| Pubchem ID | 8834 |
|---|---|
| CAS | 141-14-0 |
| IUPAC name | 3,7-dimethyloct-6-enyl propanoate |
| Synonyms | Citronellyl propanoate|6-Octen-1-ol, 3,7-dimethyl-, propanoate|3,7-Dimethyl-6-octen-1-yl propionate|6-Octen-1-ol, 3,7-dimethyl-, propionate|6-Octen-1-ol, 3,7-dimethyl-, 1-propanoate|FEMA No. 2316 |
| Categories | Flavor enhancer |
| SMILES | CCC(=O)OCCC(C)CCC=C(C)C |
| InCheykey | InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3 |
| 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 |
|---|---|---|---|---|
| 212.333 | 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 |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |