Ca(C3H4-1-Me)2 | 1280214-59-6

• 英文名称: Ca(C3H4-1-Me)2
• 英文别名: bis(1-butenyl)calcium
• CAS: 1280214-59-6
• 化学式: C₈H₁₄Ca
• 分子量: 150.277
• InChiKey: DXZZFUOJJTZPQD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  三甘醇二甲醚 、 Ca(C3H4-1-Me)2 以 四氢呋喃 为溶剂， 生成 Ca(C3H4-1-Me)2(triglyme-κ4)
  参考文献：
  名称：

  Allyl Calcium Compounds: Synthesis and Structure of Bis(η³-1-alkenyl)calcium

  摘要：

  Allyl calcium compounds of different chain lengths [Ca(R)(2)(THF)(x)] (x = 0.15-0.25 (1-Ca, 3-Ca), 0.25-0.75 (2-Ca)) were synthesized by salt metathesis of CaI2 with allylpotassium reagents [K(R)] (R = n-butenyl (1-K), isobutenyl (2-K), n-hexenyl (3-K)), prepared from the corresponding alpha-olefin and Schlosser base. The new calcium derivatives were obtained in nearly quantitative yields. 1-Ca and 2-Ca could be crystallized as triglyme adducts (triglyme: tris(ethylene glycol)dimethyl ether) and structurally characterized by single-crystal X-ray diffraction. All potassium precursors [K(R)] were also isolated and characterized by H-1 and C-13 NMR spectroscopy. The solution properties in THF are in agreement with an eta(3)-coordination mode of the allyl moiety for all isolated compounds. For the potassium reagents 1-K and 3-K, endo/exo equilibrium distributions of > 99:< 1 and 85:15 were observed, whereas for the calcium compounds 1-Ca and 3-Ca, distributions of 60:40 and 42:58 were found at 25 degrees C, respectively. This distribution pattern is discussed in the context of the behavior found for alkali metal analogues.

  DOI：

  10.1021/om200012k
• 作为产物：
  描述：

  K(C3H4-1-Me) 在 calcium iodide 作用下， 以 四氢呋喃 为溶剂， 以94%的产率得到Ca(C3H4-1-Me)2
  参考文献：
  名称：

  Allyl Calcium Compounds: Synthesis and Structure of Bis(η³-1-alkenyl)calcium

  摘要：

  Allyl calcium compounds of different chain lengths [Ca(R)(2)(THF)(x)] (x = 0.15-0.25 (1-Ca, 3-Ca), 0.25-0.75 (2-Ca)) were synthesized by salt metathesis of CaI2 with allylpotassium reagents [K(R)] (R = n-butenyl (1-K), isobutenyl (2-K), n-hexenyl (3-K)), prepared from the corresponding alpha-olefin and Schlosser base. The new calcium derivatives were obtained in nearly quantitative yields. 1-Ca and 2-Ca could be crystallized as triglyme adducts (triglyme: tris(ethylene glycol)dimethyl ether) and structurally characterized by single-crystal X-ray diffraction. All potassium precursors [K(R)] were also isolated and characterized by H-1 and C-13 NMR spectroscopy. The solution properties in THF are in agreement with an eta(3)-coordination mode of the allyl moiety for all isolated compounds. For the potassium reagents 1-K and 3-K, endo/exo equilibrium distributions of > 99:< 1 and 85:15 were observed, whereas for the calcium compounds 1-Ca and 3-Ca, distributions of 60:40 and 42:58 were found at 25 degrees C, respectively. This distribution pattern is discussed in the context of the behavior found for alkali metal analogues.

  DOI：

  10.1021/om200012k