| Pubchem ID | 61290 |
|---|---|
| CAS | 2270-60-2 |
| IUPAC name | methyl 3,7-dimethyloct-6-enoate |
| Synonyms | Methyl 3,7-dimethyloct-6-enoate|Methyl rhodinolate|6-Octenoic acid, 3,7-dimethyl-, methyl ester|Methyl 3,7-dimethyl-6-octenoate|Citronellic acid, methyl ester|FEMA No. 3361 |
| Categories | Flavor enhancer |
| SMILES | CC(CCC=C(C)C)CC(=O)OC |
| InCheykey | InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3 |
| 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 |
|---|---|---|---|---|
| 184.279 | 0 | 2 | 6 | 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 | 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 |