3-Chloro-2,2-dimethyl-but-3-enoic acid ethyl ester | 97987-62-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 3-Chloro-2,2-dimethyl-but-3-enoic acid ethyl ester
• 英文别名: Ethyl 3-chloro-2,2-dimethylbut-3-enoate；ethyl 3-chloro-2,2-dimethylbut-3-enoate
• CAS: 97987-62-7
• 化学式: C₈H₁₃ClO₂
• 分子量: 176.643
• InChiKey: UZOMWRNSIOTCEM-UHFFFAOYSA-N

物化性质

• 沸点：
  205.2±23.0 °C(Predicted)
• 密度：
  1.036±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-Chloro-2,2-dimethyl-but-3-enoic acid ethyl ester 在 sodium hydroxide 作用下， 生成 3-氯-2,2-二甲基-3-丁酸
  参考文献：
  名称：

  Acid−Amide Intermolecular Hydrogen Bonding

  摘要：

  A 2,2-dimethylbutynoic acid with 7 pyridone terminus (1) acts as its self-complement in molecular recognition to form nn intermolecularly hydrogen-banded dimer with hydrogen bonding between the amide and carboxylic acid group. The dimer is found in crystals of 1 by X-ray diffraction, chloroform solution by H-1-NMR experiments and Vapor pressure osmometry, and in the gas phase by FAB-MS.

  DOI：

  10.1021/ja963416e
• 作为产物：
  描述：

  2,2-二甲基-3-氧代丁酸乙酯 在 五氯化磷 作用下， 生成 3-Chloro-2,2-dimethyl-but-3-enoic acid ethyl ester
  参考文献：
  名称：

  Acid−Amide Intermolecular Hydrogen Bonding

  摘要：

  A 2,2-dimethylbutynoic acid with 7 pyridone terminus (1) acts as its self-complement in molecular recognition to form nn intermolecularly hydrogen-banded dimer with hydrogen bonding between the amide and carboxylic acid group. The dimer is found in crystals of 1 by X-ray diffraction, chloroform solution by H-1-NMR experiments and Vapor pressure osmometry, and in the gas phase by FAB-MS.

  DOI：

  10.1021/ja963416e

文献信息

• Thiadiazole herbicides
  申请人：SHELL INTERNATIONALE RESEARCH MAATSCHAPPIJ B.V.

  公开号：EP0136754A1

  公开（公告）日：1985-04-10

  Herbicidally active compounds of the formula 1:- wherein R, R1 and R2 represent hydrogen or alkyl, R3, R4, R5 and RB represent hydrogen, hydroxyl or oxo (subject to certain constraints), and R7 represents alkyl, alkoxy or cycloalkyl; the preparation of such compounds and their use as herbicides and in herbicidal compositions.

  式 1 的具有除草活性的化合物 其中R、R1和R2代表氢或烷基，R3、R4、R5和RB代表氢、羟基或氧代（受某些限制），R7代表烷基、烷氧基或环烷基；这类化合物的制备及其作为除草剂和在除草组合物中的使用。
• Acid−Amide Intermolecular Hydrogen Bonding
  作者：Paul L. Wash、Emily Maverick、John Chiefari、David A. Lightner

  DOI：10.1021/ja963416e

  日期：1997.4.1

  A 2,2-dimethylbutynoic acid with 7 pyridone terminus (1) acts as its self-complement in molecular recognition to form nn intermolecularly hydrogen-banded dimer with hydrogen bonding between the amide and carboxylic acid group. The dimer is found in crystals of 1 by X-ray diffraction, chloroform solution by H-1-NMR experiments and Vapor pressure osmometry, and in the gas phase by FAB-MS.