Showing Metabocard for phenethyl acetate (BASm0001817)
| Common Name | Phenethyl acetate |
|---|---|
| Description | 2-Phenylethyl acetate, also known as 2-phenethyl acetic acid or benzylcarbinyl acetate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethyl acetate is a sweet, floral, and fruity tasting compound. 2-Phenylethyl acetate is found, on average, in the highest concentration within ceylon cinnamons and cloves. 2-Phenylethyl acetate has also been detected, but not quantified, in several different foods, such as butternuts, eggplants, turmerics, radish (var.), and pili nuts. This could make 2-phenylethyl acetate a potential biomarker for the consumption of these foods. The acetate ester of 2-phenylethanol. |
| Structure | |
| Molecular Formula | C10H12O2 |
| Average Mass | 164.20110 |
| Monoisotopic Mass | 164.08373 |
| IUPAC Name | 2-phenylethyl acetate |
| Traditional Name | Phenethyl acetate |
| CAS Registry Number | 103-45-7 |
| SMILES | CC(=O)OCCc1ccccc1 |
| InChI Identifier | InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| InChI Key | MDHYEMXUFSJLGV-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:31988 |
| HMDB ID | HMDB0033945 |
| State | Not Available |
| Water Solubility | 1.76e-01 g/l |
| logP | 2.38 |
| logS | -2.97 |
| 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 | 46.78 m³·mol⁻¹ |
| Polarizability | 18.16 |