| Pubchem ID | 12780 |
|---|---|
| CAS | 699-17-2 |
| IUPAC name | 4-(furan-2-yl)butan-2-one |
| Synonyms | 4-(2-Furyl)butan-2-one|4-(furan-2-yl)butan-2-one|2-Butanone, 4-(2-furanyl)-|4-(2-Furyl)-2-butanone|Furfurylacetone |
| Categories | Flavor enhancer |
| SMILES | CC(=O)CCC1=CC=CO1 |
| InCheykey | InChI=1S/C8H10O2/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6H,4-5H2,1H3 |
| 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 |
|---|---|---|---|---|
| 138.166 | 0 | 2 | 3 | 30.2 |
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 | Binder | Medium | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |