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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:30:52 UTC
Update Date2023-02-21 17:25:45 UTC
HMDB IDHMDB0037271
Secondary Accession Numbers
  • HMDB37271
Metabolite Identification
Common Name2,6-Dimethoxy-4-(1-propenyl)phenol
Description2,6-Dimethoxy-4-(1-propenyl)phenol 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. 2,6-Dimethoxy-4-(1-propenyl)phenol is a sweet and spicy tasting compound. Based on a literature review very few articles have been published on 2,6-Dimethoxy-4-(1-propenyl)phenol.
Structure
Data?1677000345
Synonyms
ValueSource
2,6-Dimethoxy-4-propenyl phenolHMDB
2,6-Dimethoxy-4-[(1E)-1-propenyl]phenolHMDB
4-(1-Propenyl)-2,6-dimethoxy(e)-phenolHMDB
4-(1-Propenyl)-2,6-dimethoxyphenolHMDB
Phenol, 4-(1-propenyl)-2,6-dimethoxyHMDB
Chemical FormulaC11H14O3
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
IUPAC Name2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenol
Traditional Name2,6-dimethoxy-4-[(1E)-prop-1-en-1-yl]phenol
CAS Registry Number6635-22-9
SMILES
COC1=CC(\C=C\C)=CC(OC)=C1O
InChI Identifier
InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4-7,12H,1-3H3/b5-4+
InChI KeyYFHOHYAUMDHSBX-SNAWJCMRSA-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
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • 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 effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point135.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility358.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.115 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.91 g/LALOGPS
logP2.66ALOGPS
logP2.48ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)9.44ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.33 m³·mol⁻¹ChemAxon
Polarizability21.16 ųChemAxon
Number of Rings1ChemAxon
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]+150.41631661259
DarkChem[M-H]-147.55931661259
DeepCCS[M+H]+145.45830932474
DeepCCS[M-H]-143.130932474
DeepCCS[M-2H]-177.88230932474
DeepCCS[M+Na]+153.13230932474
AllCCS[M+H]+142.032859911
AllCCS[M+H-H2O]+137.832859911
AllCCS[M+NH4]+146.032859911
AllCCS[M+Na]+147.132859911
AllCCS[M-H]-142.832859911
AllCCS[M+Na-2H]-143.532859911
AllCCS[M+HCOO]-144.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Dimethoxy-4-(1-propenyl)phenolCOC1=CC(\C=C\C)=CC(OC)=C1O2783.6Standard polar33892256
2,6-Dimethoxy-4-(1-propenyl)phenolCOC1=CC(\C=C\C)=CC(OC)=C1O1613.0Standard non polar33892256
2,6-Dimethoxy-4-(1-propenyl)phenolCOC1=CC(\C=C\C)=CC(OC)=C1O1670.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Dimethoxy-4-(1-propenyl)phenol,1TMS,isomer #1C/C=C/C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C11765.5Semi standard non polar33892256
2,6-Dimethoxy-4-(1-propenyl)phenol,1TBDMS,isomer #1C/C=C/C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C12022.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mo-1900000000-328d90cd1a018837a1812017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol GC-MS (1 TMS) - 70eV, Positivesplash10-0uk9-6390000000-72164fff6e1287ac30ae2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 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 - 2,6-Dimethoxy-4-(1-propenyl)phenol 10V, Positive-QTOFsplash10-0002-0900000000-8d9aefeccffbac7515f42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 20V, Positive-QTOFsplash10-0002-1900000000-9f6f76340ed8b80020742016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 40V, Positive-QTOFsplash10-00kf-9700000000-8f550cbc8d8718dd09a62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 10V, Negative-QTOFsplash10-0006-0900000000-a9927c3ea14485017d352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 20V, Negative-QTOFsplash10-0006-0900000000-ef4ffaa5079ada729df12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 40V, Negative-QTOFsplash10-0a4j-2900000000-53a6558e9d0b33ef43b02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 10V, Negative-QTOFsplash10-0006-0900000000-b336d2e98c182ff7e0b02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 20V, Negative-QTOFsplash10-01ox-1900000000-f55a77d39fcda7b4369f2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 40V, Negative-QTOFsplash10-02t9-9300000000-9ee13d4de2fb30c8873a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 10V, Positive-QTOFsplash10-0002-0900000000-f9ad91b148bf02676e4f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 20V, Positive-QTOFsplash10-0002-1900000000-10e6c49fcf8ad6c140762021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dimethoxy-4-(1-propenyl)phenol 40V, Positive-QTOFsplash10-00ou-9100000000-7a6157cc7ec410410cc22021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB016289
KNApSAcK IDNot Available
Chemspider ID4509721
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352905
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037711
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.. .