2,2-二甲基丙烷-D12 | 5152-54-5

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 中文名称: 2,2-二甲基丙烷-D12
• 英文名称: neopentane-d12
• 英文别名: Neopentan-d12；Dodecadeuterio-neopentan；Perdeutero-neopentan；2,2-Dimethylpropane-D12；1,1,1,3,3,3-hexadeuterio-2,2-bis(trideuteriomethyl)propane
• CAS: 5152-54-5
• 化学式: C₅H₁₂
• 分子量: 84.055
• InChiKey: CRSOQBOWXPBRES-MGKWXGLJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  5
• 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

反应信息

• 作为反应物：
  描述：

  2,2-二甲基丙烷-D12 生成 tert-butyl-d9 cation
  参考文献：
  名称：

  On the mechanism of the reactions of alkyl ions with alkylamines: competing proton transfer and condensation reactions

  摘要：

  DOI：

  10.1021/ja00268a014
• 作为产物：
  描述：

  三甲基乙酸-D9 在 lithium aluminium deuteride 、 lithium hydride 作用下， 以 四氢呋喃 、 吡啶 为溶剂， 生成 2,2-二甲基丙烷-D12
  参考文献：
  名称：

  Kinetic isotope effects for hydrogen abstraction from a series of cycloalkanes and branched alkanes by hydrogen atoms in the gaseous phase

  摘要：

  DOI：

  10.1021/ja00292a024

文献信息

• Change in Reaction Pathway Induced by Deuteration:  Thermal Decomposition of Neopentyl Groups on Pt(111) Surfaces
  作者：Ton V. W. Janssens、Gaolong Jin、Francisco Zaera

  DOI：10.1021/ja962606m

  日期：1997.2.1
• Infrared and Raman Spectra of Tetramethylmethane‐<i>d</i>₁₂
  作者：E. R. Shull、T. S. Oakwood、D. H. Rank

  DOI：10.1063/1.1698736

  日期：1953.11

  In order to study further the molecular vibrations of tetramethylmethane and of hydrocarbons in general, tetramethylmethane-d12 was synthesized, and its Raman and infrared absorption spectra were obtained. The missing nondegenerate mode, ν2(a1), in ordinary tetramethylmethane was predicted by the Teller-Redlich product rule to lie at about 1430 cm−1 where it would be obscured by a strong depolarized Raman band at 1451 cm−1. A unique narrowness in the 1200 cm−1 infrared absorption bands of tetramethylmethane and tetramethylmethane-d12 and double maxima of small separation in the band of tetramethylmethane resulted in assigning these frequencies to methyl wagging modes of unsymmetrical character. The over-all results of this investigation cast doubt on the validity of extending theoretical considerations of tetrahedral XY4 systems to the tetrahedral tetramethyl molecules with the assumption of the methyl groups as point masses.
• On the mechanism of the reactions of alkyl ions with alkylamines: competing proton transfer and condensation reactions
  作者：P. Ausloos、Sharon G. Lias

  DOI：10.1021/ja00268a014

  日期：1986.4
• Kinetic isotope effects for hydrogen abstraction from a series of cycloalkanes and branched alkanes by hydrogen atoms in the gaseous phase
  作者：Noboru Fujisaki、Amanz Ruf、Tino Gaeumann

  DOI：10.1021/ja00292a024

  日期：1985.3