Canmetcon
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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:14 UTC
Update Date2019-01-11 19:53:19 UTC
HMDB IDHMDB0037278
Secondary Accession Numbers
  • HMDB37278
Metabolite Identification
Common NameIsoeugenol phenylacetate
DescriptionIsoeugenol phenylacetate is a flavouring ingredient.
Structure
Data?1547236399
Synonyms
ValueSource
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
Chemical FormulaC18H18O3
Average Molecular Weight282.3337
Monoisotopic Molecular Weight282.125594442
IUPAC Name2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl 2-phenylacetate
Traditional Name2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl 2-phenylacetate
CAS Registry Number120-24-1
SMILES
COC1=C(OC(=O)CC2=CC=CC=C2)C=CC(\C=C/C)=C1
InChI Identifier
InChI=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
Chemical Taxonomy
DescriptionThis compound 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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
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
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016296
KNApSAcK IDNot Available
Chemspider ID20136317
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20835508
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .