| Pubchem ID | 12294 |
|---|---|
| CAS | 626-82-4 |
| IUPAC name | butyl hexanoate |
| Synonyms | Butyl caproate|Hexanoic acid, butyl ester|Hexanoic Acid Butyl Ester|Butyl caproate |n-Butyl caproate|n-Caproic acid n-butyl ester|n-Butyl n-hexanoate|FEMA No. 2201 |
| Categories | Flavor enhancer |
| SMILES | CCCCCC(=O)OCCCC |
| InCheykey | InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 172.268 | 0 | 2 | 8 | 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 | Slightly Soluble | Weaker / Non binder | High | 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 |