BMRB

Biological Magnetic Resonance Data Bank


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

O-toluic Acid

Graphical representations:

o-toluic acid image

Molecular Formula: C8 H8 O2

Natural Isotopic Abundance Mass: 136.14792

Mono-Isotopic Molecular Masses:

  • C12N14: 136.052429501
  • C13N14: 144.0792682034
  • C12N15: 136.052429501
  • C13N15: 144.0792682034

InCHi String: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)

canonical and isomeric SMILES: CC1=CC=CC=C1C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-methylbenzoic acid

PubChem Substance (SID):   85165337   24900155   48425467
PubChem Compound (CID):   8373
KEGG: Compound ID   C07215
CAS Registry IDs:   118-90-1   25567-10-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich T36404_ALDRICH   ChEBI CHEBI:36632   ChemIDplus 025567106   ChemSpider 14859422   EINECS 247-107-0   NIAID 018011   DTP/NCI 2193   EPA DSSTox 33830   ChemDB 6421087   NCGC NCGC00090891-01   NIST Chemistry WebBook 2331213621   MMCD cq_04251   MDL MFCD00002477

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.