bmse000334 3-Methylcatechol at BMRB

3-Methylcatechol

Dihydroxytoluene; 1,2-Benzenediol, 3-methyl-; 1,2-benzenediol, 3-methyl-; 2, 3-Toluenediol; Pyrocatechol, 3-methyl-; 3-Methylcatechol; 3-methylcatechol; 2,3-Dihydroxytoluene; 2,3-dihydroxytoluene; 3-Methyl-1,2-benzenediol; 3-methylbenzene-1,2-diol

Molecular Formula: C7 H8 O2
Natural Isotopic Abundance Mass: 124.13722
Mono-Isotopic Molecular Masses: C12N14: 124.052429501; C13N14: 131.0759133656; C12N15: 124.052429501; C13N15: 131.0759133656

3-Methylcatechol

InCHi String:
InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3

canonical and isomeric SMILES:
CC1=C(C(=CC=C1)O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
3-methylbenzene-1,2-diol

PUBCHEM iupac TRADITIONAL NAME
3-methylpyrocatechol

PubChem Substance (SID):   85165134   5846   4463105
PubChem Compound (CID):   340
KEGG: Compound ID   C02923
CAS Registry IDs:   488-17-5
PDB Chemical Component   MBD
Miscellaneous Databases and IDs:   BioCyc CPD-111   ChEBI CHEBI:18404   ChemSpider 15287379   NIST 2674916221   DTP/NCI 66523   ZINC ZINC00002503   NMRShiftDB 20035578   Sigma-Aldrich M34006_ALDRICH   ChemDB 4734708   ZINC 00002503

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.