Hept-1-en-ozonid | 768-63-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三氧戊环
• 英文名称: Hept-1-en-ozonid
• 英文别名: 3-Pentyl-1,2,4-trioxolane；3-pentyl-1,2,4-trioxolane
• CAS: 768-63-8
• 化学式: C₇H₁₄O₃
• 分子量: 146.186
• InChiKey: RWAGTWJLQRNJLJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  10
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  27.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-庚烯 在 臭氧 作用下， 生成 聚合甲醛 、 Hept-1-en-ozonid 、 正己醛
  参考文献：
  名称：

  Conformations of 1-heptene secondary ozonide as studied by low temperature FT-IR spectroscopy

  摘要：

  Conformational diversity of the 1-heptene secondary ozonides (SOZ) in solid neat films as well as isolated in Ar or CO2 matrices was studied by the means of FT-IR absorption spectroscopy. The ozonization reaction was performed at 77 K in the neat films of the reactants. The spectra of the ozonide were analyzed by combining the experimental data with the results of theoretical calculations performed at B3LYP 6-311++G (3df, 3pd) level. It was found that the samples of I-heptene secondary ozonide exist as a mixture of three dominating conformers. The most stable conformer is the one with O-O half-chair configuration of the five membered ring, the aliphatic radical attached to the ring in equatorial position and the aliphatic chain being in gauche (angle OCCC approximate to-60 degrees) position. The other two stable conformers are equatorial with aliphatic chain in anti (angle OCCC approximate to 180 degrees) and gauche (angle OCCC approximate to 60 degrees) positions. It was found from Van't Hoff plots that Delta H of the equatorial anti conformer is equal to 0.24+/-0.03 kJ/mol. The experimental value of AH is in reasonable accordance to the calculated one - 0.5 kJ/mol. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.04.041

文献信息

• COMPOSITIONS FOR USE IN GOLF BALLS
  申请人：Rajagopalan Murali

  公开号：US20060014918A1

  公开（公告）日：2006-01-19

  A golf ball having at least a core and a layer disposed about the core is disclosed. The layer is formed from a composition having multiple reactive and/or non-reactive ingredients. At least one of these ingredients is a polyether polyahl formed from three or more diols and/or cyclic ethers, such as oxolane, oxirane, and a chiral cyclic ether.

  本发明公开了一种高尔夫球，它至少有一个球芯和一个围绕球芯设置的球层。该层由具有多种活性和/或非活性成分的组合物形成。这些成分中至少有一种是由三个或三个以上的二元醇和/或环醚（如氧杂环戊烷、环氧乙烷和手性环醚）形成的聚醚多元醇。
• Conformations of 1-heptene secondary ozonide as studied by low temperature FT-IR spectroscopy
  作者：R. Bariseviciute、J. Ceponkus、V. Sablinskas、L. Kimtys

  DOI：10.1016/j.molstruc.2007.04.041

  日期：2007.11

  Conformational diversity of the 1-heptene secondary ozonides (SOZ) in solid neat films as well as isolated in Ar or CO2 matrices was studied by the means of FT-IR absorption spectroscopy. The ozonization reaction was performed at 77 K in the neat films of the reactants. The spectra of the ozonide were analyzed by combining the experimental data with the results of theoretical calculations performed at B3LYP 6-311++G (3df, 3pd) level. It was found that the samples of I-heptene secondary ozonide exist as a mixture of three dominating conformers. The most stable conformer is the one with O-O half-chair configuration of the five membered ring, the aliphatic radical attached to the ring in equatorial position and the aliphatic chain being in gauche (angle OCCC approximate to-60 degrees) position. The other two stable conformers are equatorial with aliphatic chain in anti (angle OCCC approximate to 180 degrees) and gauche (angle OCCC approximate to 60 degrees) positions. It was found from Van't Hoff plots that Delta H of the equatorial anti conformer is equal to 0.24+/-0.03 kJ/mol. The experimental value of AH is in reasonable accordance to the calculated one - 0.5 kJ/mol. (C) 2007 Elsevier B.V. All rights reserved.