| Pubchem ID | 43046 |
|---|---|
| CAS | 59558-23-5 |
| IUPAC name | (4-methylphenyl) octanoate |
| Synonyms | p-Cresyl octanoate|p-Cresyl caprylate|4-Methylphenyl octanoate|p-Tolyl n-octanoate|n-Octanoic acid p-tolyl ester|Narcissin K|Octanoic acid, 4-methylphenyl ester |
| Categories | Flavor enhancer |
| SMILES | CCCCCCCC(=O)OC1=CC=C(C=C1)C |
| InCheykey | InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 234.339 | 0 | 2 | 8 | 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 | Low Solubility | 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 | Irritant | Non-Irritant | Degradable |