1,1-D2-1,2-propanediol | 63072-13-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,1-D2-1,2-propanediol
• 英文别名: 1,2-propanediol (1,1-d2)；1,1-dideuteriopropane-1,2-diol
• CAS: 63072-13-9
• 化学式: C₃H₈O₂
• 分子量: 78.0794
• InChiKey: DNIAPMSPPWPWGF-CBTSVUPCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.64
• 重原子数：
  5.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  40.46
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1,1-D2-1,2-propanediol 在 氢氧化钾 、 氢溴酸 作用下， 生成 propylene oxide-1,1-d2
  参考文献：
  名称：

  Rearrangement and methyl loss from ionized propene oxide and methyl vinyl ether

  摘要：

  DOI：

  10.1021/ja00321a007
• 作为产物：
  描述：

  乳酸甲酯 在 lithium aluminium deuteride 作用下， 以 乙醚 为溶剂， 生成 1,1-D2-1,2-propanediol
  参考文献：
  名称：

  Rearrangement and methyl loss from ionized propene oxide and methyl vinyl ether

  摘要：

  DOI：

  10.1021/ja00321a007

文献信息

• Selective Catalytic Oxidation of Glycerol to Dihydroxyacetone
  作者：Ron M. Painter、David M. Pearson、Robert M. Waymouth

  DOI：10.1002/anie.201004063

  日期：2010.12.3

  High selectivity and high yield characterize the oxidation of glycerol into dihydroxyacetone using catalyst 1, with benzoquinone or air as the oxidant. The mechanism proposed involves reversible palladium‐alkoxide formation with the turnover‐limiting reoxidation of the palladium complex.

  高选择性和高产率表征了使用催化剂1，以苯醌或空气作为氧化剂将甘油氧化为二羟基丙酮的特征。所提出的机制涉及可逆的钯-醇盐的形成以及钯配合物的营业额限制的再氧化。
• Stereochemistry and Fate of Hydrogen Atoms in the Diol-Dehydratase-Catalyzed Dehydration ofmeso-Butane-2,3-diol
  作者：Paolo Manitto、Giovanna Speranza、Gabriele Fontana、Antonietta Galli

  DOI：10.1002/(sici)1522-2675(19981111)81:11<2005::aid-hlca2005>3.0.co;2-2

  日期：1998.11.11
• The unimolecular chemistry of [1,2-propanediol]+˙: a rationale in terms of hydrogen-bridged radical cations
  作者：Ben L. M. Van Baar、Peter C. Burgers、John L. Holmes、Johan K. Terlouw

  DOI：10.1002/oms.1210230512

  日期：1988.5

  AbstractBy combining results from a variety of mass spectrometric techniques (metastatle ion, collisional activation, collision‐induced dissociative ionization, neutralization–reionization spectrometry and appearance energy measurements) and the classical method of isotopic labelling, a unified mechanism is proposed for the complex unimolecular chemistry of ionized 1,2‐propanediol. The key intermediates involved are the stable hydrogen‐bridged radical cations [CH2C(H)H…︁O…︁O(H)CH3]+˙, which were generated independently from [4‐methoxy, 1‐butanol]+˙ (loss of C2H4) and [1‐methoxyglycerol]+˙ (loss of CH2O), [CH3CO…︁H…︁O(H)CH3]+˙ and the related ion‐dipole complex [CH2C(OH)CH3/H2O]+˙. The latter species serves as the precursor for the loss of CH3˙ and in this reaction the same non‐ergodic behaviour is observed as in the loss of CH3˙ from the ionized enol of acetone.
• TURECEK, F.;MCLAFFERTY, F. W., J. AMER. CHEM. SOC., 1984, 106, N 9, 2528-2531
  作者：TURECEK, F.、MCLAFFERTY, F. W.

  DOI：——

  日期：——