Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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M-toluic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C8H8O2

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)

PubChem Compound (CID): 7418
CAS Registry number: 68092-47-7 68092-45-5 68092-46-6 99-04-7
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
KEGG Compound ID: C07211
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.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,