Showing Metabocard for 2-methylbutyl acetate (BASm0002387)
| Common Name | 2-methylbutyl acetate |
|---|---|
| Description | 2-Methylbutyl acetate, also known as active amyl acetate or fema 3644, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 2-Methylbutyl acetate is a sweet, banana, and fruit tasting compound. 2-methylbutyl acetate is found, on average, in the highest concentration in allspices. 2-methylbutyl acetate has also been detected, but not quantified, in figs and pomes. This could make 2-methylbutyl acetate a potential biomarker for the consumption of these foods. The acetate ester of 2-methylbutan-1-ol. |
| Structure | |
| Molecular Formula | C7H14O2 |
| Average Mass | 130.18490 |
| Monoisotopic Mass | 130.09938 |
| IUPAC Name | 2-methylbutyl acetate |
| Traditional Name | Β-methylbutyl acetate |
| CAS Registry Number | 624-41-9 |
| SMILES | CCC(C)COC(C)=O |
| InChI Identifier | InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3 |
| InChI Key | XHIUFYZDQBSEMF-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:50585 |
| HMDB ID | HMDB0034166 |
| State | Not Available |
| Water Solubility | 2.09e+00 g/l |
| logP | 2.41 |
| logS | -1.79 |
| 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 | 4 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 35.76 m³·mol⁻¹ |
| Polarizability | 15.07 |