Showing Metabocard for hexyl butanoate (BASm0007639)
| Common Name | Hexyl butanoate |
|---|---|
| Description | Hexyl butyrate is found in apple. Hexyl butyrate occurs in many fruits. |
| Structure | |
| Molecular Formula | C10H20O2 |
| Average Mass | 172.26460 |
| Monoisotopic Mass | 172.14633 |
| IUPAC Name | hexyl butanoate |
| Traditional Name | Butanoic acid, hexyl ester |
| CAS Registry Number | 2639-63-6 |
| SMILES | CCCCCCOC(=O)CCC |
| InChI Identifier | InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3 |
| InChI Key | XAPCMTMQBXLDBB-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:87559 |
| HMDB ID | HMDB0033620 |
| State | Not Available |
| Water Solubility | 1.07e-01 g/l |
| logP | 3.83 |
| logS | -3.21 |
| 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 | 8 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 49.72 m³·mol⁻¹ |
| Polarizability | 21.52 |