2-isopropyl-2-methyl-3-oxobuttersaeure-aethylester | 78641-00-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 2-isopropyl-2-methyl-3-oxobuttersaeure-aethylester
• 英文别名: 2-Isopropyl-2-methyl-3-oxobutansaeure-ethylester；ethyl (methyl)isopropylacetoacetate；2-isopropyl-2-methyl-acetoacetic acid ethyl ester；2-Isopropyl-2-methyl-acetessigsaeure-aethylester；Butanoic acid, 2-methyl-2-(1-methylethyl)-3-oxo-, ethyl ester；ethyl 2-acetyl-2,3-dimethylbutanoate
• CAS: 78641-00-6
• 化学式: C₁₀H₁₈O₃
• 分子量: 186.251
• InChiKey: JMGRTUBFLNHGKS-UHFFFAOYSA-N

物化性质

• 沸点：
  65 °C(Press: 11 Torr)
• 密度：
  0.956±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-isopropyl-2-methyl-3-oxobuttersaeure-aethylester 在 盐酸 作用下， 生成 3,4-dimethyl-2-pentanone
  参考文献：
  名称：

  Charge-Reversal mass spectra of enolate ions of some open-chain and cyclic ketones for structure identification

  摘要：

  AbstractThe charge‐reversal (CR) mass spectra of the enolate ions of heptanal and ten isomeric heptanones, of cyclohexanone, of cycloheptanone, of isomeric methylcyclohexanones, of isomeric ethylcyclohexanones and of the iso meric monoterpene ketones camphor, fenchone, pulegone and thujone were obtained by deprotonation using OH− under chemical ionization conditions followed by collision of the [M − H] − ions with helium in the second field‐free region of a VG ZAB 2F mass spectrometer. The CR mass spectra were evaluated by similarity index (SI) values. Characteristic of the CR mass spectra of the open‐chain enolates are fragment ions formed by α‐cleavage. However, the CR mass spectra are dominated by peaks of small hydrocarbon ions, particularly in the case of cyclic and bicyclic enolates. The CR mass spectra of enolates of linear heptanones differing in the position of the carbonyl group can be easily correlated with the structure of the parent ketone. The CR mass spectra of enolates of isomeric heptan‐2‐ones differing only in the degree of branching of the alkyl group are similar, but can be distinguished by the SI values. The CR mass spectra of the enolates of the isomeric cyclic and bicyclic ketones studied are more or less identical and cannot be used for structural assignment.

  DOI：

  10.1002/oms.1210250903
• 作为产物：
  描述：

  ethyl 2-acetyl-2,3-dimethyl-3-nitrobutanoate 在 sodium hydrogen telluride 作用下， 以 乙醇 为溶剂， 反应 0.25h， 以96%的产率得到2-isopropyl-2-methyl-3-oxobuttersaeure-aethylester
  参考文献：
  名称：

  氢与碲氢化钠轻松置换叔硝基

  摘要：

  碲化氢钠是一种用氢取代一类叔硝基的有用试剂。

  DOI：

  10.1246/bcsj.58.1067

文献信息

• Notiz über die Bestimmung der absoluten Konfiguration von (+)-2-Hydroxy-2, 3-dimethylbuttersäure
  作者：Hansjürg Wetter

  DOI：10.1002/hlca.19810640315

  日期：1981.4.29

  Note on the Determination of the Absolute Configuration of (+)-2-Hydroxy-2, 3-dimethylbutyric Acid

  关于（+）-2-羟基-2，3-二甲基丁酸绝对构型测定的注意事项
• Palladium-assisted alkylation of olefins
  作者：Louis S. Hegedus、Robert E. Williams、Michael A. McGuire、Tamio Hayashi

  DOI：10.1021/ja00535a026

  日期：1980.7
• Charge-Reversal mass spectra of enolate ions of some open-chain and cyclic ketones for structure identification
  作者：Thomas Sürig、Hans-Friedrich Grützmacher

  DOI：10.1002/oms.1210250903

  日期：1990.9

  AbstractThe charge‐reversal (CR) mass spectra of the enolate ions of heptanal and ten isomeric heptanones, of cyclohexanone, of cycloheptanone, of isomeric methylcyclohexanones, of isomeric ethylcyclohexanones and of the iso meric monoterpene ketones camphor, fenchone, pulegone and thujone were obtained by deprotonation using OH− under chemical ionization conditions followed by collision of the [M − H] − ions with helium in the second field‐free region of a VG ZAB 2F mass spectrometer. The CR mass spectra were evaluated by similarity index (SI) values. Characteristic of the CR mass spectra of the open‐chain enolates are fragment ions formed by α‐cleavage. However, the CR mass spectra are dominated by peaks of small hydrocarbon ions, particularly in the case of cyclic and bicyclic enolates. The CR mass spectra of enolates of linear heptanones differing in the position of the carbonyl group can be easily correlated with the structure of the parent ketone. The CR mass spectra of enolates of isomeric heptan‐2‐ones differing only in the degree of branching of the alkyl group are similar, but can be distinguished by the SI values. The CR mass spectra of the enolates of the isomeric cyclic and bicyclic ketones studied are more or less identical and cannot be used for structural assignment.
• Condensations. XIX. The Alkylation of β-Keto Esters with Alcohols and Ethers in the Presence of Boron Trifluoride^1,2
  作者：Joe T. Adams、B. Abramovitch、Charles R. Hauser

  DOI：10.1021/ja01244a016

  日期：1943.4
• van Romburgh, Recueil des Travaux Chimiques des Pays-Bas, 1886, vol. 5, p. 236
  作者：van Romburgh

  DOI：——

  日期：——