Isoeugenol benzyl ether (CHEM026854)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:16:58 UTC
Update Date2016-11-09 01:18:21 UTC
Accession NumberCHEM026854
Identification
Common NameIsoeugenol benzyl ether
ClassSmall Molecule
DescriptionIsoeugenol benzyl ether is a flavouring ingredien
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Benzyl isoeugenolMeSH
Benzyl 2-methoxy-4-propenylphenyl etherMeSH
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
Isoeugenol benzyl etherMeSH
Chemical FormulaC17H18O2
Average Molecular Mass254.324 g/mol
Monoisotopic Mass254.131 g/mol
CAS Registry NumberNot Available
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
SMILESCOC1=C(OCC2=CC=CC=C2)C=CC(\C=C/C)=C1
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9450000000-5056be8fe31b1bc7a65bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1190000000-c1eec03e9f12ea8e82e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9480000000-546aefc4afb85fd73f42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-65081a6125c2bfe24089Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0290000000-8bd1d86d2ec92f937984Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w29-2980000000-422dcd6d6ca9c0829e8dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057j-6900000000-1a151ac9240c305931e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0090000000-38c87b14100402dcb0eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9040000000-dc89f42373910be89a11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-1fa55d703122666d7b7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-bbc58f2e56511d1aa4a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w2d-7980000000-35b11d7805e3ab9e4ebbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6x-9440000000-88e67839c1fcc493cad9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032058
FooDB IDFDB008765
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID1267364
ChEBI IDNot Available
PubChem Compound ID1550886
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.