| Pubchem ID | 16255 |
|---|---|
| CAS | 2035-99-6 |
| IUPAC name | 3-methylbutyl octanoate |
| Synonyms | Octanoic acid, 3-methylbutyl ester|Isoamyl caprylate|Octanoic acid, isopentyl ester|Isoamyl octylate|Isopentyl octylate|Isopentyl alcohol, octanoate|Isoamyl octanoate|Isoamyl n-Octanoate |
| Categories | Flavor enhancer |
| SMILES | CCCCCCCC(=O)OCCC(C)C |
| InCheykey | InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 214.349 | 0 | 2 | 10 | 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 | Binder | Very 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 |