cis/trans-4-Oxo-2-pentenal

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: cis/trans-4-Oxo-2-pentenal
• 英文别名: 2-Oxopent-3-enal
• 化学式: C₅H₆O₂
• 分子量: 98.1014
• InChiKey: LUTBWLORHDNQRE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  7
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  cis/trans-4-Oxo-2-pentenal 在 双氧水 作用下， 22.85 ℃ 、100.0 kPa 条件下， 生成 马来酸酐 、 草酸醛 、 γ-戊内酯 、 丙酮醛
  参考文献：
  名称：

  Atmospheric Chemistry of Unsaturated Carbonyls: Butenedial, 4-Oxo-2-pentenal, 3-Hexene-2,5-dione, Maleic Anhydride, 3H-Furan-2-one, and 5-Methyl-3H-furan-2-one

  摘要：

  As part of a study on the oxidation mechanisms of aromatics some aspects of the atmospheric chemistry of several possible products, unsaturated 1,4-dicarbonyl compounds and two furanones, have been investigated in a 1080-L reaction chamber by 296 +/- 2 K in 1000 mbar of synthetic air. Rate coefficients for the reaction of OH radicals with the following compounds have been obtained using the relative method (in units of 10(-12) cm(3) molecule(-1) s(-1)): cis-butenedial (maleic dialdehyde), 52.1 +/- 1.0; trans-butenedial (fumaric dialdehyde), greater than or equal to 24.1 +/- 7.9; cis/trans-4-oxo-2-pentenal (acetylacrolein), 55.8 +/- 2.1; cis-3-hexene-2,5-dione, 69.0 +/- 21.0; trans-3-hexene-2,5-dione, 40.0 +/- 4.0; maleic anhydride, 1.45 +/- 0.1; 3H-furan-2-one, 44.5 +/- 2.6; 5-methyl-3H-furan-2-one (alpha-angelica lactone), 69.0 +/- 4.6. The first gas-phase FTIR spectra of cis-butenedial, trans-butenedial, cis/trans-4-oxo-2-pentenal, and 3H-furan-2-one are presented. The photochemistry of the dicarbonyls is discussed, and preliminary results from product studies on the OH-initiated oxidation of the dicarbonyl compounds are reported. The results indicate that reaction with OH radicals will be an important atmospheric sink for all of the unsaturated carbonyls studied here. However, for butenedial, 4-oxo-2-pentenal, and hexene-2,5-dione the results suggest that photolysis will probably be an even stronger sink.

  DOI：

  10.1021/es00053a028