bmse000414 p-Toluic acid at BMRB

p-Toluic acid

Toluenecarboxylic acid; p-Toluylic acid; p-Methylbenzoic acid; p-Carboxytoluene; 4-Methylbenzoic acid; 4MA; Benzoic acid, 4-methyl-; Crithminic acid; p-Toluic acid; 4-Toluic acid; benzoic acid, 4-methyl-

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

p-Toluic acid

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.