1-Acetyl-4-methylbenzene Details
: IUPAC Name
4-Methylacetophenone
:Chemical Class
Alkene
:CAS Registry Number
122-00-9
:Description
:Fragrance Type
fruity, floral
Physical and Chemical properties
| PUBCHEM ID | 8500 |
| Molecular Weight (mg/mol) | 134.179 |
| Molecular Formula | C9H10O |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | 4-Methylacetophenone |
| Canonical SMILES | CC(=O)c1ccc(C)cc1 |
| PUBCHEM IUPAC INCHIKEY | GNKZMNRKLCTJAY-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.826 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 17.07 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.056 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Non-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.13271 |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 122-00-9 | |||||
| 2 | 122-00-9 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 122-00-9 | 1-Acetyl-4-methylbenzene |
Compound Image
2D Structure
Download Sdf File Download PDB File Download MOL File
View Similar Structures (External DB)