| Pubchem ID | 31226 |
|---|---|
| CAS | 122-72-5 |
| IUPAC name | 3-phenylpropyl acetate |
| Synonyms | Hydrocinnamyl acetate|Benzenepropanol, acetate|Benzenepropanol, 1-acetate|Phenylpropyl acetate|(3-Acetoxypropyl)benzene|3-Phenyl-1-propanol, acetate|1-Acetoxy-3-phenylpropane|3-Acetoxy-1-phenylpropane|3-Phenyl-1-propyl acetate|Benzenepropyl acetate |
| Categories | Flavor enhancer |
| SMILES | CC(=O)OCCCC1=CC=CC=C1 |
| InCheykey | InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 178.231 | 0 | 2 | 5 | 26.3 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Slightly Soluble | Binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |