BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

3-Methylcatechol

Graphical representations:

3-Methylcatechol image

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

InCHi String:

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.