1,3,5,7,9,11,13,15-Octa(undecyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane | 1421920-78-6

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: 1,3,5,7,9,11,13,15-Octa(undecyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
• 英文别名: 1,3,5,7,9,11,13,15-octa(undecyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
• CAS: 1421920-78-6
• 化学式: C₈₈H₁₈₄O₁₂Si₈
• 分子量: 1659.11
• InChiKey: OZAWBAIBVKRYET-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  32.01
• 重原子数：
  108
• 可旋转键数：
  80
• 环数：
  6.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  111
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  octasilsesquioxane 、 1-十一烯 在 铂(0)-1,3-二乙烯-1,1,3,3-四甲基二硅氧烷 作用下， 以 5,5-dimethyl-1,3-cyclohexadiene 、 甲苯 为溶剂， 反应 3.0h， 以85%的产率得到1,3,5,7,9,11,13,15-Octa(undecyl)-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosane
  参考文献：
  名称：

  X-ray Crystal Structures, Packing Behavior, and Thermal Stability Studies of a Homologous Series of n-Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes

  摘要：

  The homologous series of octa-n-alkylsilsesquioxanes (n-alkylPOSS) was prepared by hydrosilylation of octahydrido-octasilses-quioxane H8T8 with terminal n-alkenes in good yields (n = 2-18). The compounds were characterized by NMR spectroscopy (H-1, C-13, Si-29), MALDI-TOF and ESI MS. Most of them have also been characterized using X-ray crystallography, including some polymorphs. The packing systems of the octa-n-alkylsilsesquioxanes are reported. Two types of packing have been observed, rod-like and disk-like (interdigitated). Some n-alkylPOSS crystals were formed in which the chains are tilted away from the axes of the cubic core. It was also observed that as alkyl-chains are flexible they can take up a variety of conformations. Melting points of the homologous series showed an odd-even alternating effect for alkyl chains longer than four CH2 units. The TGA of n-alkylPOSS under nitrogen showed that the thermal stability temperatures are between 200 and 400 degrees C. Pyrolysis-gas chromatography/mass spectrometry has been used to elucidate the thermal degradation process of T-8(n-CnH2n+1)(8) (n = 11 and 18). Thermal cracking along the whole alkyl chain was observed rather than simple loss of the complete arm.

  DOI：

  10.1021/ma302229v

文献信息

• X-ray Crystal Structures, Packing Behavior, and Thermal Stability Studies of a Homologous Series of <i>n</i>-Alkyl-Substituted Polyhedral Oligomeric Silsesquioxanes
  作者：Youssef El Aziz、Alan R. Bassindale、Peter G. Taylor、Richard A. Stephenson、Michael B. Hursthouse、Ross W. Harrington、William Clegg

  DOI：10.1021/ma302229v

  日期：2013.2.12

  The homologous series of octa-n-alkylsilsesquioxanes (n-alkylPOSS) was prepared by hydrosilylation of octahydrido-octasilses-quioxane H8T8 with terminal n-alkenes in good yields (n = 2-18). The compounds were characterized by NMR spectroscopy (H-1, C-13, Si-29), MALDI-TOF and ESI MS. Most of them have also been characterized using X-ray crystallography, including some polymorphs. The packing systems of the octa-n-alkylsilsesquioxanes are reported. Two types of packing have been observed, rod-like and disk-like (interdigitated). Some n-alkylPOSS crystals were formed in which the chains are tilted away from the axes of the cubic core. It was also observed that as alkyl-chains are flexible they can take up a variety of conformations. Melting points of the homologous series showed an odd-even alternating effect for alkyl chains longer than four CH2 units. The TGA of n-alkylPOSS under nitrogen showed that the thermal stability temperatures are between 200 and 400 degrees C. Pyrolysis-gas chromatography/mass spectrometry has been used to elucidate the thermal degradation process of T-8(n-CnH2n+1)(8) (n = 11 and 18). Thermal cracking along the whole alkyl chain was observed rather than simple loss of the complete arm.