ocimene | 91011-70-0

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: ocimene
• 英文别名: 2,6-dimethyl-1,3,5-octatriene；1,3,5-Octatriene, 2,6-dimethyl-, (3Z,5E)-；2,6-dimethylocta-1,3,5-triene
• CAS: 91011-70-0
• 化学式: C₁₀H₁₆
• 分子量: 136.237
• InChiKey: NVQRIRLJPCDULK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  ocimene 在 二丁醚 、 二氧化氮 、 六氟化硫 作用下， 24.84 ℃ 、101.3 kPa 条件下， 反应 4.0h， 以26%的产率得到丙酮
  参考文献：
  名称：

  Reaction of NO₂ with Selected Conjugated Alkenes

  摘要：

  The gas phase reactions of selected alkenes (isoprene, myrcene, ocimene, and 1,3-cyclohexadiene) with NO2 under dark condition have been investigated at T similar to 298 K and P similar to 760 Torr of purified air. The kinetic studies were performed under pseudo-first-order conditions using a large excess of NO2 concentration to those of the alkenes. The rate coefficients (in 10(-19) cm(3) molecule(-1) s(-1)) obtained are 1.1 +/- 0.2 for isoprene, 2.5 +/- 0.3 for myrcene, 8.5 +/- 1.2 for ocimene, and 15 +/- 1 for 1,3-cyclohexadiene. Several products were identified by using in situ Fourier transform infrared (FT-IR) spectrometry, and acetone was found to be the major product from the reactions of NO2 with myrcene and ocimene, with a formation yield of 22 +/- 3% and 26 +/- 7%, respectively. The oxidation products from the reactions of NO2 with isoprene and 1,3-cyclohexadiene were found to be mainly nitro compounds identified by FT-IR spectroscopy. Reaction mechanisms were proposed to account for the products observed.

  DOI：

  10.1021/jp408771r

文献信息

• Reaction of NO₂ with Selected Conjugated Alkenes
  作者：François Bernard、Mathieu Cazaunau、Yujing Mu、Xinming Wang、Véronique Daële、Jianmin Chen、Abdelwahid Mellouki

  DOI：10.1021/jp408771r

  日期：2013.12.27

  The gas phase reactions of selected alkenes (isoprene, myrcene, ocimene, and 1,3-cyclohexadiene) with NO2 under dark condition have been investigated at T similar to 298 K and P similar to 760 Torr of purified air. The kinetic studies were performed under pseudo-first-order conditions using a large excess of NO2 concentration to those of the alkenes. The rate coefficients (in 10(-19) cm(3) molecule(-1) s(-1)) obtained are 1.1 +/- 0.2 for isoprene, 2.5 +/- 0.3 for myrcene, 8.5 +/- 1.2 for ocimene, and 15 +/- 1 for 1,3-cyclohexadiene. Several products were identified by using in situ Fourier transform infrared (FT-IR) spectrometry, and acetone was found to be the major product from the reactions of NO2 with myrcene and ocimene, with a formation yield of 22 +/- 3% and 26 +/- 7%, respectively. The oxidation products from the reactions of NO2 with isoprene and 1,3-cyclohexadiene were found to be mainly nitro compounds identified by FT-IR spectroscopy. Reaction mechanisms were proposed to account for the products observed.