2-(4-叔丁基环己烯-1-基)乙酸乙酯 | 54281-01-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 中文名称: 2-(4-叔丁基环己烯-1-基)乙酸乙酯
• 英文名称: 1-<(ethoxycarbonyl)methyl>-4-tert-butylcyclohexene
• 英文别名: ethyl (4-t-butyl)cyclohexen-1-ylacetate；ethyl (4-tert-butylcyclohexen-1-yl)acetate；<4-tert.-Butyl-cyclohexen-(1)-yl>essigsaeure-ethylester；1-Cyclohexene-1-acetic acid, 4-(1,1-dimethylethyl)-, ethyl ester；ethyl 2-(4-tert-butylcyclohexen-1-yl)acetate
• CAS: 54281-01-5
• 化学式: C₁₄H₂₄O₂
• 分子量: 224.343
• InChiKey: URKBYPBWHYXJQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.79
• 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：

  2-(4-叔丁基环己烯-1-基)乙酸乙酯 生成 2-(4-Tert-butylcyclohexen-1-yl)acetic acid
  参考文献：
  名称：

  SMITH, A. B. ,, III;TODER, B. H.;BRANCA, S. J., J. AMER. CHEM. SOC., 1984, 106, N 14, 3995-4001

  摘要：

  DOI：
• 作为产物：
  描述：

  1-<(ethoxycarbonyl)methyl>-4-tert-butylcyclohexanol 生成 2-(4-叔丁基环己烯-1-基)乙酸乙酯
  参考文献：
  名称：

  SMITH, A. B. ,, III;TODER, B. H.;BRANCA, S. J., J. AMER. CHEM. SOC., 1984, 106, N 14, 3995-4001

  摘要：

  DOI：

文献信息

• Microwave-assisted regioselective olefinations of cyclic mono- and di-ketones with a stabilized phosphorus ylide
  作者：Jinlong Wu、Dan Li、Huafeng Wu、Lijie Sun、Wei-Min Dai

  DOI：10.1016/j.tet.2005.12.060

  日期：2006.5

  4-cyclohexanediones with the ylide at 190 °C for 20 min in MeCN afforded the exocyclic olefins in >94:6 isomer ratios. On the other hand, the same reactions carried out at 230 °C for 20 min in the presence of 20 mol % DBU furnished the endocyclic olefins in >83:17 isomer ratios. The base-mediated isomerization of the exocyclic olefins into the endocyclic isomers was primarily driven by thermodynamic stability of the

  在控制的微波加热下，许多环状的单酮和二酮与（carbethoxyethidene）三苯基磷芳烷进行区域选择性烯烃化反应。4-取代的环己酮或1,2-和1,4-环己二酮与ylide在MeCN中在190°C下进行Wittig反应20分钟，得到的外环烯烃的异构体比率> 94：6。另一方面，在20mol％DBU的存在下在230℃下进行20分钟的相同反应提供了＞ 83:17异构体比率的内环烯烃。碱介导的环外烯烃异构化成环内异构体主要是由产物的热力学稳定性驱动的，并且研​​究了环结构对去共轭作用的影响。
• Preparation of allylic lithium reagents with the allylic system partly incorporated into carbocyclic rings
  作者：Constantinos G. Screttas、Ioulia C. Smonou

  DOI：10.1016/s0022-328x(00)99451-8

  日期：1988.3
• Highly regioselective Wittig reactions of cyclic ketones with a stabilized phosphorus ylide under controlled microwave heating
  作者：Jinlong Wu、Huafeng Wu、Shaoyong Wei、Wei-Min Dai

  DOI：10.1016/j.tetlet.2004.03.198

  日期：2004.5

  Significant base and temperature effects on the Wittig reactions of cyclohexanones with (carbethoxymethylene)triphenylphosphorane under microwave irradiation were observed. For the Wittig reactions carried out in a domestic microwave oven under solvent-free conditions, the initially formed exo-olefin products isomerized into the thermodynamically more stable endo-olefins due to uncontrolled high reaction temperature. In sharp contrast, under controlled microwave heating, both exo- and endo-olefins have been selectively synthesized by accurately regulating the reaction temperature with or without a base. (C) 2004 Elsevier Ltd. All rights reserved.
• Ring-size dependent orientation in dehydration of 1-[(ethoxycarbonyl)methyl]cycloalkanols
  作者：Constantinos G. Screttas、Ioulia C. Smonou

  DOI：10.1021/jo00239a045

  日期：1988.2
• SCRETTAS, CONSTANTINOS G.;SMONOU, IOULIA C., J. ORG. CHEM., 53,(1988) N 4, 893-894
  作者：SCRETTAS, CONSTANTINOS G.、SMONOU, IOULIA C.

  DOI：——

  日期：——