3,4-二甲基癸烷 | 17312-45-7

• 分子结构分类: 有机化合物 - 碳氢化合物 - 饱和烃
• 中文名称: 3,4-二甲基癸烷
• 英文名称: 3,4-dimethyldecane
• 英文别名: 3,4-dimethyl-decane；3,4-Dimethyl-decan；3,4-Dimethyldecan；Decane, 3,4-dimethyl-
• CAS: 17312-45-7
• 化学式: C₁₂H₂₆
• 分子量: 170.338
• InChiKey: NRBMEEDORZDRIT-UHFFFAOYSA-N

物化性质

• 熔点：
  -50.8°C (estimate)
• 沸点：
  205°C
• 密度：
  0.7576

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  12
• 可旋转键数：
  7
• 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

• 海关编码：
  2901100000

反应信息

• 作为产物：
  描述：

  辛烯 、 di-n-butylzinc 在 五氯化钽 、 盐酸 、 水 作用下， 以 正己烷 为溶剂， 反应 7.0h， 生成 7,8-二甲基十四烷 、 3,4-二甲基癸烷
  参考文献：
  名称：

  The tantalum-catalyzed carbozincation of 1-alkenes with zinc dialkyls

  摘要：

  The TaCl5-mediated reaction between monosubstituted alkenes and Et2Zn affords 3-(R-substituted)-n-butylzincs in high yield (up to 92%) and regioselectivity. Organozinc reagents bearing a longer alkyl chain (R = Pr-n, Bun, Am-n, Hex(n)) react with 1-alkenes in the presence of TaCl5 as the catalyst to give two types of organozinc compound having iso-alkyl structure. The probable mechanism of the carbozincation reaction implies the formation of beta-substituted and beta,beta'-disubstituted tantalacyclopentanes as the key intermediates. The thermodynamic probability of the mechanistic elementary stages for the ethylzincation of terminal alkenes has been estimated using DFT PBE/SBK method. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2014.10.039

文献信息

• SCHWARTZ R. H.; FILIPPO J. S. JR., J. ORG. CHEM., 1979, 44, NO 15, 2705-2712
  作者：SCHWARTZ R. H.、 FILIPPO J. S. JR.

  DOI：——

  日期：——
• The tantalum-catalyzed carbozincation of 1-alkenes with zinc dialkyls
  作者：Rifkat M. Sultanov、Elena V. Samoilova、Natal'ya R. Popod'ko、Denis Sh. Sabirov、Usein M. Dzhemilev

  DOI：10.1016/j.jorganchem.2014.10.039

  日期：2015.1

  The TaCl5-mediated reaction between monosubstituted alkenes and Et2Zn affords 3-(R-substituted)-n-butylzincs in high yield (up to 92%) and regioselectivity. Organozinc reagents bearing a longer alkyl chain (R = Pr-n, Bun, Am-n, Hex(n)) react with 1-alkenes in the presence of TaCl5 as the catalyst to give two types of organozinc compound having iso-alkyl structure. The probable mechanism of the carbozincation reaction implies the formation of beta-substituted and beta,beta'-disubstituted tantalacyclopentanes as the key intermediates. The thermodynamic probability of the mechanistic elementary stages for the ethylzincation of terminal alkenes has been estimated using DFT PBE/SBK method. (C) 2014 Elsevier B.V. All rights reserved.