| Pubchem ID | 19695 |
|---|---|
| CAS | 3842-03-3 |
| IUPAC name | 1,1-diethoxy-3-methylbutane |
| Synonyms | Butane, 1,1-diethoxy-3-methyl-|isovaleraldehyde diethyl acetal|Isovaleraldehyde, diethyl acetal|3-Methylbutanal, diethyl acetal |
| Categories | Flavor enhancer |
| SMILES | CCOC(CC(C)C)OCC |
| InCheykey | InChI=1S/C9H20O2/c1-5-10-9(11-6-2)7-8(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 |
|---|---|---|---|---|
| 160.257 | 0 | 2 | 6 | 18.5 |
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 | Weaker / Non binder | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |