| Pubchem ID | 61296 |
|---|---|
| CAS | 2308-18-1 |
| IUPAC name | 3-methylbutyl 3-oxobutanoate |
| Synonyms | Isopentyl 3-oxobutanoate|Acetoacetic acid isoamyl ester|3-Methylbutyl 3-oxobutanoate|Isoamyl acetylacetate|Isoamyl 3-oxobutanoate|Isoamyl beta-ketobutyrate|3-Methylbutyl acetoacetate|Isopentyl beta-ketobutyrate|Butanoic acid, 3-oxo-, 3-methylbutyl ester|3-Methylbutyl beta-ketobutyrate|Acetoacetic acid, isopentyl ester|FEMA No. 3551|IsoamylAcetoacetate |
| Categories | Flavor enhancer |
| SMILES | CC(C)CCOC(=O)CC(=O)C |
| InCheykey | InChI=1S/C9H16O3/c1-7(2)4-5-12-9(11)6-8(3)10/h7H,4-6H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 172.224 | 0 | 3 | 6 | 43.4 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Optimal Solubility | Weaker / Non binder | Medium | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |