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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:57:12 UTC
Update Date2020-11-09 23:29:44 UTC
HMDB IDHMDB0034158
Secondary Accession Numbers
  • HMDB34158
Metabolite Identification
Common Name2,6-Dimethoxyphenol
Description2,6-Dimethoxyphenol, also known as syringol or 2,6-dwumetoksyfenol, 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-Dimethoxyphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,6-Dimethoxyphenol is a bacon, balsamic, and medicine tasting compound. Outside of the human body,.
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
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
  • 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udr-8900000000-59569128bf570c85d520Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udr-8900000000-59569128bf570c85d520Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udr-3900000000-4b0c91d5f16ad25f5a7dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0h9r-9550000000-5310c55f74b926403d46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-cc571b20d0faa375e30fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-3cd67086407b10e28df5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9400000000-9c87ae44ad7b1ce42daaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-9728418352c4e6881685Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-b0e4064ec22619215a70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0apr-9500000000-fb84b193c86c084b5110Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
MarkerDB ID
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.. .