| Pubchem ID | 23235 |
|---|---|
| CAS | 6789-88-4 |
| IUPAC name | hexyl benzoate |
| Synonyms | Benzoic acid, hexyl ester|Benzoic acid n-hexyl ester|n-Hexylbenzoate|1-Hexyl benzoate|Hexylbenzoate|Benzoic Acid Hexyl Ester|Hexylester kyseliny benzoove |
| Categories | Flavor enhancer |
| SMILES | CCCCCCOC(=O)C1=CC=CC=C1 |
| InCheykey | InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3 |
| 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 |
|---|---|---|---|---|
| 206.285 | 0 | 2 | 7 | 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 | High | 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 |