ALLYL PHENYLACETATE (CHEM004665)

Record Information
Version1.0
Creation Date2016-05-19 01:53:29 UTC
Update Date2026-08-18 09:07:11 UTC
Accession NumberCHEM004665
Identification
Common NameALLYL PHENYLACETATE
ClassSmall Molecule
Description
2-Propenyl phenylacetate is a flavouring ingredient.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Propenyl phenylacetic acidGenerator
2-Propenyl benzeneacetateHMDB
Acetic acid, phenyl-, allyl esterHMDB
Allyl alpha-toluateHMDB
Allyl phenylacetateHMDB
Benzeneacetic acid, 2-propen-1-yl esterHMDB
Benzeneacetic acid, 2-propenyl esterHMDB
Phenylacetic acid allyl esterHMDB
Prop-2-en-1-yl 2-phenylacetic acidGenerator
Chemical FormulaC11H12O2
Average Molecular Mass176.212 g/mol
Monoisotopic Mass176.084 g/mol
CAS Registry Number1797-74-6
IUPAC Nameprop-2-en-1-yl 2-phenylacetate
Traditional Nameprop-2-en-1-yl 2-phenylacetate
SMILESC=CCOC(=O)CC1=CC=CC=C1
InChI IdentifierInChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChI KeyZCDYAMJXVAUTIM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • 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 Solubility0.23 g/LALOGPS
logP2.73ALOGPS
logP2.49ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.3 m³·mol⁻¹ChemAxon
Polarizability19.12 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 IDHMDB0036905
FooDB IDFDB015868
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID14946
ChEBI IDNot Available
PubChem Compound ID15717
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.