| Pubchem ID | 12198 |
|---|---|
| CAS | 623-84-7 |
| IUPAC name | 2-acetyloxypropyl acetate |
| Synonyms | Propylene glycol diacetate|1,2-Diacetoxypropane|Propylene diacetate|Propylene acetate|1,2-Propyleneglycol diacetate|Methylethylene acetate|1,2-Propylene glycol diacetate|Methylethylene diacetate|Propane-1,2-diyl diacetate|1,2-Propanediol, diacetate |
| Categories | Flavor enhancer |
| SMILES | CC(COC(=O)C)OC(=O)C |
| InCheykey | InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 160.169 | 0 | 4 | 5 | 52.6 |
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 | Low | 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 |