1. Primary Information
| English name: | 4-Methylpentanoic acid |
| CAS No.: | 646-07-1 |
| Molecular formula: | C6H12O2 |
| Molecular weight: | 116.16 g/mol |
| SMILES: | CC(C)CCC(=O)O |
| Structural class: | |
| Other identifiers: |
4-methylpentanoic acid isocaproic acid isocaproic acid, sodium salt isohexanoic acid |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5ml | GC≥99% | 240 | 2-8℃ | in stock | - |
| Kehua Intelligence | 25g | 98% | 80 | 2-8℃ | in stock | - |
| Kehua Intelligence | 100g | 98% | 304 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-methylpentanoic acid
4.2 InChI
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
4.3 InChIKey
FGKJLKRYENPLQH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCC(=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
