| Pubchem ID | 6912 |
|---|---|
| CAS | 87-99-0 |
| IUPAC name | (2S,4R)-pentane-1,2,3,4,5-pentol |
| Synonyms | Diethylacetic acid|Butanoic acid, 2-ethyl-|Acetic acid, diethyl-|3-Pentanecarboxylic acid|2-Ethyl butanoic acid|diethyl acetic acid|Butyric acid, 2-ethyl-|2-Ethyl-butyric acid|alpha-Ethylbutyric acid |
| Categories | Anticaking agent |
| SMILES | C(C(C(C(CO)O)O)O)O |
| InCheykey | InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? |
| Natural | YES |
| E No. | E967 |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 152.146 | 5 | 5 | 4 | 101.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Very Low 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 | Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |