Results for:
PubChem ID: 12348

Pentyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Amyl acetate
Pentyl acetate
628-63-7
n-Amyl acetate
N-PENTYL ACETATE
Acetic acid, pentyl ester
Amyl acetic ester
1-Pentyl acetate
n-Pentyl ethanoate
Birnenoel
Pent-acetate
Acetic acid, amyl ester
Amyl acetic ether
Pent-acetate 28
1-Pentanol acetate
Acetic acid pentyl ester
Amylazetat
Octan amylu
Acetate d'amyle
Primary amyl acetate
pentyl ethanoate
Amylester kyseliny octove
Acetic acid n-amyl ester
1-Acetoxypentane
NSC 7923
1-Pentanol, acetate
828-63-7
Acetic acid, n-pentyl ester
92Q24NH7AS
DTXSID1027263
CHEBI:87362
NSC-7923
MFCD00009500
Prim-amyl acetate
Amylazetat [German]
DTXCID107263
Holiday Pet Repellent
Holiday Repellent Dust
Octan amylu [Polish]
Caswell No. 049A
n-Amyl acetate, normal
Acetate d'amyle [French]
Amyl acetate, n-
CAS-628-63-7
Dymon SWH Wasp & Hornet Spray
HSDB 5126
Amylester kyseliny octove [Czech]
n-Amyl acetate, normal (natural)
EINECS 211-047-3
UN1104
Amyl acetate (commercial)
EPA Pesticide Chemical Code 000169
Pentyl ester of acetic acid
BRN 1744753
pentylethanoate
UNII-92Q24NH7AS
n-pentylacetate
Amyl acetates
AI3-02729
Pentyl acetate, 99%
Acetic Acid Amyl Ester
Acetic acid, N-amyl ester
AMYL ACETATE [II]
AMYL ACETATE [INCI]
SCHEMBL10663
4-02-00-00152 (Beilstein Handbook Reference)
WLN: 5OV1
AMYL ACETATE [MART.]
CHEMBL47769
Amyl acetate, >=99%, FG
N-AMYL ACETATE [HSDB]
NSC7923
Pentyl acetate, analytical standard
Tox21_201628
Tox21_300360
LMFA07010176
STL268857
AKOS009031544
MCULE-4911325533
NCGC00248005-01
NCGC00248005-02
NCGC00254285-01
NCGC00259177-01
A0021
NS00008926
Amyl acetates [UN1104] [Flammable liquid]
EN300-19874
A834045
Pentyl acetate, puriss. p.a., >=98.5% (GC)
Q416972
J-003589
Z104475894
InChI=1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H
Microorganism:

Yes

IUPAC namepentyl acetate
SMILESCCCCCOC(=O)C
InchiInChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
FormulaC7H14O2
PubChem ID12348
Molweight130.18
LogP1.9
Atoms9
Bonds5
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters
CHEBI-ID87362
Supernatural-IDSN0284818

mVOC Specific Details

Boiling Point
DegreeReference
149.2 °C peer reviewed
Volatilization
The Henry's Law constant for n-amyl acetate is reported as 3.88X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that n-amyl 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 6 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 5.3 days(SRC). n-Amyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Amyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.5 mm Hg(3).
Literature: (1) Taft RW et al; Nature 313: 384-86 (1985) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. New York, NY: Hemisphere Publ Corp (1989)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-amyl acetate can be estimated to be 34(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-amyl 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 Nov 7, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
3.5 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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaMrakia Blollopisinhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaTausonia Pullulansinhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al. 2012
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
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
Meyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaMrakia Blollopisartificial nectar mediaGC-MSno
EukaryotaTausonia Pullulansartificial nectar mediaGC-MSno
EukaryotaTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF 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
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno