Ethyl Ester of 3,5,6-Trimethyl-2,6-heptadienoic Acid | 139605-20-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: Ethyl Ester of 3,5,6-Trimethyl-2,6-heptadienoic Acid
• 英文别名: ethyl 3,5,6-trimethylhepta-2,6-dienoate
• CAS: 139605-20-2；139605-29-1
• 化学式: C₁₂H₂₀O₂
• 分子量: 196.29
• InChiKey: ANMJUAZETFWXTE-UHFFFAOYSA-N

物化性质

• 沸点：
  258.6±19.0 °C(Predicted)
• 密度：
  0.897±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  14.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  26.3
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  ethyl 4-bromo-3-methylcrotonate 、 2-methyl-2-butenylmanganese chloride 以 四氢呋喃 为溶剂， 以94%的产率得到Ethyl Ester of 3,5,6-Trimethyl-2,6-heptadienoic Acid
  参考文献：
  名称：

  ?-Complexes of transition metals in organic synthesis. 9. Reactions of allyl organomanganese compounds with ?-bromine derivatives of esters of ?, ?-unsaturated carboxylic acids

  摘要：

  The allyl Mn(II) organic compounds R1CH = C(R2)CH2MnCl (R1 = H, Me; R2 = H, Me, Bu), obtained in situ from Grignard reagents and Li2MnCl4, react with esters of 4-bromocrotonic, (2-bromobutylidene)-, (4-bromo-2-butenylidene)-, (2-bromoisobutylidene)malonic, and (2-bromoheptylidene)cyanoacetic acids in THF at -78 to +20-degrees-C to give derivatives of substituted cyclopropanecarboxylic or cyclopropane-1,1-dicarboxylic acids. These derivatives contain a fragment of the allyl type. When ethers of 2-(bromomethyl)acrylic, 4-bromo-2-methyl-, and 4-bromo-3-methyl-2-butenoic acids are used, cross-combination products result.

  DOI：

  10.1007/bf00957998