3,3'-(2,5-dibutylbenzene-1,4-diyl)dipropanoic acid | 1373042-30-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: 3,3'-(2,5-dibutylbenzene-1,4-diyl)dipropanoic acid
• 英文别名: 3-[2,5-Dibutyl-4-(2-carboxyethyl)phenyl]propanoic acid
• CAS: 1373042-30-8
• 化学式: C₂₀H₃₀O₄
• 分子量: 334.456
• InChiKey: PPYSOYFTWIVPDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  24
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  74.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3,3'-(2,5-dibutylbenzene-1,4-diyl)dipropanoic acid 在 aluminum (III) chloride 、 lithium aluminium tetrahydride 、 草酰氯 、 palladium 10% on activated carbon 、 氢气 、 sodium hydride 、 二甲基亚砜 、 N,N-二甲基甲酰胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 二硫化碳 、 乙醚 、 二氯甲烷 、 水 、 甲苯 为溶剂， -70.0~40.0 ℃ 、1.5 MPa 条件下， 反应 31.0h， 生成 4',8'-dibutyl-2,2''-diphenyl-5',7'-dihydro-1'H,3'H-dispiro[1,3-dioxane-5,2'-[s]indacene-6',5''-[1,3]dioxane]
  参考文献：
  名称：

  Building Blocks for Oligospiroketal (OSK) Rods and Evaluation of Their Influence on Rod Rigidity

  摘要：

  We report on the synthesis of three new sleeves and their incorporation in OSK rods. The structures of these sleeves are based on neo-inositol, terephthalaldehyde diacetals, and indacene. To quantify the influence of the sleeves on rod rigidity, we applied the worm-like chain (WLC) model on the new rods and found that this approach is rather disappointing. As the chief cause of this result, we assume that the rigidity of typical molecular rods largely exceeds the rigidity of polymers, which were successfully described by the WLC model. Alternatively, we suggest quantifying the rigidity of molecular rods by fitting an empirical function on the end-to-end distance distribution curve obtained by MD simulations. After checking various function types, the Levy-Martin function proved to be most suitable for this purpose. On the basis of this function, we defined the Levy-Martin parameter and suggest using this parameter for the characterization of the rigidity of molecular rods.

  DOI：

  10.1021/jo300266b
• 作为产物：
  描述：

  1,4-二-N-丁基苯 在 哌啶 、 正丁基锂 、 palladium 10% on activated carbon 、 水 、 氢气 、 溴 、 碘 、 对甲苯磺酸 、 三氟乙酸 作用下， 以 四氢呋喃 、 吡啶 、 hexanes 、 乙醇 、 溶剂黄146 、 甲苯 为溶剂， -60.0~60.0 ℃ 、6.0 MPa 条件下， 反应 104.75h， 生成 3,3'-(2,5-dibutylbenzene-1,4-diyl)dipropanoic acid
  参考文献：
  名称：

  Building Blocks for Oligospiroketal (OSK) Rods and Evaluation of Their Influence on Rod Rigidity

  摘要：

  We report on the synthesis of three new sleeves and their incorporation in OSK rods. The structures of these sleeves are based on neo-inositol, terephthalaldehyde diacetals, and indacene. To quantify the influence of the sleeves on rod rigidity, we applied the worm-like chain (WLC) model on the new rods and found that this approach is rather disappointing. As the chief cause of this result, we assume that the rigidity of typical molecular rods largely exceeds the rigidity of polymers, which were successfully described by the WLC model. Alternatively, we suggest quantifying the rigidity of molecular rods by fitting an empirical function on the end-to-end distance distribution curve obtained by MD simulations. After checking various function types, the Levy-Martin function proved to be most suitable for this purpose. On the basis of this function, we defined the Levy-Martin parameter and suggest using this parameter for the characterization of the rigidity of molecular rods.

  DOI：

  10.1021/jo300266b

文献信息

• ORGANIC FILM TRANSISTOR, ORGANIC SEMICONDUCTOR FILM, ORGANIC SEMICONDUCTOR MATERIAL AND APPLICATION OF THESE
  申请人：FUJIFILM Corporation

  公开号：US20160126459A1

  公开（公告）日：2016-05-05

  An organic film transistor containing a compound, which is composed of n repeating units represented by Formula (1-1), (1-2), or (101), in a semiconductor active layer is an organic film transistor using a compound that results in high carrier mobility when being used in the semiconductor active layer of the organic film transistor and exhibits high solubility in an organic solvent. (Each of R 1 and R 2 represents a hydrogen atom or a substituent; each of Ar 1 and Ar 2 independently represents a heteroarylene group or an arylene group; V 1 represents a divalent linking group; m represents an integer of 0 to 6; cy represents a naphthalene ring or an anthracene ring; each of R 3 and R 4 represents a hydrogen atom or a substituent; each of Ar 3 and Ar 4 represents a heterocyclic aromatic ring or an aromatic ring; V 2 represents a divalent linking group; p represents an integer of 0 to 6; n represents an integer of equal to or greater than 2; A is a divalent linking group represented by Formula (101′); each of R A1 to R A6 represents a hydrogen atom, a substituent, or a direct bond with Ar 101 or Ar 102 in Formula (101); and among the groups represented by R A1 to R A6 , two different groups are direct bonds with Ar 101 and Ar 102 in Formula (101) respectively.)
• US9653686B2
  申请人：——

  公开号：US9653686B2

  公开（公告）日：2017-05-16
• Building Blocks for Oligospiroketal (OSK) Rods and Evaluation of Their Influence on Rod Rigidity
  作者：Pablo Wessig、Kristian Möllnitz

  DOI：10.1021/jo300266b

  日期：2012.4.20

  We report on the synthesis of three new sleeves and their incorporation in OSK rods. The structures of these sleeves are based on neo-inositol, terephthalaldehyde diacetals, and indacene. To quantify the influence of the sleeves on rod rigidity, we applied the worm-like chain (WLC) model on the new rods and found that this approach is rather disappointing. As the chief cause of this result, we assume that the rigidity of typical molecular rods largely exceeds the rigidity of polymers, which were successfully described by the WLC model. Alternatively, we suggest quantifying the rigidity of molecular rods by fitting an empirical function on the end-to-end distance distribution curve obtained by MD simulations. After checking various function types, the Levy-Martin function proved to be most suitable for this purpose. On the basis of this function, we defined the Levy-Martin parameter and suggest using this parameter for the characterization of the rigidity of molecular rods.