O-TOLYL ACETATE (CHEM007687)

Record Information
Version1.0
Creation Date2016-05-19 02:29:07 UTC
Update Date2026-08-25 07:53:39 UTC
Accession NumberCHEM007687
Identification
Common NameO-TOLYL ACETATE
ClassSmall Molecule
Description
o-Tolyl acetate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
O-Tolyl acetic acidGenerator
2-AcetoxytolueneHMDB
2-Methylphenyl acetateHMDB
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 acetic acidHMDB
p-Tolyl acetateMeSH
Chemical FormulaC9H10O2
Average Molecular Mass150.175 g/mol
Monoisotopic Mass150.068 g/mol
CAS Registry Number533-18-6
IUPAC Name2-methylphenyl acetate
Traditional Namecresyl acetate
SMILESCC(=O)OC1=CC=CC=C1C
InChI IdentifierInChI=1S/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3
InChI KeyAMZORBZSQRUXNC-UHFFFAOYSA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0032073
FooDB IDFDB008786
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21106000
ChEBI ID389009
PubChem Compound ID10778
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.