| Pubchem ID | 7915 |
|---|---|
| CAS | 108-21-4 |
| IUPAC name | propan-2-yl acetate |
| Synonyms | 2-Propyl acetate|propan-2-yl acetate|Acetic acid, 1-methylethyl ester|2-Acetoxypropane|Isopropylacetat|Isopropyl ethanoate|Paracetat|Isopropylacetaat|1-Methylethyl acetate |
| Categories | Flavor enhancer |
| SMILES | CC(C)OC(=O)C |
| InCheykey | InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3 |
| 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 |
|---|---|---|---|---|
| 102.133 | 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 | Non-Irritant | Irritant | Degradable |