3-甲基丁-3-烯基3-甲基丁-2-烯酸酯 | 72928-35-9

• 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: 3-甲基丁-3-烯基3-甲基丁-2-烯酸酯
• 中文别名: 1,4-萘二酮,2-甲基-3-[(2E,7R,11R)-3,7,11,15-四甲基-2-十六碳烯基]-,自由基离子(1-)(9CI)
• 英文名称: 3-methyl-3-buten-1-yl 3-methyl-2-butenoate
• 英文别名: 3-methylbut-3-en-1-yl 3-methylbut-2-enoate；3-Methyl-3-butenyl-(3-methyl)-2-butenoate；2-Butenoic acid, 3-methyl-, 3-methyl-3-butenyl ester；3-methylbut-3-enyl 3-methylbut-2-enoate
• CAS: 72928-35-9
• 化学式: C₁₀H₁₆O₂
• 分子量: 168.236
• InChiKey: GRTNNHGFEQUXEO-UHFFFAOYSA-N

物化性质

• 沸点：
  221.4±19.0 °C(Predicted)
• 密度：
  0.907±0.06 g/cm3(Predicted)
• LogP：
  3.113 (est)
• 保留指数：
  1195;1176

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2916190090

反应信息

• 作为产物：
  描述：

  3-甲基-3-丁烯-1-醇 、 3,3-二甲基丙烯酸 在 氢氧化钾 作用下， 反应 0.25h， 生成 3-甲基丁-3-烯基3-甲基丁-2-烯酸酯
  参考文献：
  名称：

  Analysis of the Volatile Aroma Constituents of Parental and Hybrid Clones of Pepino (Solanum muricatum)

  摘要：

  The volatile constituents of 10 clones (4 parents with different flavors and 6 hybrids from selected crossings among these parents) of pepino fruit (Solanum muricatum) were isolated by simultaneous distillation-extraction and analyzed by gas chromatography-mass spectrometry (GC-MS). Odor-contributing volatiles (OCVs) were detected by GC-olfactometry-MS analyses and included 24 esters (acetates, 3-methylbutanoates, and 3-methylbut-2-enoates), 7 aldehydes (especially hexenals and nonenals), 6 ketones, 9 alcohols, 3 lactones, 2 terpenes, beta-damascenone, and mesifurane. Among these compounds, 17, of which 5 had not been reported previously in pepino, were found to contribute significantly to pepino aroma. OCVs can be assigned to three groups according to their odor quality: fruity fresh (acetates and prenol), green vegetable (C6 and C9 aldehydes), and exotic (lactones, mesifuran, and beta-damascenone). Quantitative and qualitative differences between clones for these compounds are clearly related to differences in their overall flavor impression. The positive value found for the hybrid-midparent regression coefficient for volatile composition indicates that an important fraction of the variation observed is inheritable, which has important implications in breeding for improving aroma. Significant and positive correlations were found between OCVs having common precursors or related pathways.

  DOI：

  10.1021/jf040107w