Record Information
Version1.0
Creation date2010-04-08 22:12:21 UTC
Update date2015-07-20 23:28:20 UTC
Primary IDFDB016296
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsoeugenol phenylacetate
DescriptionFlavouring ingredient
CAS Number120-24-1
Structure
Thumb
Synonyms
SynonymSource
2-Methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl 2-phenylacetic acidGenerator
2-Methoxy-4-(1-propen-1-yl)phenyl phenylacetateHMDB
2-Methoxy-4-(1-propenyl)phenyl benzeneacetateHMDB
2-Methoxy-4-prop-1-enylphenyl phenylacetateHMDB
2-Methoxy-4-propenylphenyl phenylacetateHMDB
4-Propenylguaiacyl phenylacetateHMDB
Acetic acid, phenyl-, 2-methoxy-4-propenylphenyl esterHMDB
Benzeneacetic acid, 2-methoxy-4-(1-propen-1-yl)phenyl esterHMDB
Benzeneacetic acid, 2-methoxy-4-(1-propenyl)phenyl esterHMDB
FEMA 2477HMDB
Isoeugenyl alpha-toluateHMDB
Isoeugenyl phenylacetateHMDB
Isoeugenol phenylacetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP4.78ALOGPS
logP4.38ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity83.74 m³·mol⁻¹ChemAxon
Polarizability31.34 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC18H18O3
IUPAC name2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl 2-phenylacetate
InChI IdentifierInChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3-
InChI KeyYYLCMLYMJHKLEJ-CLTKARDFSA-N
Isomeric SMILESCOC1=C(OC(=O)CC2=CC=CC=C2)C=CC(\C=C/C)=C1
Average Molecular Weight282.3337
Monoisotopic Molecular Weight282.125594442
Classification
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
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • 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 76.57%; H 6.43%; O 17.00%DFC
Melting PointNot Available
Boiling PointNot Available
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, Positivesplash10-0006-9400000000-5a734023f6f9b6c573daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0980000000-9b155456f0fa9f90c2baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2910000000-e73b16b0421924c9dd7eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9600000000-bf803bb69b649b10af5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1790000000-9143af569a873fa658c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03yj-1920000000-c44b3549ee01ce0bf8caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014j-2900000000-2857b5abdd850d7f0628View in MoNA
ChemSpider ID20136317
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID20835508
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37278
CRC / DFC (Dictionary of Food Compounds) IDCNH06-V:KQH52-L
EAFUS ID1892
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1029201
SuperScent ID6114390
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
cinnamon
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spice
  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.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  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