| Pubchem ID | 57376838 |
|---|---|
| CAS | 29592-92-5 |
| IUPAC name | hexanoic acid;propane-1,2-diol |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CCCCCC(=O)O.CC(CO)O |
| InCheykey | InChI=1S/C6H12O2.C3H8O2/c1-2-3-4-5-6(7)8;1-3(5)2-4/h2-5H2,1H3,(H,7,8);3-5H,2H2,1H3 |
| 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 |
|---|---|---|---|---|
| 192.255 | 3 | 4 | 5 | 77.8 |
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 | Non-Irritant | Non-Irritant | Irritant | Degradable |