3-甲基丁-2-烯基 2-甲基丁酸酯 | 84254-80-8

• 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: 3-甲基丁-2-烯基 2-甲基丁酸酯
• 中文别名: 3-甲基丁-2-烯基2-甲基丁酸酯
• 英文名称: 3-methyl-2-butenyl 2-methylbutanoate
• 英文别名: 3-Methylbut-2-enyl 2-methylbutyrate；3-methylbut-2-enyl 2-methylbutanoate
• CAS: 84254-80-8
• 化学式: C₁₀H₁₈O₂
• 分子量: 170.252
• InChiKey: SPZJCVIOUQJWGX-UHFFFAOYSA-N

物化性质

• LogP：
  3.480 (est)
• 保留指数：
  1138;1146

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  12
• 可旋转键数：
  5
• 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

反应信息

• 作为产物：
  描述：

  2-甲基丁酸 、 异戊烯醇 在 吡啶 、 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.5h， 以88.5%的产率得到3-甲基丁-2-烯基 2-甲基丁酸酯
  参考文献：
  名称：

  Nematicidal Activity of Natural Ester Compounds and Their Analogues against Pine Wood Nematode, Bursaphelenchus xylophilus

  摘要：

  In this study, we evaluated the nematicidal activity of natural ester compounds against the pine wood nematode, Bursaphelenchus xylophilus, to identify candidates for the development of novel, safe nematicides. We also tested the nematicidal activity of synthesized analogues of these ester compounds to determine the structure-activity relationship. Among 28 ester compounds tested, isobutyl 2-methylbutanoate, 3-methylbutyl 2-methylbutanoate, 3-methylbutyl tiglate, 3-methyl-2-butenyl 2-methylbutanoate, and pentyl 2-methylbutanoate showed strong nematicidal activity against the pine wood nematode at a 1 mg/mL concentration. The other ester compounds showed weak nematicidal activity. The LC50 values of 3-methylbutyl tiglate, isobutyl 2-methylbutanoate, 3-methylbutyl 2-methylbutanoate, 3-methyl-2-butenyl 2-methylbutanoate, and pentyl 2-methylbutanoate were 0.0218, 0.0284, 0.0326, 0.0402, and 0.0480 mg/mL, respectively. The ester compounds described herein merit further study as potential nematicides for pine wood nematode control.

  DOI：

  10.1021/jf503631e