| Pubchem ID | 8094 |
|---|---|
| CAS | 111-14-8 |
| IUPAC name | heptanoic acid |
| Synonyms | Enanthic acid|n-Heptanoic acid|Oenanthic acid|Enanthylic acid|n-Heptylic acid|n-Heptoic acid|Heptoic acid|Heptylic acid|Oenanthylic acid|1-Hexanecarboxylic acid|Hexacid C-7 |
| Categories | Flavor enhancer |
| SMILES | CCCCCCC(=O)O |
| InCheykey | InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) |
| 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 |
|---|---|---|---|---|
| 130.187 | 1 | 2 | 5 | 37.3 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Optimal Solubility | Binder | Medium | 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 | Irritant | Degradable |