1,3-丙二酮,1,3-二[4-(己氧基)苯基]- | 104192-38-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 中文名称: 1,3-丙二酮,1,3-二[4-(己氧基)苯基]-
• 英文名称: 1,3-Di-(p-n-hexyloxyphenyl)propane-1,3-dione
• 英文别名: 1,3-Propanedione, 1,3-bis[4-(hexyloxy)phenyl]-；1,3-bis(4-hexoxyphenyl)propane-1,3-dione
• CAS: 104192-38-3
• 化学式: C₂₇H₃₆O₄
• 分子量: 424.58
• InChiKey: MDMHGWAEYJEVQR-UHFFFAOYSA-N

物化性质

• 沸点：
  568.4±35.0 °C(Predicted)
• 密度：
  1.035±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.7
• 重原子数：
  31
• 可旋转键数：
  16
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1,3-丙二酮,1,3-二[4-(己氧基)苯基]- 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以54%的产率得到3,5-Di-(p-n-hexyloxyphenyl)pyrazole
  参考文献：
  名称：

  基于介晶3,5-二取代吡唑配体的Rh（I）配合物的化学。3,5-二叔的X射线晶体结构（4- Ñ -butoxyphenyl）吡唑（HPZ BP2）和铑[Rh（μ-PZ R2）（CO）2 ] 2（R = C 6 H ^ 4 OC ñ ħ 2 Ñ +1，n = 10，12）个化合物。第二部分

  摘要：

  四个新的3,5-二取代的吡唑Hpz R2，它们含有长链的4- n-烷氧基苯基取代基[R = C 6 H 4 OC n H 2 n +1 ; n = 4（1），6（2），12（5），14（6）]已经制备并表征。它们均表现出同构行为，中间相的稳定性和范围随吡唑上链的长度而增加。Hpz bp2（1）的X射线结构显示出高度线性的分子形状。推导了剩余的Hpz R2的相关结果并且结构上的结果与观察到的介晶性质一致。介晶基吡唑HPZ R2（1 - 6）被用作向[的RhCl（CO）配体2 ]和[铑（CO）2 ]片段。[的RhCl（CO）2（HPZ R2）]配合物（7 - 12）显示出依赖于长链的吡唑类，以及与在固体状态下不同的分子阵列一些物理性质。在所有情况下，这些化合物进化到的[Rh（μ-PZ R2）（CO）2 ] 2的溶液中。的吡唑特的Rh（I）配合物的[Rh（μ-PZ R2）（CO）2 ]2（13 –

  DOI：

  10.1016/s0022-328x(02)01400-6
• 作为产物：
  描述：

  对羟基苯甲酸甲酯 在 sodium hydride 、 potassium carbonate 、 potassium iodide 作用下， 以 乙二醇二甲醚 、 丙酮 为溶剂， 反应 96.0h， 生成 1,3-丙二酮,1,3-二[4-(己氧基)苯基]-
  参考文献：
  名称：

  On the Parity in Helical Twisting Power of Ru(III) 1,3-Diketonates of C₂ Symmetry in Nematic Liquid Crystals

  摘要：

  It is demonstrated that the sign of helical twisting power (HTP) of an enantiomeric Ru(III) complex of type [Ru(acac)(2)L] can be switched by choosing L from either L-per or L-para, which is elongated either perpendicular or parallel to the C-2 symmetry axis, and four states become available in combination with Delta Lambda-chirality of the metal center. Complexes 1-n, in which 4,4'-dialkoxylated dibenzoylmethanate ligands are used as L-per, and 2 having L-para = 3-(4'-decyloxyphenyl)pentane-2,4-dionate ligand were prepared for this purpose. They were optically resolved into the enantiomers by means of a clay column chromatography, and their performance as chiral dopants was evaluated in nematic liquid crystals including a room-temperature system, N-methoxybenzylidene-4-n-butylaniline (MBBA), which allowed facile measurements of the helical pitch lengths and CID spectra in the induced chiral nematic states. The induced CID signals have provided a clear evidence for the helical inversion between the two structure types, 1 and 2, of the same chirality. The twisting power of these six-coordinate metal complexes and their structure versus twist sense correlations are interpreted by the shape model. Intrinsically high HTP of Delta-[Ru(acac)(2)L-per] has also allowed for observation of the pitch band due to the selective reflection in the visible wavelength range at the doping level of 2 mol % in MBBA.

  DOI：

  10.1021/ja042549u

文献信息

• Ohta, Kazuchika; Muroki, Hiromitsu; Hatada, Koh-Ichi, Molecular Crystals and Liquid Crystals (1969-1991), 1986, vol. 140, p. 163 - 178
  作者：Ohta, Kazuchika、Muroki, Hiromitsu、Hatada, Koh-Ichi、Takagi, Akira、Ema, Hiroshi、et al.

  DOI：——

  日期：——
• Ohta, Kazuchika; Muroki, Hiromitsu; Takagi, Akira, Molecular Crystals and Liquid Crystals (1969-1991), 1986, vol. 140, p. 131 - 152
  作者：Ohta, Kazuchika、Muroki, Hiromitsu、Takagi, Akira、Hatada, Koh-Ichi、Ema, Hiroshi、et al.

  DOI：——

  日期：——
• Bartulin, J.; Martinez, R.; Mueller, H. J., Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1992, vol. 220, # 1, p. 67 - 75
  作者：Bartulin, J.、Martinez, R.、Mueller, H. J.、Fan, Z. X.、Haase, W.

  DOI：——

  日期：——
• Bartulin, J.; Martinez. R.; Gallardo, H., Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1993, vol. 225, p. 175 - 182
  作者：Bartulin, J.、Martinez. R.、Gallardo, H.、Muller. J.、Taylor. T. R.

  DOI：——

  日期：——
• On the Parity in Helical Twisting Power of Ru(III) 1,3-Diketonates of <i>C</i>₂ Symmetry in Nematic Liquid Crystals
  作者：Jun Yoshida、Hisako Sato、Akihiko Yamagishi、Naomi Hoshino

  DOI：10.1021/ja042549u

  日期：2005.6.1

  It is demonstrated that the sign of helical twisting power (HTP) of an enantiomeric Ru(III) complex of type [Ru(acac)(2)L] can be switched by choosing L from either L-per or L-para, which is elongated either perpendicular or parallel to the C-2 symmetry axis, and four states become available in combination with Delta Lambda-chirality of the metal center. Complexes 1-n, in which 4,4'-dialkoxylated dibenzoylmethanate ligands are used as L-per, and 2 having L-para = 3-(4'-decyloxyphenyl)pentane-2,4-dionate ligand were prepared for this purpose. They were optically resolved into the enantiomers by means of a clay column chromatography, and their performance as chiral dopants was evaluated in nematic liquid crystals including a room-temperature system, N-methoxybenzylidene-4-n-butylaniline (MBBA), which allowed facile measurements of the helical pitch lengths and CID spectra in the induced chiral nematic states. The induced CID signals have provided a clear evidence for the helical inversion between the two structure types, 1 and 2, of the same chirality. The twisting power of these six-coordinate metal complexes and their structure versus twist sense correlations are interpreted by the shape model. Intrinsically high HTP of Delta-[Ru(acac)(2)L-per] has also allowed for observation of the pitch band due to the selective reflection in the visible wavelength range at the doping level of 2 mol % in MBBA.