bmse000475 4-methylcatechol at BMRB

4-methylcatechol

Homopyrocatechol; 1,2-benzenediol, 4-methyl-; 3,4-Dihydroxytoluene; 4-Methyl-1,2-dihydroxybenzene; 1,2-Dihydroxy-4-methylbenzene; p-Methylpyrocatechol; Homocatechol; MCT; 4-methylbenzene-1,2-diol; 1,2-Benzenediol, 4-methyl-; p-Methylcatechol

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

4-methylcatechol

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

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

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

PUBCHEM iupac TRADITIONAL NAME
4-methylpyrocatechol

PubChem Substance (SID):   85165261   10523226   80785
PubChem Compound (CID):   9958
KEGG: Compound ID   C06730
CAS Registry IDs:   452-86-8
PDB Chemical Component   MCT
Miscellaneous Databases and IDs:   Sigma-Aldrich M34200_ALDRICH   ChEBI CHEBI:17254   EPA DSSTox 30572   ZINC ZINC00002500   ChemSpider 13200746   MMDB 13418.5   NMRShiftDB 20035579   DTP/NCI 17489   NIST Chemistry WebBook 4288127276   NIST 4288127276   MMCD cq_03883   MDL MFCD00002205

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.