| Pubchem ID | 8833 |
|---|---|
| CAS | 141-11-7 |
| IUPAC name | 3,7-dimethyloct-7-enyl acetate |
| Synonyms | Rhodinyl ethanoate|alpha-Citronellyl acetate|7-Octen-1-ol, 3,7-dimethyl-, 1-acetate |
| Categories | Flavor enhancer |
| SMILES | CC(CCCC(=C)C)CCOC(=O)C |
| InCheykey | InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3 |
| 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 | 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 | 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 |