| Pubchem ID | 31404 |
|---|---|
| CAS | 128-37-0 |
| IUPAC name | 2,6-ditert-butyl-4-methylphenol |
| Synonyms | - |
| Categories | Antioxidant |
| SMILES | CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C |
| InCheykey | InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 |
| Natural | nan |
| E No. | E321 |
| GHS Siginal | Warning |
| ADI Value | 0-0.3 mg/kg bw |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 220.356 | 1 | 1 | 2 | 20.2 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Low Solubility | Binder | Very 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 | Non-Irritant | Irritant | Non-Degradable |