| Pubchem ID | 18938 |
|---|---|
| CAS | 3452-97-9 |
| IUPAC name | 3,5,5-trimethylhexan-1-ol |
| Synonyms | 3,5,5-Trimethylhexan-1-ol|3,5,5-Trimethyl-1-hexanol|Nonylol|i-Nonyl alcohol|1-Hexanol, 3,5,5-trimethyl-|3,5,5-Trimethylhexanol|3,5,5-trimethyl hexanol|3,5,5-Trimethylhexyl alcohol |
| Categories | Flavor enhancer |
| SMILES | CC(CCO)CC(C)(C)C |
| InCheykey | InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3 |
| 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 |
|---|---|---|---|---|
| 144.258 | 1 | 1 | 4 | 20.2 |
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 | Non-Irritant | Irritant | Degradable |