| Pubchem ID | 251529 |
|---|---|
| CAS | 7143-69-3 |
| IUPAC name | 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate |
| Synonyms | Linalyl alpha-toluate|Benzeneacetic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester|FEMA No. 3501 |
| Categories | Flavor enhancer |
| SMILES | CC(=CCCC(C)(C=C)OC(=O)CC1=CC=CC=C1)C |
| InCheykey | InChI=1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 272.388 | 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 | Low Solubility | Binder | Very High | Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |