Results for:
Species: Cladosporium sp. D-c-4

Methyl Benzoate

Mass-Spectra

Compound Details

Synonymous names
Methyl benzenecarboxylate
Methylbenzoate
Methylester kyseliny benzoove
QPJVMBTYPHYUOC-UHFFFAOYSA-N
benzoic acid methylester
Clorius
METHYL BENZOATE
benzoic acid methyl
Methyl benzoate, analytical standard
Niobe oil
Oniobe oil
Oxidate le
benzoic acid methyl ester
Essence of niobe
Oil of niobe
AC1L1O4G
ACMC-20aioi
Methyl ester of benzoic acid
Methylester kyseliny benzoove [Czech]
Benzoic acid, methyl ester
METHYL BENZOATE-CARBONYL-13C
SCHEMBL7200
KSC487A6F
Methyl benzoate (natural)
CHEMBL16435
NSC9394
UN2938
WLN: 1OVR
B0074
CTK3I7062
METHYL,(BENZOYLOXY)-
ACT10969
Methyl benzoate, 99%
RP20261
6618K1VJ9T
C20645
CCRIS 5851
HSDB 5283
ZINC156868
BBL010502
DTXSID5025572
LS-1945
NSC 9394
NSC-9394
OR033951
OR271133
OR377905
SBB058212
SCHEMBL4790973
STK021498
UN 2938
ZB006457
A844641
CHEBI:72775
DSSTox_CID_5572
UNII-6618K1VJ9T
AJ-13898
AK-98161
AN-42658
ANW-75136
DSSTox_GSID_25572
KB-54731
SC-18079
SCHEMBL10330498
TRA0079771
BB_SC-7167
DSSTox_RID_77836
MFCD00008421
ZINC00156868
AI3-00525
RTC-060464
ST24031184
ST51015549
TC-060464
AKOS000120640
I01-2293
J-522592
Z19825577
FEMA No. 2683
FT-0622713
MLS001050185
SMR001216584
93-58-3
Methyl benzoate, >=99% (GC)
Tox21_201832
Tox21_303198
F0001-2239
CAS-93-58-3
Methyl benzoate, >=98%, FCC, FG
Methyl benzoate, for synthesis, 98.0%
MCULE-3681534655
NCGC00091665-01
NCGC00091665-02
NCGC00256939-01
NCGC00259381-01
EINECS 202-259-7
Methyl benzoate, natural, >=98%, FCC, FG
MolPort-001-783-861
1082718-77-1
102027-EP2272817A1
102027-EP2275469A1
102027-EP2287940A1
102027-EP2289965A1
102027-EP2301983A1
102027-EP2371831A1
Methyl benzoate [UN2938] [Keep away from food]
Methyl benzoate [UN2938] [Keep away from food]
InChI=1/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H
IUPAC namemethyl benzoate
SMILESCOC(=O)C1=CC=CC=C1
InchiInChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
FormulaC8H8O2
PubChem ID7150
Molweight136.15
LogP1.98
Atoms18
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Esters

mVOC Specific Details

Volatilization
The Henry's Law constant for methyl benzoate is estimated as 3.24X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.38 mm Hg(1), and water solubility, 2.1X10+3 mg/L(2). This Henry's Law constant indicates that methyl benzoate is expected to volatilize from water surfaces(3). 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 22 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)(3) is estimated as 14 days(SRC). Methyl benzoate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl benzoate is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.38 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds New York, NY: Amer Inst for Phys Prop Data (1989) (2) Riddick JA et al; Organic Solvents 4th ed. New York, NY: Wiley (1986) (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 adsorption of methyl benzoate was determined by a modified version of the OECD guideline 106, a batch equilibrium method, in three soils with different characteristics: an acid forest soil (Podzol), an agricultural soil (Alfisol), and a sediment. The respective Freundlich constants, Kf (1/n), for the three soils were 8.64 (0.81), 1.29 (0.85), and 1.51 (0.84)(1). Koc values for the Podzol, Alfisol and sediment were 178, 103, and 95, respectively(1). Methyl benzoate also has a reported log Koc value of 2.10 (Koc = 126)(2). Using a structure estimation method based on molecular connectivity indices(3), the Koc of methyl benzoate can be estimated to be 70(SRC). According to a classification scheme(3), methyl benzoate is expected to have moderate to high mobility in soil.
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Schuurmann G et al; Environ Sci Technol 40: 7005-11 (2006) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.38 mm Hg at 25 deg CDaubert, 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
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStigmatella Sp.n/aSchulz and Dickschat, 2007
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
Fungi Dickschat 2018
FungiCladosporium Sp. D-c-4nanaNaznin et al., 2014
FungiPhellinus Sp.n/aStotzky and Schenk, 1976
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStigmatella Sp.n/an/a
BacteriaStreptomyces Spp.n/an/a
Fungi no
FungiCladosporium Sp. D-c-4naSPME-GC/MSNo
FungiPhellinus Sp.n/an/a
FungiPhialophora Fastigiata ConantDG18GC/MS