Results for:
PubChem ID: 7559

Methyl 2-phenylacetate

Mass-Spectra

Compound Details

Synonymous names
METHYL PHENYLACETATE
101-41-7
Methyl 2-phenylacetate
Benzeneacetic acid, methyl ester
Methyl benzeneacetate
Methyl alpha-toluate
Methyl phenylethanoate
Methyl benzeneethanoate
Phenylacetic Acid Methyl Ester
Phenylacetic acid, methyl ester
Acetic acid, phenyl-, methyl ester
FEMA No. 2733
EINECS 202-940-9
UNII-D4PDC41X96
NSC 401667
D4PDC41X96
DTXSID1044352
AI3-01971
NSC-9405
NSC-401667
Phenyl-acetic acid methyl ester
DTXCID9024352
HSDB 8384
EC 202-940-9
Methyl .alpha.-toluate
WLN: 1OV1R
Methyl 2-phenyl acetate
Mephaneine
methyl a-toluate
methy phenylacetate
methyl benzylformate
Methyl-2-phenylacetate
SCHEMBL4675
CHEMBL3189123
2-Phenylacetic acid methyl ester
FEMA 2733
Methyl ester of Phenylacetic acid
NSC9405
CHEBI:167404
METHYL PHENYLACETATE [FCC]
METHYL PHENYLACETATE [FHFI]
alpha-phenylacetic acid methyl ester
Tox21_300792
BBL010506
MFCD00008453
NSC401667
STL146152
AKOS000119976
CS-W018528
MCULE-9593207528
Methyl phenylacetate, analytical standard
NCGC00248170-01
NCGC00254696-01
CAS-101-41-7
HY-76063
Methyl phenylacetate, >=98%, FCC, FG
PD157967
PHENYLACETIC ACID METHYL ESTER [MI]
NS00001353
P0125
D77850
Methyl phenylacetate, ReagentPlus(R), >=99%
Q390681
Methyl phenylacetate, Vetec(TM) reagent grade, 98%
Flavor and Extract Manufacturers' Association No. 2733
InChI=1/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H
Microorganism:

Yes

IUPAC namemethyl 2-phenylacetate
SMILESCOC(=O)CC1=CC=CC=C1
InchiInChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
FormulaC9H10O2
PubChem ID7559
Molweight150.17
LogP1.8
Atoms11
Bonds3
H-bond Acceptor2
H-bond Donor0
Chemical Classificationbenzenoids esters aromatic compounds
CHEBI-ID167404
Supernatural-IDSN0054025

mVOC Specific Details

Boiling Point
DegreeReference
215 °C peer reviewed
Volatilization
The Henry's Law constant for methyl phenylacetate is estimated as 1.4X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that methyl phenylacetate 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)(3) is estimated as 2 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 28 days(SRC). Methyl phenylacetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl phenylacetate has a vapor pressure of 0.13 mm Hg(4) and exists as a liquid at environmental standard temperature and pressure; therefore, methyl phenylacetate may volatilize from dry soil(SRC).
Soil Adsorption
The Koc of methyl phenylacetate is estimated as 74(SRC), using a log Kow of 1.83(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl phenylacetate is expected to have high mobility in soil.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium TuberculosisNANASyhre and Chambers 2008
ProkaryotaMycobacterium BovisNANASyhre and Chambers 2008
ProkaryotaMycobacterium AviumNANASyhre and Chambers 2008
ProkaryotaCoraliitalea Coraliiisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
ProkaryotaMycobacterium Tuberculosisn/aRespiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)Syhre et al. 2008
EukaryotaAntrodia CamphorataNAChiang et al. 2013
EukaryotaAntrodia CinnamomeaNAChen et al. 2007
EukaryotaGloeophyllum OdoratumNAKahlos et al. 1994
EukaryotaGloeophyllum OdoratumnaSachsenwald near HamburgRösecke et al. 2000
ProkaryotaSalinispora Tropicanamarine sedimentGroenhagen et al. 2016
EukaryotaMetschnikowia HawaiiensisNANALjunggren et al. 2019
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium Tuberculosissheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium TuberculosisBacT/Alert® MPSPME/GC-MSno
ProkaryotaMycobacterium BovisLG + glycerolSPME/GC-MSno
ProkaryotaMycobacterium AviumBacT/Alert® MPSPME/GC-MSno
ProkaryotaMycobacterium TuberculosisLG + glycerolSPME/GC-MSno
ProkaryotaMycobacterium Bovissheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium AviumLG + glycerolSPME/GC-MSno
ProkaryotaMycobacterium BovisBacT/Alert® MPSPME/GC-MSno
ProkaryotaCoraliitalea Coraliimarine broth agarOSSA/GC-MSno
ProkaryotaMycobacterium TuberculosisLoewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MPSolid phase micro-extraction (SPME), GC/MS-MSno
EukaryotaAntrodia Camphoratano
EukaryotaAntrodia Cinnamomeano
EukaryotaGloeophyllum Odoratumno
EukaryotaGloeophyllum OdoratumnaGC/MSno
ProkaryotaSalinispora Tropicaseawater-based A1GC/MSno
EukaryotaMetschnikowia Hawaiiensisliquid YPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno