| Pubchem ID | 5463913 |
|---|---|
| CAS | 7784-98-7 |
| IUPAC name | (E)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)pent-1-en-3-one |
| Synonyms | Methyl delta-ionone|Methyl-delta-ionone|Methylionone, delta- |
| Categories | Flavor enhancer |
| SMILES | CCC(=O)C=CC1C(C=CCC1(C)C)C |
| InCheykey | InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h6-9,11,13H,5,10H2,1-4H3/b9-8+ |
| 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 |
|---|---|---|---|---|
| 206.329 | 0 | 1 | 3 | 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 | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |