| Pubchem ID | 5282714 |
|---|---|
| CAS | 1871-67-6 |
| IUPAC name | (E)-oct-2-enoic acid |
| Synonyms | 2-Octenoic acid|trans-2-Octenoic acid|(E)-oct-2-enoic acid|2-Octenoic acid, (2E)-|(E)-2-Octenoic acid|(2E)-2-Octenoic acid|2E-octenoic acid|2-Octenoic acid, (E)- |
| Categories | Flavor enhancer |
| SMILES | CCCCCC=CC(=O)O |
| InCheykey | InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+ |
| 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 |
|---|---|---|---|---|
| 142.198 | 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 | 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 | Non-Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |