BMRB

Biological Magnetic Resonance Data Bank


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

m-toluic acid

Graphical representations:

m-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/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)

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

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

PubChem Substance (SID):   85165333   48425331   9420
PubChem Compound (CID):   7418
KEGG: Compound ID   C07211
CAS Registry IDs:   68092-47-7   68092-45-5   68092-46-6   99-04-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich T36609_ALDRICH   ChEBI CHEBI:10589   ChemBank NCIOpen2_000993   ChemIDplus 000099047   ChemSpider 7140   EINECS 202-723-9   NIAID 018012   DTP/NCI 2214   EPA DSSTox 33694   Beilstein Handbook Reference 4-27-00-07537   ChemDB 3969316   NCGC NCGC00091271-02   NIST Chemistry WebBook 218466180   MMCD cq_04247   MDL MFCD00002523

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.