Record Information
Version1.0
Creation date2010-04-08 22:08:15 UTC
Update date2018-05-28 23:19:45 UTC
Primary IDFDB008786
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nameo-Tolyl acetate
DescriptionIt is used as a food additive .
CAS Number533-18-6
Structure
Thumb
Synonyms
SynonymSource
2-Methylphenyl acetic acidGenerator
2-AcetoxytolueneHMDB
2-Methylphenyl ester OF acetic acidHMDB
4-Cresyl acetateHMDB
Acetic acid, 2-methylphenyl esterHMDB
Acetic acid, methylphenyl esterHMDB
Acetic acid, O-tolyl esterHMDB
Acetic acid, O-tolyl ester (8ci)HMDB
Acetyl-O-cresolHMDB
O-AcetoxytolueneHMDB
O-Cresol acetateHMDB
O-CresolacetateHMDB
O-Cresyl acetateHMDB
O-Cresylic acetateHMDB
O-Methylphenyl acetateHMDB
Tolyl acetateHMDB
p-Cresyl acetateHMDB
Cresyl acetateHMDB
Para-cresyl acetateHMDB
2-Methylphenyl acetateHMDB
2-Methylphenyl ester of acetic acidbiospider
Acetic acid, o-tolyl esterbiospider
Acetic acid, o-tolyl ester (8CI)biospider
Acetoxytoluene, o-biospider
Acetyl-o-cresolbiospider
Cresyl acetate, o-biospider
Cresylic acetate, o-biospider
Methylphenyl acetate, o-biospider
O-acetoxytoluenebiospider
O-cresol acetatebiospider
O-cresolacetatebiospider
O-cresyl acetatebiospider
O-cresylic acetatebiospider
O-methylphenyl acetatebiospider
o-Tolyl acetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP1.96ALOGPS
logP2.09ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.23 m³·mol⁻¹ChemAxon
Polarizability16.04 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H10O2
IUPAC name2-methylphenyl acetate
InChI IdentifierInChI=1S/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3
InChI KeyAMZORBZSQRUXNC-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OC1=CC=CC=C1C
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
Classification
Description belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Toluene
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.98%; H 6.71%; O 21.31%DFC
Melting PointNot Available
Boiling PointBoiling Pt : 208 oCDFC
Experimental Water SolubilityNot Available
Experimental logP1.93HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-2f6069670cdd8c182d83View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-53c10d980e9c8b682bc0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1900000000-614851cf9c5ebcbe1560View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-2900000000-cf28f71818cfe2171282View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9700000000-b6838ccde642e4daeb0bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-5900000000-2f6069670cdd8c182d83View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-6900000000-53c10d980e9c8b682bc0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-1900000000-614851cf9c5ebcbe1560View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-2900000000-cf28f71818cfe2171282View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9700000000-b6838ccde642e4daeb0bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-8900000000-962e10c7639025d5dd55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-8ddbdd13f5ff408e0fc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-1900000000-9e0da9bfd21efc9be9e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kxr-9300000000-846e90bb67b04b094f3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-0900000000-c74be6483840dd7c7bf5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-0900000000-dcd58fee710ba0d7357cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9600000000-0db2fabe83f2a35faac1View in MoNA
ChemSpider ID21106000
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10778
Pubchem Substance IDNot Available
ChEBI ID389009
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32073
CRC / DFC (Dictionary of Food Compounds) IDDXH33-E:DXH35-G
EAFUS ID3688
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035001
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruit
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
medicinal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference