| Pubchem ID | 7249 |
|---|---|
| CAS | 95-65-8 |
| IUPAC name | 3,4-dimethylphenol |
| Synonyms | 3,4-Xylenol|Phenol, 3,4-dimethyl-|4,5-Dimethylphenol|1,3,4-Xylenol |
| Categories | Flavor enhancer |
| SMILES | CC1=C(C=C(C=C1)O)C |
| InCheykey | InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 |
| 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 |
|---|---|---|---|---|
| 122.167 | 1 | 1 | 0 | 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 | Slightly Soluble | Weaker / Non binder | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Non-Irritant | Irritant | Irritant | Non-Degradable |