Showing Metabocard for butyl hexanoate (BASm0007817)
| Common Name | Butyl hexanoate |
|---|---|
| Description | Butyl hexanoate is found in alcoholic beverages. Butyl hexanoate is present in fruits and berries, e.g. apricot, banana, orange, wine grapes, papaya etc. Also present in beer, apple brandy and plum wine. Butyl hexanoate is used in fruit flavourings. |
| Structure | |
| Molecular Formula | C10H20O2 |
| Average Mass | 172.26460 |
| Monoisotopic Mass | 172.14633 |
| IUPAC Name | butyl hexanoate |
| Traditional Name | N-butyl hexanoate |
| CAS Registry Number | 626-82-4 |
| SMILES | CCCCCC(=O)OCCCC |
| InChI Identifier | InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3 |
| InChI Key | RPRPDTXKGSIXMD-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:89561 |
| HMDB ID | HMDB0040211 |
| State | Not Available |
| Water Solubility | 1.21e-01 g/l |
| logP | 3.75 |
| logS | -3.15 |
| 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 | 21.47 |