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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:31 UTC
Update Date2019-07-23 06:10:13 UTC
HMDB IDHMDB0032058
Secondary Accession Numbers
  • HMDB32058
Metabolite Identification
Common NameIsoeugenol benzyl ether
DescriptionIsoeugenol benzyl ether is a flavouring ingredien
Structure
Data?1563862213
Synonyms
ValueSource
1-(4-Benzyloxy-3-methoxyphenyl)-1-propeneHMDB
1-(Benzyloxy)-2-methoxy-4-(1-propenyl)benzeneHMDB
1-alpha-Phenyl-4-propenylveratroleHMDB
1-Benzyloxy-2-methoxy-4-propenylbenzeneHMDB
2-Methoxy-1-(phenylmethoxy)-4-(1-propen-1-yl)-benzeneHMDB
2-Methoxy-1-(phenylmethoxy)-4-(1-propenyl)benzene, 9ciHMDB
2-Methoxy-4-propenylphenyl benzyl etherHMDB
4-Propenyl-1-benzyloxy-2-methoxybenzeneHMDB
Benzyl 2-methoxy-4-prop-1-enylphenyl etherHMDB
FEMA 3698HMDB
Isoeugenyl benzyl etherHMDB
trans-1-Benzyloxy-2-methoxy-4-(1-propenyl)benzeneHMDB
trans-Cinnamyl butyrateHMDB
trans-Isoeugenyl benzyl etherHMDB
Benzyl 2-methoxy-4-propenylphenyl etherMeSH
Benzyl isoeugenolMeSH
Chemical FormulaC17H18O2
Average Molecular Weight254.3236
Monoisotopic Molecular Weight254.13067982
IUPAC Name1-(benzyloxy)-2-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene
Traditional Name1-(benzyloxy)-2-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene
CAS Registry NumberNot Available
SMILES
COC1=C(OCC2=CC=CC=C2)C=CC(\C=C/C)=C1
InChI Identifier
InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3-
InChI KeyYKSSSKBJDZDZTD-CLTKARDFSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Styrene
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point58 - 60 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00091 g/LALOGPS
logP4.66ALOGPS
logP4.51ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity78.96 m³·mol⁻¹ChemAxon
Polarizability29.26 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9450000000-5056be8fe31b1bc7a65bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1190000000-c1eec03e9f12ea8e82e4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9480000000-546aefc4afb85fd73f42JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-65081a6125c2bfe24089JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0290000000-8bd1d86d2ec92f937984JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w29-2980000000-422dcd6d6ca9c0829e8dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057j-6900000000-1a151ac9240c305931e6JSpectraViewer | 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 IDFDB008765
KNApSAcK IDNot Available
Chemspider ID1267364
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1550886
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.. .