| Pubchem ID | 112002 |
|---|---|
| CAS | 10108-80-2 |
| IUPAC name | 2-propanoyloxypropyl propanoate |
| Synonyms | Propane-1,2-diyl dipropionate|Propyleneglycol dipropionate|1,2-Propanediol, dipropionate|Propylene glycol 1,2-dipropionate |
| Categories | Flavor enhancer |
| SMILES | CCC(=O)OCC(C)OC(=O)CC |
| InCheykey | InChI=1S/C9H16O4/c1-4-8(10)12-6-7(3)13-9(11)5-2/h7H,4-6H2,1-3H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 188.223 | 0 | 4 | 7 | 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 | 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 | Non-Irritant | Degradable |