Vitamin D
[CAS# 1406-16-2]

Identification

• Name: Vitamin D
• Synonyms: (1S,3Z)-3-[(2E)-2-[(1R,3As,7Ar)-1-[(1R)-1,5-Dimethylhexyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylene-Cyclohexan-1-Ol; (1S,3Z)-3-[(2E)-2-[(1R,3As,7Ar)-1-[(1R)-1,5-Dimethylhexyl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylene-1-Cyclohexanol; (1S,3Z)-3-[(2E)-2-[(1R,3As,7Ar)-7A-Methyl-1-[(2R)-6-Methylheptan-2-Yl]-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylidene-Cyclohexan-1-Ol
• Molecular Formula: C₂₇H₄₄O
• Molecular Weight: 384.64
• CAS Registry Number: 1406-16-2 (57651-82-8)
• EINECS: 215-797-2
• SMILES: [C@]23([C@H](\C(=C\C=C\1C(CC[C@@H](C1)O)=C)CCC2)CC[C@@H]3[C@@H](CCCC(C)C)C)C
• InChI: 1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
• InChIKey: QYSXJUFSXHHAJI-YRZJJWOYSA-N

Properties

• Density: 1.0±0.1g/cm³ (Cal.)
• Boiling point: 496.4±24.0°C at 760 mmHg (Cal.)
• Flash point: 214.2±15.1°C (Cal.)
• solubility: Soluble to 50 mM in DMSO and to 100 mM in ethanol

References

• (1): C. E. M. Berger, H. K. Datta and B. R. Horrocks. Simulation of generation–collection experiments with homogeneous kinetics: application to electrochemical investigation of superoxide radical anion generation by osteoclasts on bone, Phys. Chem. Chem. Phys., 2011, 13, 5288.