Showing Metabocard for 4-methylpentanoate (BASm0005534)
| Common Name | 4-methylpentanoate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C6H11O2 |
| Average Mass | 115.15300 |
| Monoisotopic Mass | 115.07645 |
| IUPAC Name | 4-methylpentanoic acid |
| Traditional Name | 4-methyl valeric acid |
| CAS Registry Number | Not Available |
| SMILES | CC(C)CCC(=O)[O-] |
| InChI Identifier | InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 |
| InChI Key | FGKJLKRYENPLQH-UHFFFAOYSA-M |
| CHEBI ID | CHEBI:74904 |
| MiMeDB ID | MMDBc0055522 |
| State | Expected Solid |
| Water Solubility | 1.29e+01 g/l |
| logP | 1.72 |
| logS | -0.96 |
| pKa (Strongest Acidic) | 5.09 |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 2 |
| Hydrogen Donor Count | 1 |
| Polar Surface Area | 37.3 Ų |
| Rotatable Bond Count | 3 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 31.02 m³·mol⁻¹ |
| Polarizability | 13.07 |