| Pubchem ID | 9816081 |
|---|---|
| CAS | 7780-06-5 |
| IUPAC name | 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid |
| Synonyms | Citric Acid Isopropyl Ester|1-Isopropyl citrate|Monoisopropyl citrate|Citric acid, monoisopropyl ester |
| Categories | Flavor enhancer |
| SMILES | CC(C)OC(=O)CC(CC(=O)O)(C(=O)O)O |
| InCheykey | InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14) |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 234.204 | 3 | 7 | 7 | 121.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate Absorption | Too Soluble | Weaker / Non binder | Undefined | 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 | Non-Irritant | Degradable |