HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-(4-Pyridinyl)-1-heptanone
4-heptanoylpyridine · 1-(4-Pyridyl)-1-heptanone · 1-(4-Pyridyl)heptan-1-one · 1-Pyridin-4-yl-heptan-1-one · 1-Heptanone, 1-(4-pyridyl)- · 1-Heptanone, 1-(4-pyridinyl)-
Identifiers & Physical Properties
| CAS No. | 32941-30-3 |
|---|---|
| Molecular formula | C12H17NO |
| Average molar mass | 191.27 g/mol |
| Monoisotopic mass | 191.13101417 g/mol |
| SMILES | CCCCCCC(=O)c1ccncc1 |
| InChIKey | MLBWTXHUVGBPNL-UHFFFAOYSA-N |
| PubChem CID | 36282 |
| DTXSID | DTXSID40186594 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 30 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 6 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 162 |
| Boiling point | 327.03°C (rough estimate) |
| Density | 1.0096 (rough estimate) |
| Refractive index | 1.5220 (estimate) |
| Storage conditions | 2-8°C |
| pKa (acidity coefficient) | 3.26±0.10(Predicted) |