| Pubchem ID | 89307 |
|---|---|
| CAS | 20286-45-7 |
| IUPAC name | octan-3-yl butanoate |
| Synonyms | 1-Ethylhexyl butyrate|octan-3-yl butanoate|Butanoic acid, 1-ethylhexyl ester |
| Categories | Flavor enhancer |
| SMILES | CCCCCC(CC)OC(=O)CCC |
| InCheykey | InChI=1S/C12H24O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h11H,4-10H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 200.322 | 0 | 2 | 9 | 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 | Binder | Very 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 |