| SpectraBase Spectrum ID |
4tfq90EBaOL |
| Name |
m-Toluic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
68092-47-7; 68092-45-5; 68092-46-6 |
| ChEBI ID |
10589 |
| Comments |
Saturated m-toluic acid - Sigma-Aldrich
Solvent CDCl3, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C8 H8 O2 |
| IUPAC Name |
3-methylbenzoic acid |
| InChI |
InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10) |
| InChIKey |
GPSDUZXPYCFOSQ-UHFFFAOYSA-N |
| KEGG Compound ID |
C07211 |
| KEGG Pathways |
PATH: ko00622 Toluene and xylene degradation |
| PubChem Compound ID |
7418 |
| SMILES |
CC1=CC=CC(=C1)C(=O)O |
| Source File Reference |
bmse000553 |
