戊-1,4-二炔-3-醇乙酸酯 | 56598-54-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 戊-1,4-二炔-3-醇乙酸酯
• 英文名称: 3-Penta-1,4-diynyl acetate
• 英文别名: 3-acetoxy-1,4-pentadiyne；3-acetoxy-penta-1,4-diyne；3-Acetoxy-1,4-pentadiin；Diethynylcarbinol acetate；penta-1,4-diyn-3-yl acetate
• CAS: 56598-54-0
• 化学式: C₇H₆O₂
• 分子量: 122.123
• InChiKey: PXIZKMMPEPUKFD-UHFFFAOYSA-N

物化性质

• 沸点：
  61 °C(Press: 16 Torr)
• 密度：
  1.057±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  戊-1,4-二炔-3-醇乙酸酯 在 sodium hydroxide 、 偶氮二异丁腈 作用下， 以 乙醇 、 甲基环己烷 为溶剂， 生成 1-p-tolyl-1,4-dihydro-arsinin-4-ol
  参考文献：
  名称：

  Maerkl,G.; Rampal,J.B., Tetrahedron Letters, 1977, p. 3449 - 3452

  摘要：

  DOI：
• 作为产物：
  描述：

  1,4-戊二炔-3-醇 、 乙酰氯 在 吡啶 作用下， 以71%的产率得到戊-1,4-二炔-3-醇乙酸酯
  参考文献：
  名称：

  苯最后剩余无环异构体的制备

  摘要：

  苯的三种无环异构体 - 2,3-己二烯-5-炔、3-甲基-1,2-戊二烯-4-炔和 1,2,3,4-己四烯 - 已通过简单的路线从容易可用的起始材料。烃类以及在其合成过程中形成的几种副产物的特征在于它们的光谱数据和典型的环加成和异构化反应。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)

  DOI：

  10.1002/ejoc.200400869

文献信息

• Generation of Two Isomers of C₅H from the Corresponding Anions. A Theoretically Motivated Mass Spectrometric Study
  作者：Stephen J. Blanksby、Suresh Dua、John H. Bowie

  DOI：10.1021/jp990201t

  日期：1999.7.1

  Molecular orbital calculations have predicted the stability of a range of connectivities for the radical C5H potential surface. The most energetically favorable of these include the linear C4CH geometry and two ring-chain structures HC2C3 and C2C3H The corresponding anions are also shown to be theoretically stable, and furthermore, a fourth isomer, C2CHC2, is predicted to be the most stable anion connectivity. These results have motivated experimental efforts. Methodologies for the generation of the non-ring-containing isomeric anions C4CH and C2CHC2 have been developed utilizing negative ion mass spectrometry. The absolute connectivities of the anions have been established using deuterium labeling, charge reversal, and neutralization reionization techniques. The success of the latter experiment confirms theoretical predictions of stability of the corresponding neutral species. This is the first reported observation of the neutral C2CHC2 species that calculations predict to be substantially less stable than the C4CH connectivity but still bound relative to isomerization processes.
• The Preparation of the Last Remaining Acyclic Isomers of Benzene
  作者：Helmut Maurer、Henning Hopf

  DOI：10.1002/ejoc.200400869

  日期：2005.7

  The three acyclic isomers of benzene – 2,3-hexadien-5-yne, 3-methyl-1,2-pentadien-4-yne, and 1,2,3,4-hexatetraene – have been prepared by simple routes from readily available starting materials. The hydrocarbons as well as several side products formed during their synthesis were characterized by their spectroscopic data and typical cycloaddition and isomerization reactions. (© Wiley-VCH Verlag GmbH

  苯的三种无环异构体 - 2,3-己二烯-5-炔、3-甲基-1,2-戊二烯-4-炔和 1,2,3,4-己四烯 - 已通过简单的路线从容易可用的起始材料。烃类以及在其合成过程中形成的几种副产物的特征在于它们的光谱数据和典型的环加成和异构化反应。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2005)
• Maerkl,G.; Rampal,J.B., Tetrahedron Letters, 1977, p. 3449 - 3452
  作者：Maerkl,G.、Rampal,J.B.

  DOI：——

  日期：——