3-pentanol-2,2-d2 | 223709-53-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-pentanol-2,2-d2
• 英文别名: 2,2-dideuterio-pentan-3-ol
• CAS: 223709-53-3
• 化学式: C₅H₁₂O
• 分子量: 90.1338
• InChiKey: AQIXEPGDORPWBJ-SMZGMGDZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.17
• 重原子数：
  6.0
• 可旋转键数：
  2.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  3-pentanol-2,2-d2 、 对甲苯磺酰氯 在 吡啶 作用下， 生成 3-Pentyl-2,2-d(2)-p-toluolsulfonat
  参考文献：
  名称：

  Mechanisms of elimination reactions. XII. Hydrogen isotope effects and the nature of the transition state in eliminations from alicyclic quaternary ammonium salts

  摘要：

  DOI：

  10.1021/ja01044a026

文献信息

• Alkane elimination from ionized alkanols
  作者：John L. Holmes、Peter C. Burgers、Yousuf A. Mollah

  DOI：10.1002/oms.1210170305

  日期：1982.3

  AbstractThe energetics, metastable characteristics and daughter ion structures for the loss of small alkane molecules from ionized 2‐propanol, 2‐butanol and 3‐pentanol have been examined in detail. [2‐Propanol]+˙ ions lose CH4 to generate the keto and enol forms of [C2H4O]+˙ and the same daughter ions are produced by loss of C2H6 from [2‐butanol]+˙. Ionized 3‐pentanol does not lose CH4 but readily eliminates C2H6 to produce the enol ion [CH3CHCHOH]+˙. The last reaction was shown to proceed by a simple 1,2 elimination mechanism in the μs time‐frame; isotope effects are also discussed.