2-Acetyl-5-methylthiophene Details
:
IUPAC Name
:Chemical Class
:CAS Registry Number
13679-74-8
:Description
:Fragrance Type
sweet
Physical and Chemical properties
| PUBCHEM ID | 83655 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 140.207 |
| Molecular Formula | C7H8OS |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| IUPAC Name | |
| Canonical SMILES | CC(=O)c1ccc(C)s1 |
| PUBCHEM IUPAC INCHIKEY | YOSDTJYMDAEEAZ-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -0.817 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 26.3 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.578 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.564796 |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 13679-74-8 | 2-Acetyl-5-methylthiophene |
Compound Image
2D Structure
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