3-Benzylidene-2-butanone Details
:
IUPAC Name
3-Methyl-4-phenyl-3-buten-2-one
:Chemical Class
:CAS Registry Number
:Description
:Fragrance Type
camphor
Physical and Chemical properties
| PUBCHEM ID | 5370646 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 160.217 |
| Molecular Formula | C11H12O |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| IUPAC Name | 3-Methyl-4-phenyl-3-buten-2-one |
| Canonical SMILES | CC(=O)/C(C)=C/c1ccccc1 |
| PUBCHEM IUPAC INCHIKEY | BQJFBHBDOAIIGS-CMDGGOBGSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.568 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 20.23 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.474 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Non-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.964126 |
| 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. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 3-Benzylidene-2-butanone |
Compound Image
2D Structure
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