Showing Metabocard for hexanoate (BASm0000848)
| Common Name | Hexanoate |
|---|---|
| Description | Hexanoate (n-c6:0) belongs to the class of Carboxylic Acid Salts. These are ionic derivatives of carboxylic acid. (inferred from compound structure)Hexanoic acid (caproic acid), is the carboxylic acid derived from hexane with the general formula C5H11COOH |
| Structure | |
| Molecular Formula | C6H11O2 |
| Average Mass | 115.15030 |
| Monoisotopic Mass | 115.07590 |
| IUPAC Name | hexanoic acid |
| Traditional Name | Hexanoic acid |
| CAS Registry Number | Not Available |
| SMILES | CCCCCC(=O)[O-] |
| InChI Identifier | InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 |
| InChI Key | FUZZWVXGSFPDMH-UHFFFAOYSA-M |
| CHEBI ID | CHEBI:17120 |
| MiMeDB ID | MMDBc0032874 |
| State | Expected Solid |
| Water Solubility | 9.72e+00 g/l |
| logP | 1.88 |
| logS | -1.08 |
| 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 | 4 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 31.07 m³·mol⁻¹ |
| Polarizability | 13.27 |