2-羟基丁基硝酸酯 | 147794-11-4

• 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
• 中文名称: 2-羟基丁基硝酸酯
• 英文名称: 1-nitrooxy-2-butanol
• 英文别名: 2-hydroxybutyl Nitrate
• CAS: 147794-11-4
• 化学式: C₄H₉NO₄
• 分子量: 135.12
• InChiKey: KNUQGVIXAYDSOX-UHFFFAOYSA-N

物化性质

• 沸点：
  138.6±13.0 °C(Predicted)
• 密度：
  1.210±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  75.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1,2-环氧丁烷 在 硝酸 作用下， 以 二氯甲烷 为溶剂， 生成 2-羟基丁基硝酸酯
  参考文献：
  名称：

  一些大气中感兴趣的 β-、γ- 和 δ-羟基烷基硝酸盐的亨利定律常数

  摘要：

  在 NO 和 NO2 存在下，有机硝酸盐通过对流层中碳氢化合物的光降解形成。这个过程与导致臭氧产生的化学循环竞争，因为它...

  DOI：

  10.1021/es990558a

文献信息

• Determination of the Hydroxy Nitrate Yields from the Reaction of C₂−C₆ Alkenes with OH in the Presence of NO
  作者：Jason M. O'Brien、Eva Czuba、Donald R. Hastie、Joseph. S. Francisco、Paul B. Shepson

  DOI：10.1021/jp982320z

  日期：1998.11.1

  The yields of hydroxy nitrates from the reaction of selected C(2)-C(6) alkenes with OH in the presence of NO were measured at 296 +/- 3 K in a 9600 L photochemical smog chamber. Hydroxyl radicals were produced from the photolysis of isopropyl nitrite in the presence of NO. The loss of the alkene was followed using gas chromatography. The hydroxy nitrate products were determined using a combination of capillary chromatography and an organic nitrate specific chemiluminescence detector. The yield of hydroxy nitrates was observed to increase with the size of the precursor alkene as follows: ethene (0.86%), propene (1.5%), 1-butene (2.5%), cis-2-butene (3.4%), and 1-hexene (5.5%). Previous studies involving the production of alkyl nitrates from alkanes show a similar trend, but the yields reported here are a factor of 2-3 lower than for the corresponding simple alkylperoxy radical. The impact of a beta-hydroxy group on the nitrate yield is examined using an ab initio molecular orbital study. It indicates that a hydrogen-bonded peroxy nitrite intermediate is formed, which results in a decrease in D(0)(O-O) for the peroxy linkage of about 8 kJ/mol. This would be expected to effectively decrease the organic nitrate yield. The implications of these findings for the organic nitrate path as an atmospheric NO(x) removal mechanism are discussed.
• Henry's Law Constants of Some β-, γ-, and δ-Hydroxy Alkyl Nitrates of Atmospheric Interest
  作者：Keren Treves、Leah Shragina、Yinon Rudich

  DOI：10.1021/es990558a

  日期：2000.4.1

  Organic nitrates form via the photodegradation of hydrocarbons in the troposphere in the presence of NO and NO2. This process competes with the chemical cycle leading to ozone production since it s...

  在 NO 和 NO2 存在下，有机硝酸盐通过对流层中碳氢化合物的光降解形成。这个过程与导致臭氧产生的化学循环竞争，因为它...