Showing Metabocard for ethyl hexanoate (BASm0007480)
| Common Name | Ethyl hexanoate |
|---|---|
| Description | Ethyl hexanoate, also known as ethyl caproate or ethyl hexoic acid, is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester. Ethyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl hexanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. |
| Structure | |
| Molecular Formula | C8H16O2 |
| Average Mass | 144.21140 |
| Monoisotopic Mass | 144.11503 |
| IUPAC Name | ethyl hexanoate |
| Traditional Name | Ethyl hexanoate |
| CAS Registry Number | 123-66-0 |
| SMILES | CCCCCC(=O)OCC |
| InChI Identifier | InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 |
| InChI Key | SHZIWNPUGXLXDT-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:86055 |
| HMDB ID | HMDB0040209 |
| State | Not Available |
| Water Solubility | 1.16e+00 g/l |
| logP | 2.92 |
| logS | -2.09 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | -7.03 |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 0 |
| Polar Surface Area | 26.3 Ų |
| Rotatable Bond Count | 6 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 40.59 m³·mol⁻¹ |
| Polarizability | 17.32 |