4-hydroxy-4-methyl-2-pentanonoxime | 17918-67-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4-hydroxy-4-methyl-2-pentanonoxime
• 英文别名: 2-methyl-2-hydroxy-4-pentanone oxime；4-hydroxy-4-methylpentan-2-one oxime；4-Hydroxy-4-methyl-pentan-2-on-oxim；2-Methyl-pentanol-(2)-oxim-(4)；4-Hydroxy-4-methyl-pentan-2-one oxime；4-hydroxyimino-2-methylpentan-2-ol
• CAS: 17918-67-1
• 化学式: C₆H₁₃NO₂
• mdl: MFCD27946316
• 分子量: 131.175
• InChiKey: RIGUXCDLUKALKD-UHFFFAOYSA-N

物化性质

• 熔点：
  51-52 °C
• 沸点：
  114 °C(Press: 3 Torr)
• 密度：
  1.00±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  52.8
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-hydroxy-4-methyl-2-pentanonoxime 在 sodium amalgam 、 溶剂黄146 作用下， 生成 4-氨基-2-甲基戊烷-2-醇
  参考文献：
  名称：

  Kohn; Lindauer, Monatshefte fur Chemie, 1902, vol. 23, p. 762

  摘要：

  DOI：
• 作为产物：
  描述：

  二丙酮醇 在 羟胺 作用下， 生成 4-hydroxy-4-methyl-2-pentanonoxime
  参考文献：
  名称：

  Kohn; Lindauer, Monatshefte fur Chemie, 1902, vol. 23, p. 762

  摘要：

  DOI：

文献信息

• Nitrones and oximes of bifunctional carbonyl compounds and their reaction products with diarylborinic acids. Crystal and molecular structure of examples of five-, six-, and seven-membered boron chelates
  作者：Wolfgang Kliegel、Gottfried Lubkowitz、Jens O Pokriefke、Steven J Rettig、James Trotter

  DOI：10.1139/v00-137

  日期：2000.10.1

  Synthesis has been carried out of diarylboron chelates of 2- and 3-hydroxynitrones, of 2- and 3-hydroxyoximes, and of 2-carboxynitrones and a 2-carboxyoxime. The structures have been determined from spectroscopic data and from X-ray analyses of 5d, 9a, 11b, and 19. Crystals (at 180 K) of 5d are monoclinic, a = 10.543(2), b = 19.085(4), c = 10.2667(3) Å, β = 90.4978(7)°, Z = 4, space group P2₁/c; those of 9a are orthorhombic, a = 10.9913(5), b = 14.9329(7), c = 10.2460(13) Å, Z = 4, space group P2₁2₁2₁; those of 11b are monoclinic, a = 11.227(2), b = 9.967(2), c = 17.0537(4) Å, β = 105.4179(5)°, Z = 4, space group P2₁/n; those of 19 are monoclinic, a = 11.1847(15), b = 13.715(3), c = 11.5559(5) Å, β = 104.8730(10)°, Z = 4, space group P2₁/n. The structures were solved by direct methods and refined by full-matrix least-squares procedures to R(F, I [Formula: see text] 3σ(I)) = 0.049, 0.047, 0.042, and 0.047, respectively, for CCD data for 5d, 9a, 11b, and 19. The four molecules contain five-, seven-, six-, and five-membered rings, respectively, with O-B-N groups in the 5d, 11b, and 19, and O-B-O in 9a; the rings exhibit various deviations from planarity, particularly the seven-membered ring.Key words: diarylboron chelates, hydroxyoximes, hydroxynitrones, carboxyoximes, carboxynitrones, organoboron compounds, crystal structure.

