Pubchem ID | 8792 |
---|---|
CAS | 140-26-1 |
IUPAC name | 2-phenylethyl 3-methylbutanoate |
Synonyms | Phenethyl isovalerate|2-Phenylethyl 3-methylbutanoate|2-Phenylethyl isovalerate|Butanoic acid, 3-methyl-, 2-phenylethyl ester|phenethyl 3-methylbutanoate |
Categories | Flavor enhancer |
SMILES | CC(C)CC(=O)OCCC1=CC=CC=C1 |
InCheykey | InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 |
Natural | YES |
E No. | - |
GHS Siginal | - |
ADI Value | - |
Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
---|---|---|---|---|
206.285 | 0 | 2 | 6 | 26.3 |
Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
---|---|---|---|---|---|
Good Absorption | Slightly Soluble | Binder | High | Non - Inhibitor | Non Toxic |
Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
---|---|---|---|---|---|---|
Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |