2,4-Dioxo-3-pentyl 4-(n-decyloxy)benzoate | 163929-94-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,4-Dioxo-3-pentyl 4-(n-decyloxy)benzoate
• 英文别名: 2,4-dioxo-3-pentyl 4-decanyloxybenzoate；2,4-Dioxopentan-3-yl 4-decoxybenzoate
• CAS: 163929-94-0
• 化学式: C₂₂H₃₂O₅
• 分子量: 376.493
• InChiKey: ZMSANYZDTBGPGC-UHFFFAOYSA-N

物化性质

• 沸点：
  512.1±45.0 °C(Predicted)
• 密度：
  1.044±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  27
• 可旋转键数：
  15
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,4-Dioxo-3-pentyl 4-(n-decyloxy)benzoate 在 盐酸 、 盐酸羟胺 、 三乙胺 作用下， 以 乙醇 为溶剂， 以78%的产率得到3,5-Dimethyl-4-isoxazolyl 4-(n-decyloxy)benzoate
  参考文献：
  名称：

  Synthesis of 3-Substituted Pentane-2,4-Diones: Valuable Intermediates For Liquid Crystals

  摘要：

  General procedures for the synthesis of six series of 3-substituted pentane-2,4-diones are described. The diones mere used as intermediates in the preparation of pyrazoles, isoxazoles, and coordination complexes whose mesogenic properties have been studied. Nematic and smectic phases have been obtained in a number of cases, and the relationship between molecular structure and mesogenic properties has been explored.

  DOI：

  10.1021/jo00115a023
• 作为产物：
  描述：

  癸醇 、 2,4-Dioxo-3-pentyl 4-hydroxybenzoate 在 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 乙醚 为溶剂， 以61%的产率得到2,4-Dioxo-3-pentyl 4-(n-decyloxy)benzoate
  参考文献：
  名称：

  Synthesis of 3-Substituted Pentane-2,4-Diones: Valuable Intermediates For Liquid Crystals

  摘要：

  General procedures for the synthesis of six series of 3-substituted pentane-2,4-diones are described. The diones mere used as intermediates in the preparation of pyrazoles, isoxazoles, and coordination complexes whose mesogenic properties have been studied. Nematic and smectic phases have been obtained in a number of cases, and the relationship between molecular structure and mesogenic properties has been explored.

  DOI：

  10.1021/jo00115a023

文献信息

• Rhodium(triphenylphosphine)carbonyl-2,4-dioxo-3-pentyl-4-decanyloxybenzoate: synthesis, electrochemistry and oxidative addition kinetics
  作者：Nomampondomise F. Stuurman、Blenerhassitt E. Buitendach、Linette Twigge、Pieter J. Swarts、Jeanet Conradie

  DOI：10.1039/c7nj05039a

  日期：——

  and oxidative addition kinetics are presented for a new [Rh(β-diketonato)(CO)(PPh3)] complex (2), of rhodium metal complexed with a β-diketonato ligand, β-L1 = (CH3COC(C10H21OC6H4COO)COCH3)−, containing a long and sterically large chain (Rα = C10H21OC6H4COO) substituted at the α position. This rhodium triphenylphosphine complex (2), [Rh(β-L1)(CO)(PPh3)], was subsequently converted from a rhodium(I)

  介绍了一种新的[Rh（β-diketonato）（CO）（PPh 3）]络合物（2）的合成，电化学和氧化加成动力学，该络合物是与β-二酮基配体络合的铑金属，β-L1=（CH 3 COC（C 10 H 21 OC 6 H 4 COO）COCH 3）-，在α位含有长且大的长链（Rα = C 10 H 21 OC 6 H 4 COO）。随后将三苯基膦膦络合物（2）[Rh（β-L1）（CO）（PPh 3）]从铑（通过化学和电化学氧化将I）转变成铑（III）配合物。通过氧化加成反应[Rh（β-L1）（CO）（PPh 3）] + CH 3 I获得的从Rh I到Rh III的化学转化动力学表明，该反应在两个反应步骤中进行，其中Rh III-烷基为主要反应产物。β-二酮基配体的α位上的空间大而长的链（Rα = C 10 H 21 OC 6 H 4 COO）根本不影响第二级反应速率常数（k 1）所述的第一氧