  已合成2-和3-羟基亚硝基酮的二芳基硼螯合物，2-和3-羟基肟的二芳基硼螯合物，以及2-羧基亚硝基酮和2-羧基肟。这些结构是通过光谱数据和对5d、9a、11b和19的X射线分析确定的。5d的晶体（在180K）为单斜晶系，a = 10.543(2) Å，b = 19.085(4) Å，c = 10.2667(3) Å，β = 90.4978(7)°，Z = 4，空间群P21/c；9a的晶体为正交晶系，a = 10.9913(5) Å，b = 14.9329(7) Å，c = 10.2460(13) Å，Z = 4，空间群P212121；11b的晶体为单斜晶系，a = 11.227(2) Å，b = 9.967(2) Å，c = 17.0537(4) Å，β = 105.4179(5)°，Z = 4，空间群P21/n；19的晶体为单斜晶系，a = 11.1847(15) Å，b = 13.715(3) Å，c = 11.5559(5) Å，β = 104.8730(10)°，Z = 4，空间群P21/n。这些结构是通过直接方法解决的，并通过全矩阵最小二乘法进行了精细化处理，对于5d、9a、11b和19的CCD数据，分别为R(F, I [Formula: see text] 3σ(I)) = 0.049、0.047、0.042和0.047。这四种分子分别包含五、七、六和五元环，其中5d、11b和19含有O-B-N基团，9a含有O-B-O基团；这些环体现出各种与平面性的偏差，特别是七元环。关键词：二芳基硼螯合物、羟基肟、羟基亚硝基酮、羧基肟、羧基亚硝基酮、有机硼化合物、晶体结构。
• 6-Substituted pyrido-pyrimidines
  申请人：——

  公开号：US20030171584A1

  公开（公告）日：2003-09-11

  The present invention provides compounds of the Formula I and II: 1 wherein R 1 , R 3 , W, Z, X 1 , X 2 , Ar 1 , R 8 and R 9 are as defined herein, and methods and intermediates for their preparation and uses thereof.

  本发明提供了式I和式II的化合物：1其中R1、R3、W、Z、X1、X2、Ar1、R8和R9如本文所定义，并提供其制备方法和中间体以及它们的用途。
• 6-substituted pyrido-pyrimidines
  申请人：Roche Palo Alto LLC

  公开号：US07169794B2

  公开（公告）日：2007-01-30

  The present invention provides compounds of the Formula I and II: wherein R1, R3, W, Z, X1, X2, Ar1, R8 and R9 are as defined herein, and methods and intermediates for their preparation and uses thereof.

  本发明提供了式I和式II的化合物：其中R1，R3，W，Z，X1，X2，Ar1，R8和R9如本文所定义，并提供了它们的制备方法和中间体，以及它们的用途。
• Reversible pH-dependent cyclization of hydroxy-substituted gem-chloronitroso compounds to isoxazoline N-oxides and 5,6-dihydro-4H-1,2-oxazine N-oxides
  作者：R. S. Malykhin、A. Yu. Sukhorukov

  DOI：10.1007/s11172-024-4247-1

  日期：2024.5

  Cyclization of hydroxy-substituted gem-chloronitroso compounds under the action of bases affords cyclic nitronates, namely, isoxazoline N-oxides and 5,6-dihydro-4H-1,2-oxazine N-oxides. The process is reversible, viz., the chloronitroso compounds are regenerated upon the action of hydrogen chloride on the cyclization products. A method for the synthesis of cyclic nitronates from aldols using the title

  羟基取代的偕氯亚硝基化合物在碱的作用下环化得到环状硝基化合物，即异恶唑啉N-氧化物和5,6-二氢-4H-1,2-恶嗪N-氧化物。该过程是可逆的，即环化产物在氯化氢作用下再生氯亚硝基化合物。开发了一种使用标题反应从羟醛合成环状硝基化合物的方法。利用紫外-可见光和红外监测以及量子化学计算结果研究了环化机理并确定了该过程的动力学参数。
• Trofimov, B. A.; Oleinikova, E. B.; Sigalov, M. V., Journal of Organic Chemistry USSR (English Translation), 1980, vol. 16, p. 366 - 370
  作者：Trofimov, B. A.、Oleinikova, E. B.、Sigalov, M. V.、Skvortsov, Yu. M.、Mikhaleva, A. I.

  DOI：——

  日期：——