| Pubchem ID | 122419 |
|---|---|
| CAS | 29592-95-8 |
| IUPAC name | 2-hydroxypropyl butanoate |
| Synonyms | 2-Hydroxypropyl butyrate|Propylene glycol 1-butyrate|Butanoic acid, 2-hydroxypropyl ester |
| Categories | Flavor enhancer |
| SMILES | CCCC(=O)OCC(C)O |
| InCheykey | InChI=1S/C7H14O3/c1-3-4-7(9)10-5-6(2)8/h6,8H,3-5H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 146.186 | 1 | 3 | 5 | 46.5 |
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 | Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |