Identification

PhytoHub ID
PHUB000533
Name
3-Methylcatechol
Synonyms
  • 3-Methyl-1,2-benzenediol
  • 3-Methyl-1,2-dihydroxybenzene
  • 3-Methylpyrocatechin
  • 3-Methylpyrocatechol
  • Dihydroxytoluene
CAS Number
Not Available
Average Mass
124.1372
Monoisotopic Mass
124.0524295
Chemical Formula
C7H8O2
IUPAC Name
3-methylcatechol
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=CC=CC(O)=C1O
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
12.727085176271189
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.26938194286343
pKa (strongest acidic)
9.594384881130571
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Spectra

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

Food Sources

No food source information available

Metabolism

No metabolism information available

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