2-methylpropan-2-ol-1-¹³C | 31061-74-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-methylpropan-2-ol-1-¹³C
• 英文别名: 2-methyl-[1-¹³C]propan-2-ol；1-¹³C-2-Methyl-2-hydroxypropan；2-methyl(113C)propan-2-ol
• CAS: 31061-74-2
• 化学式: C₄H₁₀O
• 分子量: 75.1118
• InChiKey: DKGAVHZHDRPRBM-OUBTZVSYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-methylpropan-2-ol-1-¹³C 、 1-哌啶酰氯 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以0.32 g的产率得到2-methylpropan-2-yl-1-¹³C piperidine-1-carboxylate
  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
• 作为产物：
  描述：

  碘甲烷-13C 、 丙酮 在 magnesium 作用下， 以 乙醚 为溶剂， 反应 4.5h， 生成 2-methylpropan-2-ol-1-¹³C
  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