2,2-Di-(methoxy-d(3))-propan | 69490-41-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,2-Di-(methoxy-d(3))-propan
• 英文别名: 2,2-bis-trideuteriomethoxy-propane
• CAS: 69490-41-1
• 化学式: C₅H₁₂O₂
• 分子量: 110.101
• InChiKey: HEWZVZIVELJPQZ-LIJFRPJRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.02
• 重原子数：
  7.0
• 可旋转键数：
  4.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  氘代甲醇 、 2,2-Di-(methoxy-d(3))-propan 在 氢气 作用下， 生成 丙酮
  参考文献：
  名称：

  Thermochemistry of Carbonyl Reactions. 6. A Study of Hydration Equilibria

  摘要：

  The hydration of carbonyl compounds, along with hemiketal and ketal or hemiacetal and acetal formation, has been studied both experimentally and theoretically. The heats of hydrolysis of some acetals and ketals were determined calorimetrically. Equilibrium constants for hydrate, hemiacetal, and acetal formation were determined via NMR spectroscopy, and heats of reaction were obtained from the change in equilibrium constants with temperature. Calculations of the hydration energies were made using a set of theoretical models through MP2/6-311++G**//HF/6-31G* for formaldehyde, acetaldehyde, acetone, cyclopropanone, and cyclobutanone and through MP2/6-31G**//HF/6-31G* for crotonaldehyde, bicyclo[1.1.1]pentan-2-one, cyclohexanone, 7-norbornanone, methyl acetate, chloral, and fluoral. Additional calculations were carried out using the CBS-4 theoretical model. The energies of hemiacetalization and acetalization also were calculated for formaldehyde, acetaldehyde, and acetone. The origin of the changes in hydration energies was analyzed using group transfer reactions of formaldehyde with an alkane to give the substituted carbonyl compound and of formaldehyde hydrate with an alkane to give the substituted carbonyl hydrate.

  DOI：

  10.1021/ja00103a024
• 作为产物：
  描述：

  氘代甲醇 、 丙酮 在 氢气 作用下， 生成 2,2-Di-(methoxy-d(3))-propan
  参考文献：
  名称：

  Thermochemistry of Carbonyl Reactions. 6. A Study of Hydration Equilibria

  摘要：

  The hydration of carbonyl compounds, along with hemiketal and ketal or hemiacetal and acetal formation, has been studied both experimentally and theoretically. The heats of hydrolysis of some acetals and ketals were determined calorimetrically. Equilibrium constants for hydrate, hemiacetal, and acetal formation were determined via NMR spectroscopy, and heats of reaction were obtained from the change in equilibrium constants with temperature. Calculations of the hydration energies were made using a set of theoretical models through MP2/6-311++G**//HF/6-31G* for formaldehyde, acetaldehyde, acetone, cyclopropanone, and cyclobutanone and through MP2/6-31G**//HF/6-31G* for crotonaldehyde, bicyclo[1.1.1]pentan-2-one, cyclohexanone, 7-norbornanone, methyl acetate, chloral, and fluoral. Additional calculations were carried out using the CBS-4 theoretical model. The energies of hemiacetalization and acetalization also were calculated for formaldehyde, acetaldehyde, and acetone. The origin of the changes in hydration energies was analyzed using group transfer reactions of formaldehyde with an alkane to give the substituted carbonyl compound and of formaldehyde hydrate with an alkane to give the substituted carbonyl hydrate.

  DOI：

  10.1021/ja00103a024