| Pubchem ID | 27892 |
|---|---|
| CAS | 16491-54-6 |
| IUPAC name | oct-1-en-3-yl butanoate |
| Synonyms | 1-Pentylallyl butyrate|1-Ethenylhexyl butanoate|oct-1-en-3-yl butanoate|Butanoic acid, 1-ethenylhexyl ester|1-Octen-3-ol butyrate|1-Vinylhexyl butyrate|Oct-1-en-3-yl butyrate|Butyric acid, 1-pentylallyl ester|Amylvinylcarbinyl butyrate|FEMA No. 3612 |
| Categories | Flavor enhancer |
| SMILES | CCCCCC(C=C)OC(=O)CCC |
| InCheykey | InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 198.306 | 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 | 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 | Non-Irritant | Non-Irritant | Non-Irritant | Degradable |