| Pubchem ID | 61435 |
|---|---|
| CAS | 10024-64-3 |
| IUPAC name | 3,7-dimethylocta-1,6-dien-3-yl octanoate |
| Synonyms | Linalyl caprylate|Linalyl octoate|Octanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester|1,5-Dimethyl-1-vinyl-4-hexenyl octanoate|3,7-Dimethyl-1,6-octadien-3-yl octanoate |
| Categories | Flavor enhancer |
| SMILES | CCCCCCCC(=O)OC(C)(CCC=C(C)C)C=C |
| InCheykey | InChI=1S/C18H32O2/c1-6-8-9-10-11-14-17(19)20-18(5,7-2)15-12-13-16(3)4/h7,13H,2,6,8-12,14-15H2,1,3-5H3 |
| 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 |
|---|---|---|---|---|
| 280.452 | 0 | 2 | 12 | 26.3 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate Absorption | Low Solubility | 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 | Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |