Record Information
Version1.0
Creation date2010-04-08 22:08:14 UTC
Update date2015-07-20 22:25:56 UTC
Primary IDFDB008763
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEugenyl benzoate
DescriptionConstit. of Perilla frutescens and the leaves of Dalmatian sage (Salvia officinalis). Flavouring agent
CAS Number531-26-0
Structure
Thumb
Synonyms
SynonymSource
2-Methoxy-4-(2-propenyl)phenyl benzoatebiospider
4-Allyl-2-methoxyphenyl benzoatebiospider
Benzoyl eugenolbiospider
Eugenol benzoatebiospider
Eugenyl benzoatebiospider
FEMA 2471db_source
p-Eugenol, benzoatebiospider
Phenol, 2-methoxy-4-(2-propen-1-yl)-, 1-benzoatebiospider
Phenol, 2-methoxy-4-(2-propenyl)-, benzoatebiospider
Phenol, 4-allyl-2-methoxy-, benzoatebiospider
Phenol, 4-allyl-2-methoxy-, benzoate (8CI)biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H16O3
IUPAC name2-methoxy-4-(prop-2-en-1-yl)phenyl benzoate
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 KeyInChIKey=ZOGNBLKDKPCKGB-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OC(=O)C2=CC=CC=C2)C=CC(CC=C)=C1
Average Molecular Weight268
Monoisotopic Molecular Weight268
Classification
DescriptionThis compound 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
  • Phenol ester
  • Benzoate ester
  • Phenylpropene
  • Benzoic acid or derivatives
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • 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 76.10%; H 6.01%; O 17.89%DFC
Melting PointMp 69-70°DFC
Boiling PointBp 360°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0900000000-d69280ec09128f0ae4f3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0006-0941000000-3bd383b4c3be332361cbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-0911100000-5e96ef5e13b39ac5730fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0690000000-d544ea9ffaa7aa0449f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aos-1930000000-417994551e57ef8ea034View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5900000000-33419990d4f460192cb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0390000000-87b4f06ae0bdda655f17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01di-3980000000-9a5971c7935a72d31ca6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fi1-5900000000-1064b308bea8bea67492View in MoNA
ChemSpider ID56151
ChEMBL IDCHEMBL264141
KEGG Compound IDNot Available
Pubchem Compound ID62362
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32056
CRC / DFC (Dictionary of Food Compounds) IDHDW90-Y:DVY76-M
EAFUS ID1328
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1023511
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
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clove
  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