| Pubchem ID | 61410 |
|---|---|
| CAS | 7493-72-3 |
| IUPAC name | prop-2-enyl nonanoate |
| Synonyms | Allyl pelargonate|Nonanoic acid, 2-propenyl ester|Allyl nonan-1-oate|Allyl nonylate|Nonanoic acid, allyl ester|2-Propenyl nonanoate|2-Propenyl pelargonate|Allyl n-nonanoate|Nonanoic acid, 2-propen-1-yl ester|FEMA No. 2036 |
| Categories | Flavor enhancer |
| SMILES | CCCCCCCCC(=O)OCC=C |
| InCheykey | InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h4H,2-3,5-11H2,1H3 |
| Natural | nan |
| 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 |
|---|---|---|---|---|
| 198.306 | 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 | 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 |