| Pubchem ID | 8375 |
|---|---|
| CAS | 118-93-4 |
| IUPAC name | 1-(2-hydroxyphenyl)ethanone |
| Synonyms | 3,4-Dimethoxybenzaldehyde|Veratric aldehyde|Benzaldehyde, 3,4-dimethoxy-|Methylvanillin|Veratral|Vanillin methyl ether|Veratryl aldehyde|Veratrum aldehyde|p-Veratric aldehyde|3,4-Dimethoxy benzaldehyde|4-O-Methylvanillin |
| Categories | Flavor enhancer |
| SMILES | CC(=O)C1=CC=CC=C1O |
| InCheykey | InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3 |
| 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 |
|---|---|---|---|---|
| 136.15 | 1 | 2 | 1 | 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 | Optimal Solubility | Binder | Medium | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Non-Irritant | Non-Irritant | Irritant | Degradable |