| Pubchem ID | 7711 |
|---|---|
| CAS | 104-62-1 |
| IUPAC name | 2-phenylethyl formate |
| Synonyms | Phenylethyl formate|Formic acid, 2-phenylethyl ester|Benzylcarbinyl formate|Phenethyl alcohol, formate|2-Phenethyl formate|Benzeneethanol, formate|2-Phenethyl methanoate|Benzylcarbinyl methanoate |
| Categories | Flavor enhancer |
| SMILES | C1=CC=C(C=C1)CCOC=O |
| InCheykey | InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2 |
| 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 |
|---|---|---|---|---|
| 150.177 | 0 | 2 | 4 | 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 | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |