Results for:
PubChem ID: 8785

Benzyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Phenylmethyl ethanoate
Phenylmethyl acetate
alpha-Acetoxytoluene
Benzylester kyseliny octove
QUKGYYKBILRGFE-UHFFFAOYSA-N
Benzyl ethanoate
Benzyl Acetate Natural
BENZYL ACETATE
(Acetoxymethyl)benzene
Acetic acid phenylmethyl ester
Plastolin I
Acetic acid,phenylmethyl ester
ACETATO DE BENCILO
Acetic acid benzyl
Benzyl acetate, analytical standard
AC1Q1LCB
J0Z
ACETIC ACID:BENZYL ESTER
Acetic acid benzyl ester
Acetic acid, phenylmethyl ester
.alpha.-Acetoxytoluene
AC1L1RP1
Benzylester kyseliny octove [Czech]
Benzyl acetate + glycine combination
0ECG3V79ZJ
Benzyl ester of acetic acid
Benzyl acetate (natural)
KSC176K9F
Acetic acid, benzyl ester
NSC4550
UNII-0ECG3V79ZJ
SCHEMBL43745
CTK0H6592
E1501
Benzyl acetate, >=99%
A0022
BENZYL ACETATE,99+%
AS01460
RL01714
WLN: 1VO1R
ZINC157134
HSDB 2851
ACMC-1C253
FEMA 2135
DSSTox_CID_151
CCRIS 1423
C15513
CHEMBL1233714
STL283809
DTXSID0020151
SBB058375
NSC 4550
NSC-4550
ZB006567
OR218233
OR011104
CHEBI:52051
NCI-C06508
DSSTox_GSID_20151
KB-47793
ANW-20548
AN-23169
Caswell No. 081EA
CC-24469
FCH1111670
ZINC00157134
MFCD00008712
C-35172
DSSTox_RID_75403
RTR-005228
ST50824209
TR-005228
AI3-01996
KB-250608
J-007357
AKOS015841099
I01-6869
W-200649
FT-0621741
FEMA No. 2135
LABOTEST-BB LT00849692
Tox21_201826
Tox21_302841
140-11-4
NCGC00090779-01
Benzyl acetate, >=99%, FCC, FG
MCULE-7952998506
NCGC00259375-01
NCGC00256379-01
NCGC00090779-03
NCGC00090779-02
EINECS 205-399-7
CAS-140-11-4
Benzyl acetate, Selectophore(TM), >=99.5%
EC 205-399-7
Benzyl acetate, natural, >=99%, FCC, FG
MolPort-001-783-867
InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H
Microorganism:

Yes

IUPAC namebenzyl acetate
SMILESCC(=O)OCC1=CC=CC=C1
InchiInChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
FormulaCH3COOCH2C6H5
PubChem ID8785
Molweight150.177
LogP1.65
Atoms21
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Esters

mVOC Specific Details

Volatilization
The Henry's Law constant for benzyl acetate is estimated as 1.1X10-5 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 0.18 mm Hg(1), and water solubility, 3.1X10+3 mg/l(2). This value indicates that benzyl acetate is expected to volatilize from water surfaces(3,SRC). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 4.1 days(3,SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 34 days(3,SRC). Benzyl acetate's Henry's Law constant(1,2,SRC) indicates that volatilization from moist soil surfaces may be important(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., NY, NY: Hemisphere Pub Corp (1989) (2) Chemicals Inspection and Testing Institute; Biodegradation and Bioaccumulation Data of Existing Chemicals Based on the CSCL Japan. Japan Chemical Industry Ecology-Toxicology and Information Center. ISBN #4-89074-101-1 p. 3-84 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of benzyl acetate is estimated as approximately 180(SRC), using a log Kow of 1.96(1) and a regression-derived equation(2,SRC). According to a classification scheme(3), this estimated Koc value suggests that benzyl acetate is expected to have moderate 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. 57 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.177 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
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Phenazinium LMG 2247n/aBlom et al., 2011
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaBurkholderia Sordidicola LMG 22029n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBurkholderia Andropogonis LMG 2129LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenazinium LMG 2247MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sacchari LMG 19450MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sordidicola LMG 22029LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli OP50MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas ChlororaphisLB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Fluorescens WCS 417rLB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a