| Pubchem ID | 61416 |
|---|---|
| CAS | 7540-53-6 |
| IUPAC name | 3,7-dimethyloct-6-enyl pentanoate |
| Synonyms | Citronellyl pentanoate|Pentanoic acid, 3,7-dimethyl-6-octenyl ester|3,7-Dimethyloct-6-enyl valerate|Pentanoic acid, 3,7-dimethyl-6-octen-1-yl ester|3,7-Dimethyl-6-octen-1-yl valerate|3,7-Dimethyl-6-octen-1-yl pentanoate|Valeric acid, 3,7-dimethyl-6-octen-1-yl ester|3,7-dimethyloct-6-en-1-yl pentanoate|3,7-dimethyloct-6-enyl pentanoate|FEMA No. 2317 |
| Categories | Flavor enhancer |
| SMILES | CCCCC(=O)OCCC(C)CCC=C(C)C |
| InCheykey | InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 240.387 | 0 | 2 | 10 | 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 | Non-Irritant | Non-Irritant | Degradable |