| Pubchem ID | 7794 |
|---|---|
| CAS | 106-23-0 |
| IUPAC name | 3,7-dimethyloct-6-enal |
| Synonyms | 3,7-Dimethyl-6-octenal|Rhodinal|3,7-Dimethyloct-6-enal|2,3-Dihydrocitral|6-Octenal, 3,7-dimethyl- |
| Categories | Flavor enhancer |
| SMILES | CC(CCC=C(C)C)CC=O |
| InCheykey | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Danger |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 154.253 | 0 | 1 | 5 | 17.1 |
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 | Weaker / Non binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |