Record Information
Version1.0
Creation date2010-04-08 22:08:44 UTC
Update date2015-07-20 22:29:49 UTC
Primary IDFDB009645
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsoeugenyl benzyl ether
DescriptionUsed as a food additive [EAFUS]
CAS Number120-11-6
Structure
Thumb
Synonyms
SynonymSource
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
Polarizability29.55 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H18O2
IUPAC name1-(benzyloxy)-2-methoxy-4-[(1E)-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 KeyInChIKey=YKSSSKBJDZDZTD-XVNBXDOJSA-N
Isomeric SMILESCOC1=C(OCC2=CC=CC=C2)C=CC(\C=C\C)=C1
Average Molecular Weight254
Monoisotopic Molecular Weight254
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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, Positivesplash10-0006-9450000000-5056be8fe31b1bc7a65bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1190000000-c1eec03e9f12ea8e82e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9480000000-546aefc4afb85fd73f42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-65081a6125c2bfe24089View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0290000000-8bd1d86d2ec92f937984View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0w29-2980000000-422dcd6d6ca9c0829e8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057j-6900000000-1a151ac9240c305931e6View in MoNA
ChemSpider ID668142
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID764139
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32349
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1888
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1001731
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
Flavours
FlavorCitations
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
carnation
  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