| Pubchem ID | 229888 |
|---|---|
| CAS | 5457-70-5 |
| IUPAC name | 2-phenylethyl octanoate |
| Synonyms | 2-Phenylethyl octanoate|\Phenylethyl octanoate|Octanoic acid, 2-phenylethyl ester|Octanoic acid, phenethyl ester|2-Phenethyl octanoate|2-Phenylethyl caprylate |
| Categories | Flavor enhancer |
| SMILES | CCCCCCCC(=O)OCCC1=CC=CC=C1 |
| InCheykey | InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3 |
| 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 |
|---|---|---|---|---|
| 248.366 | 0 | 2 | 10 | 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 | Low Solubility | Binder | Very 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 | Non-Irritant | Non-Irritant | Degradable |