ethyl 4-butyryl-3,5-cyclohexanedionecarboxylate | 88805-38-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ethyl 4-butyryl-3,5-cyclohexanedionecarboxylate
• 英文别名: 3,5-dioxo-4-butyrylcyclohexanecarboxylic acid ethyl ester；3,5-Dioxo-4-butyryl-cyclohexane carboxylic acid ethyl ester；ethyl 4-butanoyl-3,5-dioxocyclohexane-1-carboxylate
• CAS: 88805-38-3
• 化学式: C₁₃H₁₈O₅
• 分子量: 254.283
• InChiKey: LWSVUGOZZQOXPY-UHFFFAOYSA-N

物化性质

• 熔点：
  34-35 °C
• 沸点：
  399.7±42.0 °C(Predicted)
• 密度：
  1.167±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  77.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3,5-二氧代环己烷羧酸乙酯 、 丁酰氯 生成 ethyl 4-butyryl-3,5-cyclohexanedionecarboxylate
  参考文献：
  名称：

  MOTOJIMA, KENJI;MIYAZAWA, TAKESHIGE;TOYOKAWA, YASUFUMI;MATSUZAWA, MASAFUM+

  摘要：

  DOI：

文献信息

• New cyclohexane derivatives having plant-growth regulating activities, and uses of these derivatives
  申请人：KUMIAI CHEMICAL INDUSTRY CO., LTD.

  公开号：EP0123001A1

  公开（公告）日：1984-10-31

  As new compound is provided a cyclohexane derivative of the formula wherein R represents a hydrogen atom or an alkyl group, an alkylthioalkyl group or an unsubstituted or substituted phenyl group; and R' represents an alkyl group, an unsubstituted or substituted benzyl group, a phenethyl group, a phenoxymethyl group, a 2-thienylmethyl group, an alkoxymethyl group or an alkylthiomethyl group, or a salt of said cyclohexane compound. This cyclohexane compound exhibits useful plant-growth regulating effects on crop-plants and also non-crop plants such as lawn and may be prepared by cyclization of an acetonylsuccinic acid dialkyl ester, followed by reaction with an organic acid chloride and by intermolecular rearrangement.

  作为新化合物，提供了一种环己烷衍生物，其式为 其中 R 代表氢原子或烷基、烷硫基或未取代或取代的苯基；R'代表烷基、未取代或取代的苄基、苯乙基、苯氧甲基、2-噻吩甲基、烷氧甲基或烷硫甲基，或所述环己烷化合物的盐。 这种环己烷化合物对农作物和非农作物（如草坪）的生长具有有效的调节作用，可以通过乙酰丁二酸二烷基酯环化，然后与有机酸氯化物反应，再通过分子间重排来制备。
• Process for the preparation of 3,5-dioxo cyclohexane carboxylic acid derivatives
  申请人：KUMIAI CHEMICAL INDUSTRY CO., LTD.

  公开号：EP0306996A2

  公开（公告）日：1989-03-15

  A process for the preparation of a cyclohexane compound of the formula I. wherein R represents a hydrogen atom or an alkyl group, an alkylthioalkyl group or an unsubstituted or substituted phenyl group; and R¹ represents an alkyl group, an unsubstituted or substituted benzyl group, a phenethyl group, a phenoxymethyl group, a 2-thienylmethyl group, an alkoxymethyl group or an alkylthiomethyl group; or a salt of said cyclohexane compound (I), which comprises the consecutive steps of cyclizing an acetonylsuccinic acid di-alkyl ester by reaction with a basic reagent ; reacting the resulting compound with an acyl chloride R¹-CO-Cl ; subjecting the resulting compound to a rearrangement reaction in the presence of a catalyst so as to obtain a compound of formula I ; and optionally converting said compound I into a salt thereof. Said process can be carried out in a single reaction vessel without isolation and purification of the intermediate compounds.

  一种制备式 I 的环己烷化合物的工艺。 其中 R 代表氢原子或烷基、烷硫基或未取代或取代的苯基；R¹ 代表烷基、未取代或取代的苄基、苯乙基、苯氧甲基、2-噻吩甲基、烷氧甲基或烷硫甲基；或所述环己烷化合物 (I) 的盐，包括以下连续步骤：通过与碱性试剂反应使乙酰丁二酸二烷基酯环化；使所得化合物与酰基氯 R¹-CO-Cl 反应；使所得化合物在催化剂存在下进行重排反应，以获得式 I 化合物；以及将所述化合物 I 转化为其盐。上述过程可在单个反应容器中进行，无需分离和纯化中间化合物。
• Method for inhibiting differentiation and formation of coniferophyta male flower by treatment with prohexadione compounds
  申请人：Homma Tamaki

  公开号：US20050119131A1

  公开（公告）日：2005-06-02

  The present invention provides a method and composition for inhibiting the formation of Coniferophyta pollen, which has an excellent effect of inhibiting the formation of male Coniferophyta flowers without substantially inhibiting the elongation growth of the Coniferophyta trees. Prohexadione compounds are used as the active ingredients. The prohexadione compounds are, for example, as follows: formula (I).

  本发明提供了一种抑制松柏类花粉形成的方法和组合物，它在抑制松柏类雄花形成方面效果极佳，且不会对松柏类树木的伸长生长造成实质性抑制。活性成分使用的是原己二酮化合物。例如，原己二酮化合物如下：式（I）。
• Cyclohexandion-carbonsäurederivate mit herbizider und das Pflanzenwachstum regulierender Wirkung
  申请人：CIBA-GEIGY AG

  公开号：EP0126713B1

  公开（公告）日：1989-01-18
• METHOD FOR INHIBITING DIFFERENTIATION AND FORMATION OF CONIFEROPHYTA MALE FLOWER BY TREATMENT WITH PROHEXADIONE COMPOUNDS
  申请人：Syngenta Participations AG

  公开号：EP1513401B1

  公开（公告）日：2011-05-11