Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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O-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/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)

PubChem Compound (CID): 8373
CAS Registry number: 118-90-1 25567-10-6
Sigma-Aldrich: T36404_ALDRICH
ChEBI: CHEBI:36632
ChemIDplus: 025567106
ChemSpider: 14859422
EINECS: 247-107-0
NIAID: 018011
DTP/NCI: 2193
EPA DSSTox: 33830
KEGG Compound ID: C07215
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.

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,