trans-3-methyl-4-nitrooxy-2-butenal | 127039-29-6

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 英文名称: trans-3-methyl-4-nitrooxy-2-butenal
• 英文别名: 2-Butenal, 3-methyl-4-nitroxy-；[(E)-2-methyl-4-oxobut-2-enyl] nitrate
• CAS: 127039-29-6
• 化学式: C₅H₇NO₄
• 分子量: 145.115
• InChiKey: FHQODWHGFJXLCS-GORDUTHDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  天然橡胶 生成 trans-3-methyl-4-nitrooxy-2-butenal
  参考文献：
  名称：

  JAY, KLAUS;STIEGLITZ, LUDWIG, CHEMOSPHERE, 19,(1989) N2, C. 1939-1950

  摘要：

  DOI：

文献信息

• Gas-phase reaction of NO3 radicals with isoprene: a kinetic and mechanistic study
  作者：Torsten Berndt、Olaf B�ge

  DOI：10.1002/(sici)1097-4601(1997)29:10<755::aid-kin4>3.0.co;2-l

  日期：——

  The gas-phase reaction of NO3 radicals with isoprene was investigated under now conditions at 298 K in the pressure range 6.8 < P(mbar) < 100 using GC-MS/FID, direct MS, and long-path FT-IR spectroscopy as detection techniques. By means of a relative rate method, the rate constant for the primary attack of NO3 radicals toward isoprene was determined to be (6.86 +/- 2.60) x 10(-13) cm(3) molecule(-1) s(-1).The formation of the possible oxiranes, 2-methyl-2-vinyl-oxirane and 2-(1-methyl-vinyl)oxirane, was observed in dependence on total pressure.In the presence of O-2 in the carrier gas, the product distribution was found to be strongly dependent on the reaction pathways of formed peroxy radicals. If the peroxy radicals mainly reacted in a self-reaction, the formation of organic nitrates was detected and 4-nitroxy-3-methyl-but-2-enal was identified as a main product. On the other hand, when NO was added to the gas mixture and the peroxy radicals were converted via RO2 + NO --> RO + NO2, the formation of methyl vinyl ketone as the main product as well as 3-methylfuran and methacrolein was observed.From the ratio of the product yields if NO was added to the gas mixture it was concluded that the attack of NO3 radicals predominantly takes place in the 1-position.A reaction mechanism is proposed and the application of these results to the troposphere are discussed. (C) 1997 John Wiley & Sons, Inc.