| Pubchem ID | 11520 |
|---|---|
| CAS | 589-82-2 |
| IUPAC name | heptan-3-ol |
| Synonyms | heptan-3-ol|589-82-2|3-Hydroxyheptane|Ethyl butyl carbinol|Butyl ethyl carbinol |
| Categories | Flavor enhancer |
| SMILES | CCCCC(CC)O |
| InCheykey | InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3 |
| 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 |
|---|---|---|---|---|
| 116.204 | 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 | Optimal Solubility | Binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |