| Pubchem ID | 31272 |
|---|---|
| CAS | 123-86-4 |
| IUPAC name | butyl acetate |
| Synonyms | Acetic acid, butyl ester|Butyl ethanoate|1-Butyl acetate|Acetic Acid Butyl Ester|n-Butylacetate|n-Butyl ethanoate|Butylacetat|Acetic acid n-butyl ester|Acetate de butyle|Butylacetaten|1-acetoxybutane |
| Categories | Flavor enhancer |
| SMILES | CCCCOC(=O)C |
| InCheykey | InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 116.16 | 0 | 2 | 4 | 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 | Non-Irritant | Degradable |