| Pubchem ID | 5371002 |
|---|---|
| CAS | 79-69-6 |
| IUPAC name | (E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one |
| Synonyms | Methyl alpha-ionone|6-Methyl-alpha-ionone|alpha-Iron|alpha-Ionone, methyl- |
| Categories | Flavor enhancer |
| SMILES | CC1CC=C(C(C1(C)C)C=CC(=O)C)C |
| InCheykey | InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+ |
| 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 |
|---|---|---|---|---|
| 206.329 | 0 | 1 | 2 | 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 | Low Solubility | 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 | Irritant | Non-Irritant | Degradable |