EUGENYL BENZOATE (CHEM005720)

Record Information
Version1.0
Creation Date2016-05-19 02:05:38 UTC
Update Date2026-08-19 19:19:32 UTC
Accession NumberCHEM005720
Identification
Common NameEUGENYL BENZOATE
ClassSmall Molecule
Description
Eugenyl benzoate is found in herbs and spices. Eugenyl benzoate is a constituent of Perilla frutescens and the leaves of Dalmatian sage (Salvia officinalis). Eugenyl benzoate is a flavouring agent
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Eugenyl benzoic acidGenerator
2-Methoxy-4-(2-propenyl)phenyl benzoateHMDB
4-Allyl-2-methoxyphenyl benzoateHMDB
Benzoyl eugenolHMDB
Eugenol benzoateHMDB
FEMA 2471HMDB
P-Eugenol, benzoateHMDB
Phenol, 2-methoxy-4-(2-propen-1-yl)-, 1-benzoateHMDB
Phenol, 2-methoxy-4-(2-propenyl)-, benzoateHMDB
Phenol, 4-allyl-2-methoxy-, benzoateHMDB
Phenol, 4-allyl-2-methoxy-, benzoate (8ci)HMDB
2-Methoxy-4-(prop-2-en-1-yl)phenyl benzoic acidGenerator
Chemical FormulaC17H16O3
Average Molecular Mass268.307 g/mol
Monoisotopic Mass268.110 g/mol
CAS Registry Number531-26-0
IUPAC Name2-methoxy-4-(prop-2-en-1-yl)phenyl benzoate
Traditional Name2-methoxy-4-(prop-2-en-1-yl)phenyl benzoate
SMILESCOC1=C(OC(=O)C2=CC=CC=C2)C=CC(CC=C)=C1
InChI IdentifierInChI=1S/C17H16O3/c1-3-7-13-10-11-15(16(12-13)19-2)20-17(18)14-8-5-4-6-9-14/h3-6,8-12H,1,7H2,2H3
InChI KeyZOGNBLKDKPCKGB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depside backbone
  • Benzoate ester
  • Phenol ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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 Solubility0.0041 g/LALOGPS
logP4.23ALOGPS
logP4.58ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity78.61 m³·mol⁻¹ChemAxon
Polarizability29.26 ųChemAxon
Number of Rings2ChemAxon
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 IDHMDB0032056
FooDB IDFDB008763
Phenol Explorer IDNot Available
KNApSAcK IDC00053971
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID56151
ChEBI IDNot Available
PubChem Compound ID62362
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.