Biological Magnetic Resonance Data Bank

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

PubChem Compound (CID): 7470
CAS Registry number: 99-94-5 2420-97-5 23292-93-5 67874-52-6
Sigma-Aldrich: T36803_ALDRICH
ChEBI: CHEBI:36635
ChemIDplus: 000099945
ChemSpider: 16242906
MMDB: 58944.13
EINECS: 202-803-3
NMRShiftDB: 10015968
DTP/NCI: 2215
EPA DSSTox: 1618
KEGG Compound ID: C01454
Beilstein Handbook Reference: 4-27-00-07537
ChemDB: 3969317
NCGC: NCGC00091128-01
NIST Chemistry WebBook: 1921198365
PDB Compound ID: 4MA

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,