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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:31 UTC
Update Date2022-03-07 02:53:13 UTC
HMDB IDHMDB0032058
Secondary Accession Numbers
  • HMDB32058
Metabolite Identification
Common NameIsoeugenol benzyl ether
DescriptionIsoeugenol benzyl ether, also known as benzyl isoeugenol, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on Isoeugenol benzyl ether.
Structure
Data?1563862213
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 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
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point58 - 60 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+163.66531661259
DarkChem[M-H]-161.24731661259
DeepCCS[M+H]+167.77830932474
DeepCCS[M-H]-165.4230932474
DeepCCS[M-2H]-198.30730932474
DeepCCS[M+Na]+173.87130932474
AllCCS[M+H]+159.532859911
AllCCS[M+H-H2O]+155.632859911
AllCCS[M+NH4]+163.132859911
AllCCS[M+Na]+164.132859911
AllCCS[M-H]-165.632859911
AllCCS[M+Na-2H]-165.232859911
AllCCS[M+HCOO]-164.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isoeugenol benzyl etherCOC1=C(OCC2=CC=CC=C2)C=CC(\C=C/C)=C13026.3Standard polar33892256
Isoeugenol benzyl etherCOC1=C(OCC2=CC=CC=C2)C=CC(\C=C/C)=C12121.6Standard non polar33892256
Isoeugenol benzyl etherCOC1=C(OCC2=CC=CC=C2)C=CC(\C=C/C)=C12139.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenol benzyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9450000000-5056be8fe31b1bc7a65b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoeugenol benzyl ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol benzyl ether 10V, Positive-QTOFsplash10-0a4i-1190000000-c1eec03e9f12ea8e82e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol benzyl ether 20V, Positive-QTOFsplash10-052f-9480000000-546aefc4afb85fd73f422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol benzyl ether 40V, Positive-QTOFsplash10-0006-9200000000-65081a6125c2bfe240892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol benzyl ether 10V, Negative-QTOFsplash10-0udi-0290000000-8bd1d86d2ec92f9379842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol benzyl ether 20V, Negative-QTOFsplash10-0w29-2980000000-422dcd6d6ca9c0829e8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol benzyl ether 40V, Negative-QTOFsplash10-057j-6900000000-1a151ac9240c305931e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol benzyl ether 10V, Positive-QTOFsplash10-0a6r-0090000000-38c87b14100402dcb0ee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol benzyl ether 20V, Positive-QTOFsplash10-0006-9040000000-dc89f42373910be89a112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol benzyl ether 40V, Positive-QTOFsplash10-0006-9100000000-1fa55d703122666d7b7e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol benzyl ether 10V, Negative-QTOFsplash10-0udi-0090000000-bbc58f2e56511d1aa4a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol benzyl ether 20V, Negative-QTOFsplash10-0w2d-7980000000-35b11d7805e3ab9e4ebb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoeugenol benzyl ether 40V, Negative-QTOFsplash10-0f6x-9440000000-88e67839c1fcc493cad92021-09-22Wishart LabView Spectrum
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .