| Pubchem ID | 10890 |
|---|---|
| CAS | 540-18-1 |
| IUPAC name | pentyl butanoate |
| Synonyms | Pentyl butanoate|n-Amyl butyrate|Butanoic acid, pentyl ester|Amyl butanoate|n-Pentyl butanoate|1-Pentyl butyrate|n-Pentyl n-butyrate|n-Pentyl butyrate|Butyric acid, pentyl ester |
| Categories | Flavor enhancer |
| SMILES | CCCCCOC(=O)CCC |
| InCheykey | InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 158.241 | 0 | 2 | 7 | 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 | Slightly Soluble | Weaker / Non binder | High | 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 |