| Pubchem ID | 5140436 |
|---|---|
| CAS | 17373-84-1 |
| IUPAC name | 3-O-butyl 1-O-ethyl propanedioate |
| Synonyms | Propanedioic acid, butyl ethyl ester|Butyl ethyl propanedioate|Ethyl butyl malonate|Malonic acid, butyl ethyl ester |
| Categories | Flavor enhancer |
| SMILES | CCCCOC(=O)CC(=O)OCC |
| InCheykey | InChI=1S/C9H16O4/c1-3-5-6-13-9(11)7-8(10)12-4-2/h3-7H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 188.223 | 0 | 4 | 8 | 52.6 |
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 |