HuagongsheHuagongshe Chemistry Print Report · For research reference only
Windaus Ketone
Windaus Ketone · Ergocalciferol (Vitamin D2) Impurity 1 (Windaus Ketone) · (1R,3aR,7aR)-1-((2R,5R,E)-5,6-Dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-one · (1R,3aR,7aR)-Octahydro-7a-Methyl-1-[(1R,2E,4R)-1,4,5-triMethyl-2-hexen-1-yl]-4H-inden-4-one · (1R,3aR,7aR)-1-((2R,5R,E)-5,6-diMethylhept-3-en-2-yl)-7a-Methylhexahydro-1H-inden-4(2H)-one · [1R-[1α(1R*,2E,4R*),3aβ,7aα]]-Octahydro-7a-Methyl-1-(1,4,5-triMethyl-2-hexenyl)-4H-inden-4-one · 4H-Inden-4-one, octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-, (1R,3aR,7aR)- · (1R,3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
Identifiers & Physical Properties
| CAS No. | 55812-80-1 |
|---|---|
| Molecular formula | C19H32O |
| Average molar mass | 276.5 g/mol |
| Monoisotopic mass | 276.24531564 g/mol |
| SMILES | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C |
| InChIKey | VJIOBQLKFJUZJB-IBOOZMTFSA-N |
| PubChem CID | 11065713 |
| DTXSID | DTXSID10453987 |
Chemical & Physical Properties
| XLogP | 5.4 |
|---|---|
| Topological polar surface area | 17.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 4 |
| Heavy atoms | 20 |
| Formal charge | 0 |
| Complexity | 381 |
| Boiling point | 356.057±11.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 0.929±0.06 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| Storage conditions | -20°C Freezer |
| Solubility | Chloroform (Slightly), Ethyl Acetate (Slightly) |
| Physical state | Oil |
| Color | Clear Colourless to Pale Yellow |
Applications & Uses
Uses
Windaus Ketone is an intermediate used in the preparation of Vitamin D derivatives.