BMRB

Biological Magnetic Resonance Data Bank


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

p-Toluic acid

Graphical representations:

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

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

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

PubChem Substance (SID):   85165206   68900   26736562
PubChem Compound (CID):   7470
KEGG: Compound ID   C01454
CAS Registry IDs:   99-94-5   2420-97-5   23292-93-5   67874-52-6
PDB Chemical Component   4MA
Miscellaneous Databases and IDs:   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   Beilstein Handbook Reference 4-27-00-07537   ChemDB 3969317   NCGC NCGC00091128-01   NIST Chemistry WebBook 1921198365

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.