| Pubchem ID | 14475 |
|---|---|
| CAS | 1188-02-9 |
| IUPAC name | 2-methylheptanoic acid |
| Synonyms | 2-Methylenanthic acid|Heptanoic acid, 2-methyl-|Heptanoic acid, methyl-|Methylamylacetic acid|2-methyl-heptanoic acid|alpha-Methylheptanoic acid|2-methyl heptanoic acid|heptane-2-carboxylic acid|FEMA No. 2706 |
| Categories | Flavor enhancer |
| SMILES | CCCCCC(C)C(=O)O |
| InCheykey | InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) |
| 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 |
|---|---|---|---|---|
| 144.214 | 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 |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |