己烷-1-13C | 27581-27-7

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 中文名称: 己烷-1-13C
• 英文名称: n-hexane(1-13C)
• 英文别名: (1-¹³C)-hexane；n-Hexan-¹³C-1；<1-¹³C>-n-Hexan；[1-¹³C]hexane；Hexane-1-13C；(113C)hexane
• CAS: 27581-27-7
• 化学式: C₆H₁₄
• 分子量: 87.1662
• InChiKey: VLKZOEOYAKHREP-OUBTZVSYSA-N

物化性质

• 熔点：
  −95 °C(lit.)
• 沸点：
  69 °C(lit.)
• 密度：
  0.667 g/mL at 25 °C
• 闪点：
  −10 °F
• 稳定性/保质期：

  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  6
• 可旋转键数：
  3
• 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：
  Xn,N,F
• 安全说明：
  S16,S29,S33,S36/37,S61,S62,S9
• 危险类别码：
  R11,R38,R48/20,R51/53,R62,R65,R67

反应信息

• 作为产物：
  描述：

  在 二乙基硅烷 、 [(2,6-[OP(tBu)2]2C₆H₃)Ir(H)(acetone)]⁺[B(C₆F₅)4]^- 作用下， 反应 72.0h， 生成 己烷-1-13C 、 2-(¹³C)-methyl(5-¹³C)-pentane 、 3-(¹³C)-methyl(1-¹³C)-pentane 、 2,3-dimethyl-[1-¹³C]butane
  参考文献：
  名称：

  Iridium-Catalyzed Hydrosilylative Reduction of Glucose to Hexane(s)

  摘要：

  In light of diminishing petroleum feed-stocks, there is significant interest in developing carbohydrate defunctionalization reactions. In this context we have examined the use of iridium pincer catalysts for the hydrosilylative reduction of sugars, and we report herein complete reduction of silyl-protected glucose to a mixture of hexane isomers.

  DOI：

  10.1021/ja3110494

文献信息

• Study of the isomerization of 13C labelled methylpentanes on oxygen modified bulk tungsten carbides
  作者：V. Keller、F. Garin、G. Maire

  DOI：10.1039/b000635l

  日期：——

  The reactions of labelled 2- and 3-methylpentanes were carried out on three different oxygen modified bulk tungsten carbides varying by their oxygen treatment temperature. In all cases, isomerization took place ia bond shift mechanisms; no cyclic mechanism was involved in contrast to metals like Pt, Pd or Ir where such mechanism occurs. Alkoxy and σ-alkyl intermediates were put forward as adsorbed species responsible for isomerization for bulk tungsten carbides treated by O2 at moderate temperature (350°C) over a short period of time (5 min) and at high temperature (700°C) for 4 h, respectively. These intermediate species are respectively correlated to an acidic and a metallic behavior of the catalytic surfaces. The increase of the O2 treatment time at 350°C results in the presence of both kinds of these mechanisms for isomerization, a bifunctional behavior takes place where metallic and acidic characters are present. To explain the presence of terminal-13C on acidic catalysts, a “protonated cyclopropane alkoxy species” intermediate responsible for isomerization was proposed. The driving force for the formation of such species being the presence of stable alkoxy species, general reaction pathways are discussed for the different kinds of catalysts.