| Pubchem ID | 12613 |
|---|---|
| CAS | 659-70-1 |
| IUPAC name | 3-methylbutyl 3-methylbutanoate |
| Synonyms | Isopentyl 3-methylbutanoate|3-Methylbutyl 3-methylbutanoate|Isopentyl isovalerate|Isopentyl isopentanoate|iso-Amyl isovalerate|Solusterol|Apple oil|Isoamyl valerianate|Apple essence|3-Methylbutyl isovalerate |
| Categories | Flavor enhancer |
| SMILES | CC(C)CCOC(=O)CC(C)C |
| InCheykey | InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 |
| 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 |
|---|---|---|---|---|
| 172.268 | 0 | 2 | 6 | 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 | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |