Showing Metabocard for 2-phenylacetaldehyde (BASm0000618)
| Common Name | 2-phenylacetaldehyde |
|---|---|
| Description | Phenylacetaldehyde is one important oxidation-related aldehyde. Exposure to styrene gives phenylacetaldehyde as a secondary metabolite. Styrene has been implicated as reproductive toxicant, neurotoxicant, or carcinogen in vivo or in vitro. Phenylacetaldehyde could be formed by diverse thermal reactions during the cooking process together with C8 compounds is identified as a major aroma- active compound in cooked pine mushroom. Phenylacetaldehyde is readily oxidized to phenylacetic acid. Therefore will eventually be hydrolyzed and oxidized to yield phenylacetic acid that will be excreted primarily in the urine in conjugated form. (PMID: 16910727 , 7818768 , 15606130 ). |
| Structure | |
| Molecular Formula | C8H8O |
| Average Mass | 120.14850 |
| Monoisotopic Mass | 120.05751 |
| IUPAC Name | 2-phenylacetaldehyde |
| Traditional Name | Phenylacetaldehyde |
| CAS Registry Number | 122-78-1 |
| SMILES | O=CCc1ccccc1 |
| InChI Identifier | InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 |
| InChI Key | DTUQWGWMVIHBKE-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:16424 |
| HMDB ID | HMDB0006236 |
| State | Not Available |
| Water Solubility | 2.08e+00 g/l |
| logP | 1.75 |
| logS | -1.76 |
| pKa (Strongest Acidic) | 14.98 |
| pKa (Strongest Basic) | -7.05 |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 0 |
| Polar Surface Area | 17.07 Ų |
| Rotatable Bond Count | 2 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 36.44 m³·mol⁻¹ |
| Polarizability | 12.93 |