6-Acetoxy-2-tert-butylfulvene | 178422-47-4

• 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
• 英文名称: 6-Acetoxy-2-tert-butylfulvene
• 英文别名: (3-Tert-butylcyclopenta-2,4-dien-1-ylidene)methyl acetate；(3-tert-butylcyclopenta-2,4-dien-1-ylidene)methyl acetate
• CAS: 178422-47-4
• 化学式: C₁₂H₁₆O₂
• 分子量: 192.258
• InChiKey: SUTYOPVDLGFVLS-UHFFFAOYSA-N

物化性质

• 沸点：
  269.6±9.0 °C(Predicted)
• 密度：
  1.087±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 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：

  3-苯雪梨酮 、 6-Acetoxy-2-tert-butylfulvene 以 甲苯 为溶剂， 反应 27.0h， 以47%的产率得到6-Tert-butyl-3-phenylcyclopenta[d]pyridazine
  参考文献：
  名称：

  Dipolar Cycloadditions of Mesoionic Compounds with 2-tert-Butylfulvenes. A New Route to Pseudo-hetero-azulenes via Sterically Assisted [4π + 6π] Cycloadditions, and Isomerization of Adducts[1, 2]

  摘要：

  Several mesoionic compounds react with 2-tert-butylfulvene derivatives to form [4 pi+6 pi] and/or [4 pi+2 pi] cycloadducts. They undergo further fragmentation elimination or isomerization under the reaction conditions to give a variety of products including several condensed heterocycles which are isoelectronic with azulene. An oxazolium-4-olate, on contact with a small amount of air was found to form a tricyclic oxygenated dimer. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00337-2
• 作为产物：
  描述：

  Natrium-tert-butylcyclopentadienid 、 乙酰氯 、 甲酸乙酯 生成 6-Acetoxy-2-tert-butylfulvene
  参考文献：
  名称：

  Dipolar Cycloadditions of Mesoionic Compounds with 2-tert-Butylfulvenes. A New Route to Pseudo-hetero-azulenes via Sterically Assisted [4π + 6π] Cycloadditions, and Isomerization of Adducts[1, 2]

  摘要：

  Several mesoionic compounds react with 2-tert-butylfulvene derivatives to form [4 pi+6 pi] and/or [4 pi+2 pi] cycloadducts. They undergo further fragmentation elimination or isomerization under the reaction conditions to give a variety of products including several condensed heterocycles which are isoelectronic with azulene. An oxazolium-4-olate, on contact with a small amount of air was found to form a tricyclic oxygenated dimer. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00337-2

文献信息

• Dipolar cycloaddtions of several mesoionic compounds with tert-butylfulvene derivatives; versatile reactions, sterically controlled [4π+ 6π] cycloadditions and a new route to heterocycles isoelectronic with azulene
  作者：Hiroshi Kato、Tomoshige Kobayashi、Mona Ciobanu、Hiroyuki Iga、Akiko Akutsu、Akikazu Kakehi

  DOI：10.1039/cc9960001011

  日期：——

  Several mesoionic compounds react with 2-tert-butylfulvene derivatives to form [4 pi + 2 pi] and [4 pi + 6 pi] cycloadducts, which under the reaction conditions, undergo further fragmentation, elimination, or isomerization giving a variety of products including several condensed heterocycles which are isoelectronic with azulene.