| 1313706-92-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 1313706-92-1
• 化学式: C₂HF₃O₂*C₁₅H₃₃N
• 分子量: 341.458
• InChiKey: LSJBRLPIXWDOJR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.67
• 重原子数：
  23.0
• 可旋转键数：
  13.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  63.32
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  正十五胺 、 三氟乙酸 生成
  参考文献：
  名称：

  A 13C and 15N experimental NMR and theoretical study of the structure of linear primary aliphatic amines and ammonium salts: from C1 to C18

  摘要：

  Eighteen aliphatic linear amines, from methylamine to stearylamine, have been experimentally studied by NMR and theoretically calculated at the GIAO/B3LYP/6-311++G(d,p) level. A partial exploration of their conformation has been carried out, mainly to determine the effect on the chemical shifts. In solution and for neutral amines, N-15 chemical shifts indicate a mixture of two conformations. In the solid state (CPMAS NMR) only the subset of solid amines has been studied (from C14 to C18). The N-15 signals of the corresponding ammonium salts in the solid state depend on the counteranions, Cl- and CF3CO2-, a result that is theoretically proven. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.04.067