丙烯醇-D6 | 1173018-56-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 丙烯醇-D6
• 英文名称: allyl-d5 alcohol
• 英文别名: allyl alcohol-d₆；1,1,2,3,3-Pentadeuterio-3-deuteriooxyprop-1-ene
• CAS: 1173018-56-8
• 化学式: C₃H₆O
• 分子量: 64.0324
• InChiKey: XXROGKLTLUQVRX-XWOGQBJESA-N

物化性质

• 熔点：
  -129 °C(lit.)
• 沸点：
  96-98 °C(lit.)
• 密度：
  0.941 g/mL at 25 °C
• 闪点：
  22 °C

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  4
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  丙烯醇-D6 在 亚磷酸三苯酯 、 碘甲烷 作用下， 反应 22.0h， 生成 allyl-d5 iodide
  参考文献：
  名称：

  The 1 + 1 and 2 + 2 resonant multiphoton ionization of allyl and allyl-dn (C3H5, C3H4D, C3HD4, and C3D5) radicals

  摘要：

  The 1 + 1 and 2 + 2 resonant multiphoton ionization (MPI) spectra of isotopomers of the allyl radical are recorded with partial rotational resolution. Symmetry arguments and rotational contour analysis are used to identify the distortion that leads to a double-well potential in the B[1(2)A1] excited state. While nominally the 3s Rydberg state, the B[1(2)A1] excited state differs markedly from the allyl cation. Vibrational frequencies in the ground and electronically-excited states are also determined.

  DOI：

  10.1021/j100152a050
• 作为产物：
  描述：

  hexyl 3-deuteropropiolate 在 lithium aluminium deuteride 作用下， 以 乙醚 为溶剂， 反应 4.0h， 生成 丙烯醇-D6
  参考文献：
  名称：

  Synthesis of new deuterated lipid probes for membrane fluidity measurements

  摘要：

  New phosphatidylcholine analogs have been synthesized in order to be used as probes for membrane fluidity measurements in H-2-NMR experiments. A 1,3-asymmetrical diether glycerophosphatidylcholine pentadeuterated at the glycerol moiety is elaborated starting from propiolic acid in a 8-steps procedure whereas the corresponding monodeuterated compound is prepared from epibromohydrin.

  DOI：

  10.1016/s0009-3084(96)02614-x

文献信息

• Hydride transfer mechanism in the catalytic allylation of norbornadiene with allyl formate
  作者：S. A. Durakov、R. S. Shamsiev、V. R. Flid、A. E. Gekhman

  DOI：10.1007/s11172-018-2361-7

  日期：2018.12

  formate in the presence of the palladium catalytic systems is characterized by several peculiarities associated with the new reaction route: hydroallylation (reductive allylation) occurs along with the traditional allylation (oxidative allylation). Both processes are considered from the single point of view, and the mechanism assuming different routes of the hydride transfer in the key intermediates

  在钯催化体系存在下，降冰片二烯与甲酸烯丙酯的烯丙基化具有与新反应路线相关的几个特性：水解烯丙基化（还原烯丙基化）与传统烯丙基化（氧化烯丙基化）一起发生。从单一的角度考虑这两个过程，并提出了假设关键中间体中氢化物转移路线不同的机制。使用氘代反应物证明氢化物转移可涉及烯丙基、降冰片烯基或甲酰基部分。在所有情况下，与钯相关的 β 位碳原子结合的氢原子在该步骤中被消除。
• Synthesis of new deuterated lipid probes for membrane fluidity measurements
  作者：Simone Nuss、Pierre Oudet、Charles Mioskowski、Luc Lebeau

  DOI：10.1016/s0009-3084(96)02614-x

  日期：1996.11

  New phosphatidylcholine analogs have been synthesized in order to be used as probes for membrane fluidity measurements in H-2-NMR experiments. A 1,3-asymmetrical diether glycerophosphatidylcholine pentadeuterated at the glycerol moiety is elaborated starting from propiolic acid in a 8-steps procedure whereas the corresponding monodeuterated compound is prepared from epibromohydrin.
• The 1 + 1 and 2 + 2 resonant multiphoton ionization of allyl and allyl-dn (C3H5, C3H4D, C3HD4, and C3D5) radicals
  作者：David W. Minsek、Peter Chen

  DOI：10.1021/j100152a050

  日期：1993.12

  The 1 + 1 and 2 + 2 resonant multiphoton ionization (MPI) spectra of isotopomers of the allyl radical are recorded with partial rotational resolution. Symmetry arguments and rotational contour analysis are used to identify the distortion that leads to a double-well potential in the B[1(2)A1] excited state. While nominally the 3s Rydberg state, the B[1(2)A1] excited state differs markedly from the allyl cation. Vibrational frequencies in the ground and electronically-excited states are also determined.