辛-7-炔基乙酸酯 | 13860-68-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 辛-7-炔基乙酸酯
• 英文名称: 1-(7-octynyl)ethanoate
• 英文别名: 7-octyn-1-yl acetate；1-Acetoxy-octin-(7)；7-Octinyl-acetat；7-Octyn-1-ol, 1-acetate；oct-7-ynyl acetate
• CAS: 13860-68-9
• 化学式: C₁₀H₁₆O₂
• 分子量: 168.236
• InChiKey: PCEZZOCIWUWDLG-UHFFFAOYSA-N

物化性质

• 沸点：
  225.6±23.0 °C(Predicted)
• 密度：
  0.930±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2915390090

反应信息

• 作为反应物：
  描述：

  1-丁炔 、 辛-7-炔基乙酸酯 生成 5,5-二甲基-3-庚炔 、 (E)-7-dodecen-9-yn-1-yl acetate
  参考文献：
  名称：

  Highly stereoselective syntheses of conjugated , - and , -dienes, -enynes and -1,2,3-butatriened via alkenylborane derivatives

  摘要：

  A highly selective and potentially general methodology for the synthesis of conjugated E,E- and E,Z-dienes, E-enynes, and E-1,2,3-butatrienes via hydroboration of alkynes is reported. The observed stereoselectivity was > 98-99%.

  DOI：

  10.1016/s0040-4020(01)90494-6
• 作为产物：
  描述：

  2-辛炔-1-醇 在 sodium hydride 、 1,3-丙二胺 、 三乙胺 作用下， 生成 辛-7-炔基乙酸酯
  参考文献：
  名称：

  Synthesis of boron-containing cholesterol derivatives for incorporation into unilamellar liposomes and evaluation as potential agents for BNCT

  摘要：

  Four carborane-containing derivatives of cholesterol were prepared for incorporation into the bilayer of unilamellar liposomes and evaluation as potential agents for boron neutron capture therapy. The derivatives enable the evaluation of the linker moiety and the type of carborane head group on the bilayer stability and ultimate in vivo tumor specificity. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00640-7

文献信息

• Method for Producing Asymmetric Conjugated Diyne Compound and Method for Producing Z,Z-Conjugated Diene Compound Using the Same
  申请人：Shin-Etsu Chemical Co., Ltd.

  公开号：US20160229829A1

  公开（公告）日：2016-08-11

  Provided are a method for efficiently producing an asymmetric conjugated diyne from an inexpensive and safe alternative compound to hydroxylamine hydrochloride and a method for producing a Z,Z-conjugated diene compound from the asymmetric conjugated diyne compound thus obtained. More specifically, provided is a method for producing an asymmetric conjugated diyne compound comprising a step of subjecting a terminal alkyne compound (1): HC≡C—Z 1 —Y 1 to a coupling reaction with an alkynyl halide (2) Y 2 —Z 2 —C≡C—X by using sodium borohydride in water and an organic solvent in the presence of a copper catalyst and a base to obtain the asymmetric conjugated diyne compound (3): Y 2 —Z 2 —C≡C—C≡C—Z 1 —Y 1 . In addition, provided is a method for producing a Z,Z-conjugated diene compound by reducing the resulting asymmetric conjugated diyne compound, or the like.

  提供了一种从廉价且安全的替代化合物制备不对称共轭二炔的方法，而不是羟胺盐酸盐，并且提供了一种从所得的不对称共轭二炔化合物制备Z,Z-共轭二烯化合物的方法。更具体地，提供了一种制备不对称共轭二炔化合物的方法，包括以下步骤：将末端炔基化合物（1）：HC≡C—Z1—Y1与炔基卤化物（2）Y2—Z2—C≡C—X在水和有机溶剂中使用硼氢化钠、铜催化剂和碱的情况下进行偶联反应，以获得不对称共轭二炔化合物（3）：Y2—Z2—C≡C—C≡C—Z1—Y1。此外，还提供了通过还原所得的不对称共轭二炔化合物等来制备Z,Z-共轭二烯化合物的方法。
• METHOD FOR PRODUCING ASYMMETRIC CONJUGATED DIYNE COMPOUND AND METHOD FOR PRODUCING Z,Z-CONJUGATED DIENE COMPOUND USING THE SAME
  申请人：Shin-Etsu Chemical Co., Ltd.

  公开号：EP3053906A1

  公开（公告）日：2016-08-10

  Provided are a method for efficiently producing an asymmetric conjugated diyne from an inexpensive and safe alternative compound to hydroxylamine hydrochloride and a method for producing a Z,Z-conjugated diene compound from the asymmetric conjugated diyne compound thus obtained. More specifically, provided is a method for producing an asymmetric conjugated diyne compound comprising a step of subjecting a terminal alkyne compound (1): HC≡C-Z1-Y1 to a coupling reaction with an alkynyl halide (2): Y2-Z2-C≡C-X by using sodium borohydride in water and an organic solvent in the presence of a copper catalyst and a base to obtain the asymmetric conjugated diyne compound (3): Y2-Z2-C≡C-C≡C-Z1-Y1. In addition, provided is a method for producing a Z,Z-conjugated diene compound by reducing the resulting asymmetric conjugated diyne compound, or the like.

  本发明提供了一种利用盐酸羟胺的廉价安全替代化合物高效生产不对称共轭二炔的方法，以及一种利用由此获得的不对称共轭二炔化合物生产 Z，Z-共轭二烯化合物的方法。更具体地说，本发明提供了一种生产不对称共轭二炔化合物的方法，该方法包括以下步骤：将端炔化合物 (1)HC≡C-Z1-Y1 与炔基卤化物（2）发生偶联反应：在铜催化剂和碱存在下，在水和有机溶剂中使用硼氢化钠与 Y2-Z2-C≡C-X 进行偶联反应，得到不对称共轭二炔化合物 (3)：Y2-Z2-C≡C-C≡C-Z1-Y1。此外，还提供了一种通过还原得到的不对称共轭二炔化合物或类似物来生产 Z，Z-共轭二烯化合物的方法。
• US4097504A
  申请人：——

  公开号：US4097504A

  公开（公告）日：1978-06-27
• US9845304B2
  申请人：——

  公开号：US9845304B2

  公开（公告）日：2017-12-19
• Highly stereoselective syntheses of conjugated , - and , -dienes, -enynes and -1,2,3-butatriened via alkenylborane derivatives
  作者：Ei-ichi Negishi、Takao Yoshida、Akiva Abramovitch、George Lew、Robert M. Williams

  DOI：10.1016/s0040-4020(01)90494-6

  日期：——

  A highly selective and potentially general methodology for the synthesis of conjugated E,E- and E,Z-dienes, E-enynes, and E-1,2,3-butatrienes via hydroboration of alkynes is reported. The observed stereoselectivity was > 98-99%.