202012
MFCD00009372
STL280317
AKOS008949448
DB01670
MCULE-7327042566
UN 1276
NCGC00249148-01
NCGC00259561-01
CAS-109-60-4
LS-13075
DB-040874
A0044
NS00003289
Propyl acetate, natural, >=97%, FCC, FG
n-Propyl acetate [UN1276] [Flammable liquid]
Q415750
Analytical Reagent, inverted exclamation markY99.0%
J-002310
InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H
Propyl acetate, United States Pharmacopeia (USP) Reference Standard
Propyl Acetate, Pharmaceutical Secondary Standard; Certified Reference Material
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
Molweight102.13
LogP1.2
Atoms7
Bonds3
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters
CHEBI-ID40116
Supernatural-IDSN0453233

mVOC Specific Details

Boiling Point
DegreeReference
101.3 °C peer reviewed
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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida GlabrataNANAHertel et al. 2016a
EukaryotaCandida AlbicansNANAHertel et al. 2016a
EukaryotaCandida TropicalisNANAHertel et al. 2016a
ProkaryotaEscherichia ColiNANABoots et al. 2014
EukaryotaFusarium OxysporumonionWang et al. 2018
EukaryotaFusarium ProliferatumonionWang et al. 2018
EukaryotaTuber RufumNAMarch et al. 2006
ProkaryotaLactobacillus Salivarius as a biomarker for a breath test for detection of cariesNAHertel et al. 2016
EukaryotaPenicillium Communenain dry-cured meat products, cheeseSunesson et al. 1995
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
EukaryotaHanseniaspora UvarumNANAGe et al. 2021
EukaryotaSaccharomycopsis CrataegensisNANAGe et al. 2021
EukaryotaMetschnikowia PulcherrimaNANAGe et al. 2021
EukaryotaPichia KluyveriNANAGe et al. 2021
EukaryotaRhodosporidiobolus LusitaniaeNANAGe et al. 2021
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
EukaryotaSaccharomycopsis ViniNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
EukaryotaHanseniaspora ValbyensisNANATran et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida GlabrataSDATD/GC-MSno
EukaryotaCandida AlbicansSDATD/GC-MSno
EukaryotaCandida TropicalisSDATD/GC-MSno
ProkaryotaEscherichia ColiMueller–HintonTD/GC-MSno
EukaryotaFusarium OxysporumLiquid onion extract medium (LOM)SPME, GC-MSyes
EukaryotaFusarium ProliferatumLiquid onion extract medium (LOM)SPME, GC-MSyes
EukaryotaTuber RufumPressure balanced head-space sampling and GC/TOF-MSno
ProkaryotaLactobacillus SalivariusBrain-Heart-Infusion agarTenax-trap/GC-MSno
EukaryotaPenicillium CommuneMEAGC/MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
EukaryotaHanseniaspora Uvarumgrape juiceLC-15C HPLCno
EukaryotaSaccharomycopsis Crataegensisgrape juiceLC-15C HPLCno
EukaryotaMetschnikowia Pulcherrimagrape juiceLC-15C HPLCno
EukaryotaPichia Kluyverigrape juiceLC-15C HPLCno
EukaryotaRhodosporidiobolus Lusitaniaegrape juiceLC-15C HPLCno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomycopsis Vinisynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
EukaryotaHanseniaspora Valbyensissugared green and black teaHS-SPME-GC/MSno