Record Information
Version1.0
Creation date2018-05-02 11:51:20 UTC
Update date2018-05-04 14:26:24 UTC
FoodComEx IDPC001163
FoodDB RecordFDB000357
Chemical Information
Name3-Methylcatechol
Description3-methylcatechol, also known as 2,3-dihydroxytoluene or 2,3-toluenediol, is a member of the class of compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-methylcatechol is soluble (in water) and a very weakly acidic compound (based on its pKa). 3-methylcatechol can be found in arabica coffee, beer, cocoa powder, and coffee, which makes 3-methylcatechol a potential biomarker for the consumption of these food products. 3-methylcatechol is a chemical compound .
CAS Number488-17-5
Structure
Thumb
Synonyms
SynonymSource
1, 2-Dihydroxy-3-methylbenzenebiospider
1,2-Benzenediol, 3-methyl-biospider
1,2-Dihydroxy-3-methylbenzenebiospider
2, 3-Toluenediolbiospider
2,3-DHTOPbiospider
2,3-Dihydroxytoluenebiospider
2,3-Dihydroxytoluene polymerbiospider
2,3-Toluenediolbiospider
3-Methyl-1, 2-dihydroxybenzenebiospider
3-Methyl-1,2-benzenedioldb_source
3-Methyl-1,2-benzenediol (3-methylpyrocatechol)biospider
3-Methyl-1,2-dihydroxybenzenedb_source
3-Methyl-Benzene-1,2-Diolbiospider
3-methylbenzene-1,2-diolbiospider
3-Methylpyrocatechindb_source
3-Methylpyrocatecholdb_source
Catechol, 3-methyl-biospider
Dihydroxytoluenedb_source
MBDbiospider
Pyrocatechol, 3-methyl-biospider
Chemical FormulaC7H8O2
IUPAC name3-methylbenzene-1,2-diol
InChI IdentifierInChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
InChI KeyPGSWEKYNAOWQDF-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=CC(O)=C1O
Average Molecular Weight124.1372
Monoisotopic Molecular Weight124.0524295
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • O-cresol
  • M-cresol
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting Point68 oC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 2 mg
Delivery Time2 weeks
Storage Formpowder
Storage ConditionsRT
StabilityNot Available
Purityunknown
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Augustin ScalbertInternational Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372scalberta@iarc.fr
Commercial Vendors
AKSci J91287
AKSci X8309