2,5-Dimethyl-3-acetylthiophene Details
:
IUPAC Name
3-Acetyl-2,5-dimethylthiophene
:Chemical Class
:CAS Registry Number
01-10-30
:Description
:Fragrance Type
nutty
Physical and Chemical properties
| PUBCHEM ID | 520191 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 154.234 |
| Molecular Formula | C8H10OS |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| IUPAC Name | 3-Acetyl-2,5-dimethylthiophene |
| Canonical SMILES | CC(=O)c1cc(C)sc1C |
| PUBCHEM IUPAC INCHIKEY | PUSJAEJRDNPYKM-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.002 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 20.23 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 1.432 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-Carcinogen |
| Mouse Male FDA | Single-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.98245 |
| 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 | 01-10-30 | 2,5-Dimethyl-3-acetylthiophene |
Compound Image
2D Structure
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