| Pubchem ID | 5353011 |
|---|---|
| CAS | 94-48-4 |
| IUPAC name | [(2E)-3,7-dimethylocta-2,6-dienyl] benzoate |
| Synonyms | Benzoic acid, geraniol ester|Benzoic acid geranyl ester|FEMA No. 2511 |
| Categories | Flavor enhancer |
| SMILES | CC(=CCCC(=CCOC(=O)C1=CC=CC=C1)C)C |
| InCheykey | InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+ |
| 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 |
|---|---|---|---|---|
| 258.361 | 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 | 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 |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |