Showing Metabocard for octyl acetate (BASm0007632)
| Common Name | Octyl acetate |
|---|---|
| Description | Octyl acetate is found in alcoholic beverages. Octyl acetate is present in citrus peel oils, wheat bread, cheddar cheese, wines, banana, sour cherry and other foodstuffs. Octyl acetate is a flavour ingredient Octyl acetate, or octyl ethanoate, is an ester that is formed from octanol (octyl alcohol) and acetic acid. It is the basis for artificial orange flavoring. |
| Structure | |
| Molecular Formula | C10H20O2 |
| Average Mass | 172.26460 |
| Monoisotopic Mass | 172.14633 |
| IUPAC Name | octyl acetate |
| Traditional Name | Octyl acetate |
| CAS Registry Number | 112-14-1 |
| SMILES | CCCCCCCCOC(C)=O |
| InChI Identifier | InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3 |
| InChI Key | YLYBTZIQSIBWLI-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:87495 |
| HMDB ID | HMDB0038602 |
| State | Not Available |
| Water Solubility | 3.87e-02 g/l |
| logP | 4.12 |
| logS | -3.65 |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | -6.99 |
| 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 | 49.69 m³·mol⁻¹ |
| Polarizability | 21.67 |