BMRB

Biological Magnetic Resonance Data Bank


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

4-methylcatechol

Graphical representations:

4-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=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.