3-hydroxy-hexanedial

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-hydroxy-hexanedial
• 英文别名: g-Hydroxyadipaldehyde；3-hydroxyhexanedial
• 化学式: C₆H₁₀O₃
• 分子量: 130.144
• InChiKey: GATFIJYWERJMGU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.2
• 重原子数：
  9
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  环己烷 在 亚硝酸甲酯 、 氧气 作用下， 24.9 ℃ 、98.66 kPa 条件下， 生成 己二醛 、 环己基硝酸酯 、 环己酮 、 3-hydroxy-hexanedial 、 6-(nitrooxy)-hexanal
  参考文献：
  名称：

  Products of the Gas-Phase Reaction of OH Radicals with Cyclohexane:  Reactions of the Cyclohexoxy Radical

  摘要：

  Products of the gas-phase reactions of OH radicals with cyclohexane and cyclohexane-d(12) in the presence of NO have been investigated using gas chromatography with flame ionization detection, combined gas chromatography-mass spectrometry, and in situ direct air-sampling atmospheric pressure ionization tandem mass spectrometry (API-MS). Cyclohexanone and cyclohexyl nitrate (and their deuterated analogues) were identified and quantified, with formation yields of cyclohexanone and cyclohexyl nitrate from the cyclohexane reaction of 0.321 +/- 0.035 and 0.165 +/- 0.021, respectively, and with cyclohexanone-d(10) and cyclohexyl nitrate d(11) formation yields from the cyclohexane-d(12) reaction of 0.156 +/- 0.017 and 0.210 +/- 0.025, respectively. The remaining products must arise from the decomposition and/or isomerization reactions of the intermediate cyclohexoxy radical. API-MS analyses of the cyclohexane and cyclohexane-d(12) reactions showed the formation of cyclohexanone and cyclohexyl nitrate (and their deuterated analogues), together with ion peaks attributed to HC(O)CH2CH2CH2CH2CH2ONO2 (formed from NO addition to the HC(O)CH2CH2CH2CH2CH2OO. radical formed after decomposition of the cyclohexoxy radical) and HC(O)CH2CH(OH)CH2CH2CHO (formed after isomerization of the HC(O)CH2CH2CH2CH2CH2O. radical). No evidence for isomerization of the cyclohexoxy radical was obtained from the API-MS analyses. The reactions of the cyclohexoxy radical are discussed and the data extended to the reactions of the cyclopentoxy and cycloheptoxy radicals formed from cyclopentane and cycloheptane.

  DOI：

  10.1021/jp971869f

文献信息

• Carbostyril derivatives
  申请人：OTSUKA PHARMACEUTICAL CO., LTD.

  公开号：EP0382185A2

  公开（公告）日：1990-08-16

  Novel carbostyril derivatives of the formula: wherein R1 is H, N02, alkoxy, alkoxycarbonyl, alkyl, halogen, optionally substituted amino, OH, CN, COOH, alkanoyloxy, hydrazinocarbonyl; q is 1 to 3, and R is a group of the formula: [wherein R2 is H, alkoxycarbonyl, optionally substituted phenoxycarbonyl, phenylalkenyl-CO-, optionally substituted phenylalkanoyl, alkanoyl, alkenyl-CO-, optionally substituted phenyl-S02-, -CONR8R9, optionally substituted heterocyclic group-CO-, naphthyl-CO-, thienylalkanoyl, tricyclo[3.3.1.1]alkanoyl, (R13 is OH, optionally substituted alkoxy, -NR32R33, -O-A-(E)ℓ-NR4R5, -(B)ℓ-NR6R7, etc.), n is 1 or 2, m is 0 or 1 to 3, R3 is alkyl, R10 is -(CO)ℓ-NR11R12], and the bond between 3- and 4-position of carbostyril nucleus is single or double bond, which have excellent vasopressin antagonistic activities and are useful as vasodilator, hypotensive agent, water diuretics, platelet agglutination inhibitor, and a vasopressin antagonistic composition containing the compound as the active ingredient.

