O-TOLYL ISOBUTYRATE (CHEM007690)

Record Information
Version1.0
Creation Date2016-05-19 02:29:09 UTC
Update Date2026-08-18 10:33:39 UTC
Accession NumberCHEM007690
Identification
Common NameO-TOLYL ISOBUTYRATE
ClassSmall Molecule
Description
2-Methylphenyl 2-methylpropanoate is a flavouring ingredient.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methylphenyl 2-methylpropanoic acidGenerator
FEMA 3753HMDB
Isobutyric acid, 2-methylphenyl esterHMDB
O-Cresyl isobutyrateHMDB
O-Methylphenyl isobutyrateHMDB
O-Tolyl 2-methylpropanoateHMDB
O-Tolyl isobutyrateHMDB
Propanoic acid, 2-methyl-, 2-methylphenyl esterHMDB
Chemical FormulaC11H14O2
Average Molecular Mass178.228 g/mol
Monoisotopic Mass178.099 g/mol
CAS Registry Number36438-54-7
IUPAC Name2-methylphenyl 2-methylpropanoate
Traditional Name2-methylphenyl 2-methylpropanoate
SMILESCC(C)C(=O)OC1=CC=CC=C1C
InChI IdentifierInChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3
InChI KeyFDJBDZVTTXWIQM-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 Solubility0.12 g/LALOGPS
logP2.8ALOGPS
logP3.34ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.43 m³·mol⁻¹ChemAxon
Polarizability19.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 IDHMDB0037680
FooDB IDFDB016807
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55811
ChEBI IDNot Available
PubChem Compound ID61954
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.