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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:01 UTC
Update Date2019-07-23 06:04:37 UTC
HMDB IDHMDB0029680
Secondary Accession Numbers
  • HMDB29680
Metabolite Identification
Common Name2,6-Dimethoxy-4-methylphenol
Description2,6-Dimethoxy-4-methylphenol is found in animal foods. 2,6-Dimethoxy-4-methylphenol is present in smoked fish and pork. 2,6-Dimethoxy-4-methylphenol is a flavouring ingredien
Structure
Data?1563861877
Synonyms
ValueSource
2,6-Dimethoxy-4-methyl-phenolHMDB
2,6-Dimethoxy-4-methylphenol, 9ciHMDB
2,6-Dimethoxy-P-cresolHMDB
4-Methyl-2,6-dimethoxyphenolHMDB
4-Methyl-2,6-dimethoxyphenol (4-methylsyringol)HMDB
4-MethylsyringolHMDB
FEMA 3704HMDB
Phenol, 4-methyl-2,6-dimethoxyHMDB
Syringol, 4-methylHMDB
Chemical FormulaC9H12O3
Average Molecular Weight168.1898
Monoisotopic Molecular Weight168.07864425
IUPAC Name2,6-dimethoxy-4-methylphenol
Traditional Name2,6-dimethoxy-4-methylphenol
CAS Registry Number6638-05-7
SMILES
COC1=CC(C)=CC(OC)=C1O
InChI Identifier
InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3
InChI KeyZFBNNSOJNZBLLS-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methoxyphenols. These 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
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Anisole
  • Phenoxy compound
  • P-cresol
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Toluene
  • Monocyclic benzene moiety
  • Ether
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point36 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.22 g/LALOGPS
logP1.71ALOGPS
logP1.87ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.75ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.01 m³·mol⁻¹ChemAxon
Polarizability17.74 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0900000000-615983e715e733ef9a09JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00vi-8690000000-62e44c19e923dcdcc887JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-48d7cabf4d2223396f9fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-b8c6df2224b707a42d73JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v5j-7900000000-79ec71a33f4c8674e872JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-34952f92c621652e974aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-fd0beb8f093205bceb9fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kms-8900000000-5bd38eb0c635a05efa03JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FoodDB IDFDB000865
KNApSAcK IDNot Available
Chemspider ID210530
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound240925
PDB IDNot Available
ChEBI ID446746
Food Biomarker OntologyNot Available
VMH 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.. .