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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:27:37 UTC
Update Date2021-09-24 04:27:37 UTC
HMDB IDHMDB0303765
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Ethenyl-2-methoxyphenol
Description5-ethenyl-2-methoxyphenol is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 5-ethenyl-2-methoxyphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5-ethenyl-2-methoxyphenol can be found in bilberry and highbush blueberry, which makes 5-ethenyl-2-methoxyphenol a potential biomarker for the consumption of these food products.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name5-ethenyl-2-methoxyphenol
Traditional Name5-ethenyl-2-methoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=C(C=C)C=C1
InChI Identifier
InChI=1S/C9H10O2/c1-3-7-4-5-9(11-2)8(10)6-7/h3-6,10H,1H2,2H3
InChI KeyFXEIWOUGVRUQNK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • 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
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.84ALOGPS
logP2.25ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)9.86ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.19 m³·mol⁻¹ChemAxon
Polarizability16.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+130.58632859911
AllCCS[M+H-H2O]+125.95332859911
AllCCS[M+Na]+136.15632859911
AllCCS[M+NH4]+134.90932859911
AllCCS[M-H]-129.55632859911
AllCCS[M+Na-2H]-130.84532859911
AllCCS[M+HCOO]-132.32632859911
DeepCCS[M+H]+135.73630932474
DeepCCS[M-H]-131.90930932474
DeepCCS[M-2H]-169.50430932474
DeepCCS[M+Na]+145.04330932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethenyl-2-methoxyphenol GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 10V, Positive-QTOFsplash10-0udi-0900000000-dbb5bfa547b3e49735fb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 20V, Positive-QTOFsplash10-0udi-0900000000-98e88fb362292a9f80fb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 40V, Positive-QTOFsplash10-0fba-9100000000-85dbde60f2b6d16939b42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 10V, Negative-QTOFsplash10-0002-0900000000-e64af3d139d7193b2b3e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 20V, Negative-QTOFsplash10-0002-0900000000-c57ad802a6f7b8da4e6d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 40V, Negative-QTOFsplash10-057i-9800000000-366140aaf36c837d2cfd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 10V, Positive-QTOFsplash10-0udi-0900000000-4471760a547a495f3c9a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 20V, Positive-QTOFsplash10-0udi-3900000000-3a838a77df80196094e12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 40V, Positive-QTOFsplash10-0fb9-9000000000-1e2ae2348deb1d4dbaf32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 10V, Negative-QTOFsplash10-0002-0900000000-e0b12c10ffeec106d7592021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 20V, Negative-QTOFsplash10-000t-0900000000-3b3431867eabf6a6a8852021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethenyl-2-methoxyphenol 40V, Negative-QTOFsplash10-0002-9600000000-e12545f93fb51f671d892021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB021247
KNApSAcK IDNot Available
Chemspider ID8617276
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10441857
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 ReferencesNot Available