1. Primary Information
| English name: | 4-Methylbenzoic acid |
| CAS No.: | 99-94-5 |
| Molecular formula: | C8H8O2 |
| Molecular weight: | 136.15 g/mol |
| SMILES: | CC1=CC=C(C=C1)C(=O)O |
| Structural class: | |
| Other identifiers: |
4-methylbenzoate 4-toluic acid 4-toluic acid, barium salt 4-toluic acid, cadmium salt 4-toluic acid, calcium salt |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100g | CP，99% | 32 | RT | in stock | - |
| Kehua Intelligence | 500g | CP，99% | 80 | RT | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-methylbenzoic acid
4.2 InChI
InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
4.3 InChIKey
LPNBBFKOUUSUDB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)O
4.5 Isomeric SMILES
-
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
