Bis(2-methylcyclohexyl) butanedioate | 78987-43-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: Bis(2-methylcyclohexyl) butanedioate
• 英文别名: bis(2-methylcyclohexyl) butanedioate
• CAS: 78987-43-6
• 化学式: C₁₈H₃₀O₄
• 分子量: 310.434
• InChiKey: VFEQTXWSPQIICH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  22
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  丁二酸 、 2-甲基环己醇 在 硫酸 作用下， 以 甲苯 为溶剂， 反应 24.0h， 以13%的产率得到Bis(2-methylcyclohexyl) butanedioate
  参考文献：
  名称：

  X-ray crystallography and NMR spectroscopy of some cyclohexyl esters

  摘要：

  The X-ray structures and proton and carbon-13 NMR spectra have been obtained for two dicyclohexyl esters and one tricyclohexyl ester: namely, di-2-methylcyclohexylsuccinate (D2MCS), dicyclohexyl-3,4-furandicarboxylate (DCFDC) and tricyclohexyl-1,2,3-propanetricarboxylate (TCPTC). These esters are models for high-traction fluids. It was shown that the molecular modelling calculations we performed (on DCFDC and TCPTC) are not adequate for determining the minimum energy configuration of the compounds investigated.

  DOI：

  10.1016/s0022-2860(96)09413-6

文献信息

• X-ray crystallography and NMR spectroscopy of some cyclohexyl esters
  作者：C.R. Baldwin、M.M. Britton、S.C. Davies、D.G. Gillies、D.L. Hughes、G.W. Smith、L.H. Sutcliffe

  DOI：10.1016/s0022-2860(96)09413-6

  日期：1997.1

  The X-ray structures and proton and carbon-13 NMR spectra have been obtained for two dicyclohexyl esters and one tricyclohexyl ester: namely, di-2-methylcyclohexylsuccinate (D2MCS), dicyclohexyl-3,4-furandicarboxylate (DCFDC) and tricyclohexyl-1,2,3-propanetricarboxylate (TCPTC). These esters are models for high-traction fluids. It was shown that the molecular modelling calculations we performed (on DCFDC and TCPTC) are not adequate for determining the minimum energy configuration of the compounds investigated.