| Pubchem ID | 62098 |
|---|---|
| CAS | 55418-52-5 |
| IUPAC name | 4-(1,3-benzodioxol-5-yl)butan-2-one |
| Synonyms | Piperonylacetone|4-(3,4-Methylenedioxyphenyl)-2-butanone|4-(1,3-Benzodioxol-5-yl)butan-2-one|4-(1,3-Benzodioxol-5-yl)-2-butanone|2-Butanone, 4-(1,3-benzodioxol-5-yl)- |
| Categories | Flavor enhancer |
| SMILES | CC(=O)CCC1=CC2=C(C=C1)OCO2 |
| InCheykey | InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3 |
| 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 |
|---|---|---|---|---|
| 192.214 | 0 | 3 | 3 | 35.5 |
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 | Binder | Medium | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |