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Showing Compound 3-Methylcatechol (FDB000357)

Record Information
Version1.0
Creation date2010-04-08 22:04:32 UTC
Update date2025-11-18 22:17:06 UTC
Primary IDFDB000357
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,3-DihydroxytolueneChEBI
3-MethylcatecholKegg
2,3-ToluenediolMeSH
1, 2-Dihydroxy-3-methylbenzenebiospider
1,2-Benzenediol, 3-methyl-biospider
1,2-Dihydroxy-3-methylbenzenebiospider
2, 3-Toluenediolbiospider
2,3-DHTOPbiospider
2,3-Dihydroxytoluene polymerbiospider
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
Predicted Properties
PropertyValueSource
Water Solubility36.7 g/LALOGPS
logP1.03ALOGPS
logP1.88ChemAxon
logS-0.53ALOGPS
pKa (Strongest Acidic)9.59ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.06 m³·mol⁻¹ChemAxon
Polarizability12.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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
Classification
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
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point68 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS3-Methylcatechol, non-derivatized, GC-MS Spectrumsplash10-00di-7900000000-30c68a9fce29834d697dSpectrum
GC-MS3-Methylcatechol, non-derivatized, GC-MS Spectrumsplash10-0gb9-1930000000-0e12a5db56662ebc8b3cSpectrum
Predicted GC-MS3-Methylcatechol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-6900000000-0b15087afad3efcb530fSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-00di-0900000000-d09187141145a60f4a212020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 35V, negativesplash10-00di-0900000000-33fd8523a11f2a3f13802020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 8V, negativesplash10-00di-0960000000-3cd3b0c30d267b6437532020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 8V, negativesplash10-00di-1900000000-d20dc10f999deda798c42020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-00di-0900000000-11da97d52924ca2ad1372020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-00di-0900000000-92dead73d544836d18a32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-056r-1900000000-c8218e952e34419b10ef2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-056r-2900000000-294f9b9d3bff7bbe0f072020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-056r-3900000000-835bc1392122990ec2482020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0a6r-4900000000-c04e3b16f2200208d5662020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-056r-9500000000-0fb37738b7f252ac17ed2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-004i-9300000000-7282ecd0ed591d9f87712020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-004i-0900000000-8ee1a4e97b3d4d51fbd32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-056r-0900000000-ab9953625ddfe2e3a7b22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0a6r-0900000000-9b80e0dbef6fc9b052d22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0a4i-1900000000-f899af43c4d617be07c22020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 8V, positivesplash10-0a4i-0900000000-a8efa783b158b5e048572020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-3875de3add451f95d6d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3900000000-eb8a770aa433224b2cb82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-f3b484e83effcfdf3feb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-0b76f1d6ee1da11515be2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-d38b8bf198a6b858b3972016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06dl-9300000000-9917e29b70acc74ca0082016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-1900000000-05b5781f8b9f529505b02021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9600000000-e48f40f8fb9b564fd3de2021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDCHEMBL1173328
KEGG Compound IDC02923
Pubchem Compound ID340
Pubchem Substance IDNot Available
ChEBI ID18404
Phenol-Explorer ID703
DrugBank IDDB03454
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia ID3-Methylcatechol
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.