Showing Metabocard for 3-phenylpropanal (BASm0002082)
| Common Name | 3-phenylpropanal |
|---|---|
| Description | 3-Phenylpropanal, also known as benzenepropanal or benzylacetaldehyde, 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. 3-Phenylpropanal is a balsam, chocolate, and cinnamon tasting compound. 3-Phenylpropanal is found, on average, in the highest concentration within ceylon cinnamons. 3-Phenylpropanal has also been detected, but not quantified, in several different foods, such as chinese cinnamons, garden tomato (var.), cherry tomato, herbs and spices, and garden tomato. |
| Structure | |
| Molecular Formula | C9H10O |
| Average Mass | 134.17510 |
| Monoisotopic Mass | 134.07316 |
| IUPAC Name | 3-phenylpropanal |
| Traditional Name | Benzenepropanal |
| CAS Registry Number | 104-53-0 |
| SMILES | O=CCCc1ccccc1 |
| InChI Identifier | InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 |
| InChI Key | YGCZTXZTJXYWCO-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:39940 |
| HMDB ID | HMDB0033716 |
| State | Not Available |
| Water Solubility | 5.63e-01 g/l |
| logP | 2.14 |
| logS | -2.38 |
| pKa (Strongest Acidic) | 15.21 |
| pKa (Strongest Basic) | -6.95 |
| Hydrogen Acceptor Count | 1 |
| Hydrogen Donor Count | 0 |
| Polar Surface Area | 17.07 Ų |
| Rotatable Bond Count | 3 |
| Physiological Charge | 0 |
| Formal Charge | 0 |
| Refractivity | 41.04 m³·mol⁻¹ |
| Polarizability | 15.00 |