| 124484-91-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 124484-91-9
• 化学式: C₆H₁₁O₂
• 分子量: 115.152
• InChiKey: WSPAHBRMFPCZDB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  8
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 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：

  三甲基乙酸甲酯 在 二叔丁基过氧化物 作用下， 生成
  参考文献：
  名称：

  Bennett, John E.; Gilbert, Bruce C.; Lawrence, Sara, Journal of the Chemical Society. Perkin transactions II, 1996, # 9, p. 1789 - 1796

  摘要：

  DOI：

文献信息

• Atmospheric Oxidation Mechanism of Methyl Pivalate, (CH₃)₃CC(O)OCH₃
  作者：T. J. Wallington、Y. Ninomiya、M. Mashino、M. Kawasaki、V. L. Orkin、R. E. Huie、M. J. Kurylo、W. P. L. Carter、D. Luo、I. L. Malkina

  DOI：10.1021/jp010308s

  日期：2001.8.1

  Flash photolysis-resonance fluorescence techniques were used to measure the rate constant for the reaction of OH radicals with methyl pivalate, (CH3)(3)CC(O)OCH3 over the temperature range 250-370 K. The rate constant exhibited a weak temperature dependence, increasing at both low and high temperature from a minimum value of approximately 1.2 x 10(-12) cm(3) molecule(-1) s(-1) near room temperature. The UV absorption spectrum of methyl pivalate was measured between 160 and, 500 nm at room temperature. Smog chamber/FTIR techniques were used to study the Cl atom and OH radical initiated oxidation of (CH3)3CC(O)OCH3 in the presence of NOx in 700 Torr of N-2/O-2 diluent at 296 K. Relative rate techniques were used to measure k(Cl+(CH3)(3)CC(O)OCH3) = (4.1 +/- 0.5) x 10(-11), k(Cl+(CH3)(3)CC(O)OCH2Cl) = (1.8 +/- 0.3) x 10(-11), and k(Cl+(CH3)(3)CC(O)OC(O)OH) = (1.7 +/- 0.2) x 10(-11) cm(3) molecule(-1) s(-1). The reaction of Cl atoms with (CH3)(3)CC(O)OCH3 was found to proceed (11 +/- 3) % via H-abstraction at the -OCH3 site. The Cl atom initiated oxidation of (CH3)(3)CC(O)OCH3 in the presence of 15-600 Torr Of O-2 and 10-30 mTorr of NOx in 700 Torr total pressure of N-2 diluent at 296 K gives HCHO, CO, acetone, CO2, and CH3OC(O)O2NO2 products. OH radical initiated oxidation of (CH3)(3)CC(O)OCH3 in air produces acetone in a yield of 51 +/- 6%. Environmental chamber experiments were performed to quantify the effect of methyl pivalate on ozone formation under simulated atmospheric conditions. An expression, representing the atmospheric oxidation mechanism of methyl pivalate in computer models of atmospheric chemistry is recommended.