Identification

PhytoHub ID
PHUB000533
Name
3-Methylcatechol
Systematic Name
Not Available
Synonyms
  • 3-Methyl-1,2-benzenediol
  • 3-Methyl-1,2-dihydroxybenzene
  • 3-Methylpyrocatechin
  • 3-Methylpyrocatechol
  • Dihydroxytoluene
CAS Number
Not Available
Average Mass
124.139
Monoisotopic Mass
124.052429498
Chemical Formula
C7H8O2
IUPAC Name
3-methylbenzene-1,2-diol
InChI Key
PGSWEKYNAOWQDF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
SMILES
CC1=C(O)C(O)=CC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
3.67e+01 g/l
LogS (ALOGPS)
-0.53
LogP (ALOGPS)
1.03
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
0
Polar Surface Area
40.46
Refractivity
35.061
Polarizability
12.727102464447494
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.269381942863431
pKa (strongest acidic)
9.594384881130571
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Taxonomy as Metabolite

Metabolite Family
(Poly)phenol metabolites
Metabolite Class
Phenolic acid metabolites
Metabolite Sub-class
Miscellaneous phenolic acid metabolites

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Benzenediols
Direct Parent Name
Catechols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Hydrocarbon derivatives", "Meta cresols", "Organooxygen compounds", "Ortho cresols", "Toluenes"]
External Descriptor Annotations
["a catechol", "methylcatechol"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Catechol", "Hydrocarbon derivative", "M-cresol", "Monocyclic benzene moiety", "O-cresol", "Organic oxygen compound", "Organooxygen compound", "Toluene"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP004056MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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