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 | - |
Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
---|---|---|---|---|
172.224 | 0 | 3 | 6 | 43.4 |
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 |
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 |