乙烷-1,1,2,2-d4 | 3681-29-6

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 中文名称: 乙烷-1,1,2,2-d4
• 中文别名: 乙烷-1,1,2,2-D4
• 英文名称: 1,1,2,2-tetradeuterio-ethane
• 英文别名: 1,1,2,2-Tetradeuterio-aethan；Ethane-1,1,2,2-d4；1,1,2,2-tetradeuterioethane
• CAS: 3681-29-6
• 化学式: C₂H₆
• 分子量: 34.0379
• InChiKey: OTMSDBZUPAUEDD-LNLMKGTHSA-N

物化性质

• 熔点：
  −172 °C(lit.)
• 沸点：
  −88 °C(lit.)
• 蒸气密度：
  1.05 (vs air)
• 闪点：
  -135°C
• 稳定性/保质期：

  在常温常压下稳定。

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  2
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 危险品标志：
  F+
• 安全说明：
  S16,S33,S38
• 危险类别码：
  R12
• 危险标志：
  GHS02,GHS04
• 危险性描述：
  H220,H280
• 危险性防范说明：
  P210,P377,P381,P410 + P403

反应信息

• 作为产物：
  描述：

  乙烯-d4 生成 乙烷-1,1,2,2-d4
  参考文献：
  名称：

  Van Riet; de Hemptinne, Bulletin de la Classe des Sciences, Academie Royale de Belgique, 1953, vol. <5>39, p. 273,275,276

  摘要：

  DOI：

文献信息

• Hydrogenation of ethylene over platinum (111) single-crystal surfaces
  作者：F. Zaera、G. A. Somorjai

  DOI：10.1021/ja00320a013

  日期：1984.4

  The hydrogenation of ethylene with both hydrogen and deuterium was studied over (111) platinum single-crystal surfaces under a total pressure of 110 torr and a temperature range of 300-370 K. An activation energy (E/sub a/) of 10.8 +/- 0.1 kcal/mol and kinetic orders with respect to hydrogen and ethylene partial pressure of 1.31 +/- 0.05 and -0.60 +/- 0.05, respectively, were observed. The deuterium

  在 110 托的总压力和 300-370 K 的温度范围内，在 (111) 铂单晶表面上研究了乙烯与氢和氘的氢化反应。 活化能 (E/sub a/) 为 10.8 +观察到氢和乙烯分压分别为 1.31 +/- 0.05 和 -0.60 +/- 0.05 的 /- 0.1 kcal/mol 和动力学级。与 D/sub 2/ 反应的产物中的氘原子分布在每个产生的乙烷分子 1-2 个氘原子处达到峰值，类似于已报道的负载型催化剂。该反应发生在部分有序的碳覆盖表面上，其中碳质沉积物的形态类似于乙炔的形态。但是这种乙炔不直接参与乙烯的加氢，因为它的加氢和氘交换都比乙烷生产慢得多。提出了一种机制来解释实验结果。
• ISOTOPIC AND HOT RADICAL EFFECTS IN THE REACTION OF HYDROGEN ATOMS WITH ETHYLENE
  作者：A. H. Turner、R. J. Cvetanović

  DOI：10.1139/v59-156

  日期：1959.6.1

  Reactions of D atoms with C2H4, H atoms with C2D4, and H atoms with C2H4, at room temperature are compared. Pronounced differences in the extent of isotopic exchange have been found. The observed isotopic and pressure effects provide evidence for the importance of "hot" ethyl radicals in these reactions and their responsibility for isotopic exchange. The atoms are generated by the mercury-photosensitized

  比较了室温下 D 原子与 C2H4、H 原子与 C2D4 以及 H 原子与 的反应。已发现同位素交换程度的显着差异。观察到的同位素和压力效应为这些反应中“热”乙基自由基的重要性及其对同位素交换的责任提供了证据。这些原子是由氢和氘的汞光敏分解产生的，它们的浓度足够小，因此不会发生“原子裂化”。
• A NMR method for the analysis of mixtures of alkanes with different deuterium substitutions
  作者：Alfonso Loaiza、Dan Borchardt、Francisco Zaera

  DOI：10.1016/s1386-1425(97)00159-5

  日期：1997.12

  C-13 NMR at 125.76 MHz with H-1 and H-2 decoupling, H-2 NMR at 76.77 MHz with H-1 decoupling, and H-1 NMR at 500.14 MHz with H-2 decoupling were employed as analytical tools to study the complex mixtures of deuterated ethanes resulting from the catalytic H-D exchange of normal ethane with gas-phase deuterium in the presence of a platinum foil. Reference samples consisting of 1:1 binary mixtures of pure normal ethane and ethane-d(n) (n = 1 - 6) were used to identify the peak positions in the C-13, H-2, and H-1 NMR spectra due to each individual isotopomer, and the effect of isotopic substitution on the chemical shifts was determined in each case. While the NMR of all three nuclei worked well for the identification of the individual components of the 1:1 standard mixtures, both H-1 and 2H NMR suffered from inadequate resolution when studying complex reaction mixtures because of the broadening of the lines due to H-1-H-1 (H-1 NMR) and H-2-H-2 (H-2 NMR) couplings. C-13 NMR was therefore determined to be the method of choice for the quantitative analysis of the reaction mixtures. Using the C-13 NMR results, a correlation that takes into account the primary and secondary isotope substitution effects on chemical shifts was deduced. This equation was used for the identification of the individual components of the mixtures, and integration of the individual observed resonances was then employed for quantification of their composition. This study shows that C-13 NMR with H-1 and H-2 decoupling is a viable procedure for studying mixtures of deuterated ethanes. Furthermore, the additivity of the isotopic effects on chemical shifts and the transferability of the values obtained with ethane to other molecules makes this approach general for the analysis of other isotopomer mixtures. (C) 1997 Elsevier Science B.V.