| Pubchem ID | 585911 |
|---|---|
| CAS | 1142-85-4 |
| IUPAC name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 3-methylbutanoate |
| Synonyms | Alpha-terpinyl isovalerate|Terpinyl iso-valerate|Terpinyl isopentanoate|Terpinyl isovalerianate|Terpenyl isovalerate |
| Categories | Flavor enhancer |
| SMILES | CC1=CCC(CC1)C(C)(C)OC(=O)CC(C)C |
| InCheykey | InChI=1S/C15H26O2/c1-11(2)10-14(16)17-15(4,5)13-8-6-12(3)7-9-13/h6,11,13H,7-10H2,1-5H3 |
| 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 |
|---|---|---|---|---|
| 238.371 | 0 | 2 | 5 | 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 | Low Solubility | Binder | Very 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 |