1-deuterio-propane-1,2,3-triol | 56065-27-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-deuterio-propane-1,2,3-triol
• 英文别名: 1-deuterio-glycerol；1-Deutero-propantriol-(1.2.3)；1-Deuterio-glycerin；Glycerin-d1；Sn-<3-²H>Glycerin；Deuteroglycerol；1-deuteriopropane-1,2,3-triol
• CAS: 56065-27-1
• 化学式: C₃H₈O₃
• 分子量: 93.0868
• InChiKey: PEDCQBHIVMGVHV-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.8
• 重原子数：
  6
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  60.7
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  DL-甘油醛 在 lithium aluminium deuteride 作用下， 生成 1-deuterio-propane-1,2,3-triol
  参考文献：
  名称：

  Collisionally activated mass spectra of [MH] ions of polyhydroxy and hydroxy ether compounds

  摘要：

  AbstractCollision‐induced decomposition/mass‐analyzed ion kinetic energy or collisionally activated mass spectra of [M − H]− ions of polyhydroxy compounds and other alcohols and ethers are reported. The [M − H]− ion of each compound is produced under OH− negative ion chemical ionization mass spectrometric conditions. Characteristic fragmentations are observed that include production of [M − H − 2]−, [M − H − 18]− and [M − H − 32]− ions. Certain other fragment ions in the collisionally activated mass spectra make it possible to distinguish among structural isomers. In polyhydroxy compounds, fragmentation increases as the number of hydroxyl groups increase, and carbon‐carbon bond cleavage becomes favored.

  DOI：

  10.1002/oms.1210230309

文献信息

• Erelenmeyer; Fischer; Baer, Helvetica Chimica Acta, 1937, vol. 20, p. 1014
  作者：Erelenmeyer、Fischer、Baer

  DOI：——

  日期：——
• Collisionally activated mass spectra of [MH] ions of polyhydroxy and hydroxy ether compounds
  作者：William C. Brumley、Denis Andrzejewski、James A. Sphon

  DOI：10.1002/oms.1210230309

  日期：1988.3

  AbstractCollision‐induced decomposition/mass‐analyzed ion kinetic energy or collisionally activated mass spectra of [M − H]− ions of polyhydroxy compounds and other alcohols and ethers are reported. The [M − H]− ion of each compound is produced under OH− negative ion chemical ionization mass spectrometric conditions. Characteristic fragmentations are observed that include production of [M − H − 2]−, [M − H − 18]− and [M − H − 32]− ions. Certain other fragment ions in the collisionally activated mass spectra make it possible to distinguish among structural isomers. In polyhydroxy compounds, fragmentation increases as the number of hydroxyl groups increase, and carbon‐carbon bond cleavage becomes favored.