2-(methoxy-¹³C)-2-methyltricosane | 1490985-32-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(methoxy-¹³C)-2-methyltricosane
• 英文别名: 2-(113C)methoxy-2-methyltricosane
• CAS: 1490985-32-4
• 化学式: C₂₅H₅₂O
• 分子量: 369.676
• InChiKey: KWAKNGNYGLDEAD-AZXPZELESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.7
• 重原子数：
  26
• 可旋转键数：
  21
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  山嵛酸甲酯 在 sodium hydride 、 magnesium 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 反应 4.5h， 生成 2-(methoxy-¹³C)-2-methyltricosane
  参考文献：
  名称：

  Isotopically Enriched ¹³C Diffusion-Ordered NMR Spectroscopy: Analysis of Methyllithium

  摘要：

  We report the development of isotopic-labeled C-13 diffusion-ordered NMR spectroscopy (DOSY) NMR with diffusion coefficient-formula weight (D-FW) analysis and its application in characterizing the aggregation state of methyllithium aggregates and complexes with several widely used diamines. Commercially available C-13-labeled benzene and several easily synthesized C-13-labeled compounds using C-13-labeled iodomethane as the isotopic source are developed as internal references for diffusion-formula weight analysis (D-FW). The technique greatly expands the applicability of DOSY D-FW analysis to a much wider variety of compounds because of isotopic labeling. These results reveal that methyllithium exists as a tetrasolvated tetramer in diethyl ether and exclusively as bis-solvated dimers with chelating diamines.

  DOI：

  10.1021/jo401740g

文献信息

• Isotopically Enriched ¹³C Diffusion-Ordered NMR Spectroscopy: Analysis of Methyllithium
  作者：Chicheung Su、Russell Hopson、Paul G. Williard

  DOI：10.1021/jo401740g

  日期：2013.12.6

  We report the development of isotopic-labeled C-13 diffusion-ordered NMR spectroscopy (DOSY) NMR with diffusion coefficient-formula weight (D-FW) analysis and its application in characterizing the aggregation state of methyllithium aggregates and complexes with several widely used diamines. Commercially available C-13-labeled benzene and several easily synthesized C-13-labeled compounds using C-13-labeled iodomethane as the isotopic source are developed as internal references for diffusion-formula weight analysis (D-FW). The technique greatly expands the applicability of DOSY D-FW analysis to a much wider variety of compounds because of isotopic labeling. These results reveal that methyllithium exists as a tetrasolvated tetramer in diethyl ether and exclusively as bis-solvated dimers with chelating diamines.