| Pubchem ID | 7916 |
|---|---|
| CAS | 108-22-5 |
| IUPAC name | prop-1-en-2-yl acetate |
| Synonyms | 1-Methylvinyl acetate|2-Acetoxypropene|Acetic acid isopropenyl ester|prop-1-en-2-yl acetate|Methylvinyl acetate|2-Acetoxypropylene|Propen-2-yl acetate |
| Categories | Flavor enhancer |
| SMILES | CC(=C)OC(=O)C |
| InCheykey | InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3 |
| 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 |
|---|---|---|---|---|
| 100.117 | 0 | 2 | 2 | 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 | Optimal Solubility | Weaker / Non binder | Medium | 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 |