| Pubchem ID | 3018619 |
|---|---|
| CAS | 75853-49-5 |
| IUPAC name | 12-methyltridecanal |
| Synonyms | Isotetradecan-1-al|Isotetradecanal|12-MT Aldehyde|Tridecanal, 12-methyl-|12-Methyl-tridecanal|12-Methyl Tridecanal |
| Categories | Flavor enhancer |
| SMILES | CC(C)CCCCCCCCCCC=O |
| InCheykey | InChI=1S/C14H28O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h13-14H,3-12H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 212.377 | 0 | 1 | 11 | 17.1 |
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 |