| Pubchem ID | 6915 |
|---|---|
| CAS | 88-09-5 |
| IUPAC name | 2-ethylbutanoic acid |
| Synonyms | Diethylacetic acid|Butanoic acid, 2-ethyl-|Acetic acid, diethyl-|3-Pentanecarboxylic acid|2-Ethyl butanoic acid|diethyl acetic acid|Butyric acid, 2-ethyl-|2-Ethyl-butyric acid|alpha-Ethylbutyric acid |
| Categories | Flavor enhancer |
| SMILES | CCC(CC)C(=O)O |
| InCheykey | InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| Natural | YES |
| E No. | - |
| GHS Siginal | Danger |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 116.16 | 1 | 2 | 3 | 37.3 |
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 |