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Record Information
Version1.0
Creation date2010-04-08 22:08:14 UTC
Update date2017-04-03 04:55:28 UTC
Primary IDFDB008765
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsoeugenol benzyl ether
DescriptionIsoeugenol benzyl ether, also known as fema 3698 or trans-cinnamyl butyrate, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Isoeugenol benzyl ether is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number56-40-6
Structure
Thumb
Synonyms
SynonymSource
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 etherHMDB
Benzyl isoeugenolHMDB
Isoeugenol benzyl etherMeSH
2-Methoxy-1-(phenylmethoxy)-4-(1-propenyl)benzene, 9CIdb_source
Benzene, 2-methoxy-1-(phenylmethoxy)-4-(1-propen-1-yl)-biospider
Trans-cinnamyl butyratebiospider
Trans-isoeugenyl benzyl etherbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00091 g/LALOGPS
logP4.66ALOGPS
logP4.51ChemAxon
logS-5.5ALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H18O2
IUPAC name1-(benzyloxy)-2-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene
InChI IdentifierInChI=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
Isomeric SMILESCOC1=C(OCC2=CC=CC=C2)C=CC(\C=C/C)=C1
Average Molecular Weight254.3236
Monoisotopic Molecular Weight254.13067982
Classification
Description 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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 80.28%; H 7.13%; O 12.58%DFC
Melting PointMp 58-60°DFC
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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9450000000-5056be8fe31b1bc7a65bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1190000000-c1eec03e9f12ea8e82e4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9480000000-546aefc4afb85fd73f42JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-65081a6125c2bfe24089JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0290000000-8bd1d86d2ec92f937984JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w29-2980000000-422dcd6d6ca9c0829e8dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057j-6900000000-1a151ac9240c305931e6JSpectraViewer
ChemSpider ID1267364
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID1550886
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32058
CRC / DFC (Dictionary of Food Compounds) IDCNH06-V:DVY81-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference