| Pubchem ID | 8767 |
|---|---|
| CAS | 139-70-8 |
| IUPAC name | 3,7-dimethyloct-6-enyl 2-phenylacetate |
| Synonyms | Citronellyl alpha-toluate|3,7-Dimethyl-6-octenyl phenylacetate|Benzeneacetic acid, 3,7-dimethyl-6-octenyl ester|Benzeneacetic acid, 3,7-dimethyl-6-octen-1-yl ester|3,7-Dimethyl-6-octenyl benzeneacetate|FEMA No. 2315 |
| Categories | Flavor enhancer |
| SMILES | CC(CCC=C(C)C)CCOC(=O)CC1=CC=CC=C1 |
| InCheykey | InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3 |
| 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 |
|---|---|---|---|---|
| 274.404 | 0 | 2 | 9 | 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 | Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |