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m-Toluic acid
SpectraBase Compound ID BXvpR4iCAKc
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
Mol Weight 136.15 g/mol
Molecular Formula C8H8O2
Exact Mass 136.052429 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID AOyGFLU36pY
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