Showing Metabocard for hexyl hexanoate (BASm0011197)
| Common Name | Hexyl hexanoate |
|---|---|
| Description | Hexyl hexanoate, also known as capryl caproate or fema 2572, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Hexyl hexanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. |
| Structure | |
| Molecular Formula | C12H24O2 |
| Average Mass | 200.31780 |
| Monoisotopic Mass | 200.17763 |
| IUPAC Name | hexyl hexanoate |
| Traditional Name | Hexanoic acid, hexyl ester |
| CAS Registry Number | 6378-65-0 |
| SMILES | CCCCCCOC(=O)CCCCC |
| InChI Identifier | InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3 |
| InChI Key | NCDCLPBOMHPFCV-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:156492 |
| HMDB ID | HMDB0033619 |
| State | Not Available |
| Water Solubility | 1.21e-02 g/l |
| logP | 4.71 |
| logS | -4.22 |
| 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 | 10 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 58.92 m³·mol⁻¹ |
| Polarizability | 25.67 |