| Pubchem ID | 12180 |
|---|---|
| CAS | 623-42-7 |
| IUPAC name | methyl butanoate |
| Synonyms | Methyl butanoate|Butanoic acid, methyl ester|Butyric acid, methyl ester|Methyl n-butanoate|Butyric acid methyl ester|n-Butyric acid methyl ester|Methyl-n-butyrate |
| Categories | Flavor enhancer |
| SMILES | CCCC(=O)OC |
| InCheykey | InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 102.133 | 0 | 2 | 3 | 26.3 |
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 | Weaker / Non binder | Medium | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |