6-acetoxytridecane | 60826-27-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 6-acetoxytridecane
• 英文别名: 6-Tridecylacetat；tridecan-6-yl acetate
• CAS: 60826-27-9
• 化学式: C₁₅H₃₀O₂
• 分子量: 242.402
• InChiKey: ONCRDAHKQYBWGS-UHFFFAOYSA-N

物化性质

• 沸点：
  100 °C(Press: 1.2 Torr)
• 密度：
  0.865±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.86
• 重原子数：
  17.0
• 可旋转键数：
  11.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  26.3
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  6-十三醇 、 乙酸酐 在 吡啶 作用下， 生成 6-acetoxytridecane
  参考文献：
  名称：

  溶液中长链中间体的稳定化。辛基自由基和阳离子

  摘要：

  The rearrangements of 1-octyl, 1-decyl and 1-tridecyl intermediates obtained from thermal lead(IV) acetate (LTA) decarboxylation of nonanoic, undecanoic and tetradecanoic acid were investigated experimentally through analysis and distribution of the products. The relationships between 1,5-, 1,6- and possibly existing 1,7-homolytic hydrogen transfer in 1-octyl-radical, as well as successive 1,2-hydride shift in corresponding cation have been computed via Monte-Carlo method. Taking into account that ratios of 1,5-/1,6-homolytic rearrangements in 1-octyl- and 1-tridecyl radical are approximately the same, the simulation shows very low involvement of 1,7-hydrogen rearrangement (1,5-/1,6-/1,7-hydrogen rearrangement = 85:31:1) in 1-octyl radical. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.02.020

文献信息

• Stabilization of long-chain intermediates in solution. Octyl radicals and cations
  作者：Aleksandar V. Teodorović、Dalibor M. Badjuk、Nenad Stevanović、Radoslav Z. Pavlović

  DOI：10.1016/j.molstruc.2013.02.020

  日期：2013.5

  The rearrangements of 1-octyl, 1-decyl and 1-tridecyl intermediates obtained from thermal lead(IV) acetate (LTA) decarboxylation of nonanoic, undecanoic and tetradecanoic acid were investigated experimentally through analysis and distribution of the products. The relationships between 1,5-, 1,6- and possibly existing 1,7-homolytic hydrogen transfer in 1-octyl-radical, as well as successive 1,2-hydride shift in corresponding cation have been computed via Monte-Carlo method. Taking into account that ratios of 1,5-/1,6-homolytic rearrangements in 1-octyl- and 1-tridecyl radical are approximately the same, the simulation shows very low involvement of 1,7-hydrogen rearrangement (1,5-/1,6-/1,7-hydrogen rearrangement = 85:31:1) in 1-octyl radical. (C) 2013 Elsevier B.V. All rights reserved.