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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:57:12 UTC
Update Date2019-07-23 06:15:20 UTC
HMDB IDHMDB0034158
Secondary Accession Numbers
  • HMDB34158
Metabolite Identification
Common Name2,6-Dimethoxyphenol
Description2,6-Dimethoxyphenol is isolated from maople syrup. 2,6-Dimethoxyphenol is a flavouring ingredient.
Structure
Data?1563862520
Synonyms
ValueSource
1,3-Di-O-methylpyrogallolChEBI
1,3-Dimethoxy-2-hydroxybenzeneChEBI
1,3-Dimethyl pyrogallateChEBI
2-Hydroxy-1,3-dimethoxybenzeneChEBI
Pyrogallol 1,3-dimethyl etherChEBI
SyringolChEBI
1,3-Dimethyl pyrogallic acidGenerator
2,6-Dimethoxy-phenolHMDB
2,6-Dimethoxyphenol (syringol)HMDB
2,6-DimethoxyphenylHMDB
2,6-DwumetoksyfenolHMDB
AldrichHMDB
DimethoxyphenolHMDB
FEMA 3137HMDB
Pyrogallol dimethyletherHMDB
Chemical FormulaC8H10O3
Average Molecular Weight154.1632
Monoisotopic Molecular Weight154.062994186
IUPAC Name2,6-dimethoxyphenol
Traditional Name2,6-dimethoxyphenol
CAS Registry Number91-10-1
SMILES
COC1=CC=CC(OC)=C1O
InChI Identifier
InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3
InChI KeyKLIDCXVFHGNTTM-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
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point55 - 56 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility17.2 mg/mL at 13 °CNot Available
LogP1.15Not Available
Predicted Properties
PropertyValueSource
Water Solubility17.3 g/LALOGPS
logP1.29ALOGPS
logP1.35ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)9.37ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.97 m³·mol⁻¹ChemAxon
Polarizability15.58 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udr-8900000000-59569128bf570c85d520JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udr-8900000000-59569128bf570c85d520JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-3900000000-4b0c91d5f16ad25f5a7dJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0h9r-9550000000-5310c55f74b926403d46JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-cc571b20d0faa375e30fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-3cd67086407b10e28df5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9400000000-9c87ae44ad7b1ce42daaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-9728418352c4e6881685JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-b0e4064ec22619215a70JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0apr-9500000000-fb84b193c86c084b5110JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
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 IDFDB012443
KNApSAcK IDC00002646
Chemspider ID6774
KEGG Compound IDC10787
BioCyc IDCPD-12797
BiGG IDNot Available
Wikipedia LinkSyringol
METLIN IDNot Available
PubChem Compound7041
PDB ID3DM
ChEBI ID955
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .