2-deuterio-acetic acid methyl ester | 6181-03-9

• 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
• 英文名称: 2-deuterio-acetic acid methyl ester
• 英文别名: 2-Deuterio-essigsaeure-methylester；Methyl 2-deuterioacetate
• CAS: 6181-03-9
• 化学式: C₃H₆O₂
• 分子量: 75.0715
• InChiKey: KXKVLQRXCPHEJC-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  5
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-deuterio-acetic acid methyl ester 在 Dowex-50 cation exchange resin 、 水 作用下， 反应 5.0h， 生成 acetic-d acid
  参考文献：
  名称：

  Reorientational tunneling of partially deuterated methyl groups: A single-crystal deuteron NMR study of aspirin-CH2D

  摘要：

  Partially deuterated methyl groups in single crystals of aspirin are investigated by deuteron NMR at temperatures between 8 K and room temperature. The CH2D groups perform reorientations which are governed by a rotational potential with three wells, two of which are almost equally deep whereas the third is significantly deeper. At temperatures below 20 K, a so far unobserved type of incoherent tunneling process is identified. This process consists in reorientations between the two upper potential wells which are fast on the time scale of the quadrupolar interaction, whereas transitions into the deeper well are slow on this time scale. At temperatures above 35 K, the methyl groups perform thermally activated stochastic reorientations between all three potential wells. By determining the relative populations of the three wells as a function of temperature, the energy difference between the lower and the two upper wells is found to be 3.3 meV. This amounts to almost 8% of the average barrier height, which is determined from the temperature dependence of the spin-lattice relaxation time to be 43 meV.

  DOI：

  10.1063/1.475995
• 作为产物：
  描述：

  丙二酸二甲酯 在 硫酸 、 重水 作用下， 生成 2-deuterio-acetic acid methyl ester
  参考文献：
  名称：

  Langseth; Bak, 1947, vol. 24, # 3, p. 13

  摘要：

  DOI：

文献信息

• Roeper, Michael; Strutz, Heinz; Keim, Wilhelm, Journal of Organometallic Chemistry, 1981, vol. 219, # 1, p. C5 - C8
  作者：Roeper, Michael、Strutz, Heinz、Keim, Wilhelm

  DOI：——

  日期：——