| Pubchem ID | 17816 |
|---|---|
| CAS | 2835-39-4 |
| IUPAC name | prop-2-enyl 3-methylbutanoate |
| Synonyms | Allyl isopentanoate|2-Propenyl 3-methylbutanoate|Allyl 3-methylbutanoate|Isovaleric acid, allyl ester|Allyl isovalerianate|Allyl 3-methylbutyrate|2-Propenyl isovalerate |
| Categories | Flavor enhancer |
| SMILES | CC(C)CC(=O)OCC=C |
| InCheykey | InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | Danger |
| ADI Value | 0-0.12 mg/kg bw |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 142.198 | 0 | 2 | 5 | 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 | High | 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 |