  式中的新型碳四吡啶衍生物： 其中 R1 是 H、N02、烷氧基、烷氧羰基、烷基、卤素、任选取代的氨基、OH、CN、COOH、烷酰氧基、肼基；q 是 1 至 3，R 是式中的基团： [其中 R2 是 H、烷氧基羰基、任选取代的苯氧基羰基、苯基烯基-CO-、任选取代的苯基烷酰基、烷酰基、烯基-CO-、任选取代的苯基-S02-、-CONR8R9、任选取代的杂环基团-CO-、萘基-CO-、噻吩基烷酰基、三环[3.3.1.1]烷酰基、 (R13 为 OH、任选取代的烷氧基、-NR32R33、-O-A-(E)ℓ-NR4R5、-(B)ℓ-NR6R7 等）、 n 为 1 或 2，m 为 0 或 1 至 3，R3 为烷基，R10 为-(CO)ℓ-NR11R12]，碳四吡啶核的 3 位和 4 位之间的键为单键或双键、 这些化合物具有优异的血管加压素拮抗活性，可用作血管扩张剂、降血压剂、利尿剂、血小板凝集抑制剂，以及含有该化合物作为活性成分的血管加压素拮抗组合物。
• Mannich base oil additives
  申请人：MOBIL OIL CORPORATION

  公开号：EP0182940B1

  公开（公告）日：1990-04-11
• RECOMBINANT MICROORGANISMS WITH 1,3-BUTANEDIOL-PRODUCING FUNCTION AND USES THEREOF
  申请人：Okabayashi Tomohito

  公开号：US20120276606A1

  公开（公告）日：2012-11-01

  An objective of the present invention is to provide recombinant microorganisms efficiently producing optically active 1,3-butanediol, which is useful as a material for synthesizing pharmaceuticals and such, and provide methods for efficiently producing optically active 1,3-butanediol using the recombinant microorganisms. As a result of dedicated research for achieving the above objective, the present inventors succeeded in producing recombinant microorganisms in which the activity of an enzyme catalyzing the reduction reaction represented by Formula 1 is enhanced and which produce a diol compound represented by Formula 2. (wherein R represents a C 1-3 alkyl group or hydrogen) (wherein R represents a C 1-3 alkyl group or hydrogen)
• <b>Products of the Gas-Phase Reaction of OH </b><b>Radicals with Cyclohexane:  Reactions of the </b><b>Cyclohexoxy Radical</b>
  作者：Sara M. Aschmann、Andrew A. Chew、Janet Arey、Roger Atkinson

  DOI：10.1021/jp971869f

  日期：1997.10.1

  Products of the gas-phase reactions of OH radicals with cyclohexane and cyclohexane-d(12) in the presence of NO have been investigated using gas chromatography with flame ionization detection, combined gas chromatography-mass spectrometry, and in situ direct air-sampling atmospheric pressure ionization tandem mass spectrometry (API-MS). Cyclohexanone and cyclohexyl nitrate (and their deuterated analogues) were identified and quantified, with formation yields of cyclohexanone and cyclohexyl nitrate from the cyclohexane reaction of 0.321 +/- 0.035 and 0.165 +/- 0.021, respectively, and with cyclohexanone-d(10) and cyclohexyl nitrate d(11) formation yields from the cyclohexane-d(12) reaction of 0.156 +/- 0.017 and 0.210 +/- 0.025, respectively. The remaining products must arise from the decomposition and/or isomerization reactions of the intermediate cyclohexoxy radical. API-MS analyses of the cyclohexane and cyclohexane-d(12) reactions showed the formation of cyclohexanone and cyclohexyl nitrate (and their deuterated analogues), together with ion peaks attributed to HC(O)CH2CH2CH2CH2CH2ONO2 (formed from NO addition to the HC(O)CH2CH2CH2CH2CH2OO. radical formed after decomposition of the cyclohexoxy radical) and HC(O)CH2CH(OH)CH2CH2CHO (formed after isomerization of the HC(O)CH2CH2CH2CH2CH2O. radical). No evidence for isomerization of the cyclohexoxy radical was obtained from the API-MS analyses. The reactions of the cyclohexoxy radical are discussed and the data extended to the reactions of the cyclopentoxy and cycloheptoxy radicals formed from cyclopentane and cycloheptane.