3-羟基-2-甲基戊酸 | 28892-73-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 3-羟基-2-甲基戊酸
• 中文别名: N-[1-[[1-[[2-[[1-[[1-[[2-[[2-[[3-[(2-二甲氨基-1-甲基-乙基)氨基]-3-羰基-丙基]氨基]-1,1-二甲基-2-羰基-乙基]氨基]-1,1-二甲基-2-羰基-乙基]氨基甲酰]-3-甲基-丁基]氨基甲酰]-3-甲基-丁基]氨基]-1,1-二甲基-2-羰基-乙基]氨基甲酰]-2-羟基-
• 英文名称: 3-hydroxy-2-methylpentanoic acid
• 英文别名: 3-hydroxy-2-methyl valeric acid；3-Hydroxy-2-methylvalerate；3-hydroxy-2-methyl-valeric acid；β-Oxy-α-methyl-n-valeriansaeure；γ-Oxy-pentan-β-carbonsaeure；3-Hydroxy-2-methyl-valeriansaeure；3-Hydroxy-2-methylvaleric acid
• CAS: 28892-73-1
• 化学式: C₆H₁₂O₃
• 分子量: 132.159
• InChiKey: NVIHALDXJWGLFD-UHFFFAOYSA-N

物化性质

• LogP：
  0.099 (est)
• 物理描述：
  Solid

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-羟基-2-甲基戊酸 在 吡啶 、 magnesium bromide ethyl etherate 、 苯磺酰氯 作用下， 以 乙醚 为溶剂， 反应 10.0h， 生成 3,5-二甲基四氢呋喃-2-酮
  参考文献：
  名称：

  Black, T. Howard; Fields, John D., Synthetic Communications, 1988, vol. 18, # 2, p. 125 - 130

  摘要：

  DOI：
• 作为产物：
  描述：

  2-甲基-3-氧代戊酸乙酯 在 sodium amalgam 、 乙醇 、 水 作用下， 生成 3-羟基-2-甲基戊酸
  参考文献：
  名称：

  Hantzsch; Wohlbrueck, Chemische Berichte, 1887, vol. 20, p. 1321

  摘要：

  DOI：

文献信息

• Partition coefficients of ketones, phenols, aliphatic and aromatic acids, and esters in n-hexane/nitromethane
  作者：Urszula Kotowska、Valery Isidorov

  DOI：10.2478/s11532-011-0060-4

  日期：2011.10.1

  in sample preparation and in countercurrent and liquid-liquid chromatographic separations. Partition coefficients are widely used in toxicology, environmental, and analytical chemistry. The K hn determination procedure for the n -hexane/nitromethane system was optimized and partition coefficients for 99 ketones, esters and trimethylsilyl derivatives of phenols, aliphatic and aromatic acids were determined

  液-液分配用于样品制备以及逆流和液-液色谱分离。分配系数被广泛用于毒理学，环境和分析化学中。该 ķ HN 用于确定过程 Ñ 正己烷/硝基甲烷体系进行了优化和分配系数为99酮，酯和酚的三甲基甲硅烷衍生物，测定脂族和芳族酸。对于130种化合物， 使用 K hn 与其他理化和结构参数之间的数学关系来预测 K hn 值 。
• Chiral C2-symmetric biphenyls, their preparation and also metal complexes in which these ligands are present and their use as catalysts in chirogenic syntheses
  申请人：Peschko Christian

  公开号：US20050250951A1

  公开（公告）日：2005-11-10

  A new class of C 2 -symmetric biaryldiphosphines comprising a fused ring system (dioxacycle) which has at least seven ring atoms and can be varied synthetically. The biaryldiphosphines can be used as ligands for preparing metal complexes useful as catalysts in organic synthesis, and the dioxacycles can be varied to optimize reaction with specific substrates.

  一种新型的C2对称的双芳基二膦化合物，包括至少七个环原子的融合环系统（二氧环），可以在合成过程中进行变化。这些双芳基二膦化合物可以用作配体，用于制备金属配合物，这些金属配合物在有机合成中作为催化剂，而二氧环可以进行变化以优化与特定底物的反应。
• Process for converting a hydroxycarboxylic acid, or salts thereof, to an unsaturated carboxylic acid and/or its esters
  申请人：Bogan, JR. Leonard Edward

  公开号：US20090076297A1

  公开（公告）日：2009-03-19

  A process for converting a salt of a hydroxycarboxylic acid to an unsaturated carboxylic acid, or esters thereof. The process involves converting an ammonium salt of a hydroxycarboxylic acid in aqueous solution to a corresponding hydroxycarboxylic acid and ammonium cation in aqueous solution; and separating the ammonium cation from the aqueous solution, leaving the hydroxycarboxylic acid in aqueous solution. The converting and separating steps may be accomplished by employing a hydrophobic acid or an acid ion exchange resin, each of which must have an acid dissociation constant, i.e., pK a , at least 0.5 less that that of the salt of the hydroxycarboxylic acid. Where a hydrophobic acid is used, it must be immiscible in water, and its salt must also be immiscible in water, and the resulting multi-phase solution comprises an aqueous phase comprising the corresponding hydroxycarboxylic acid, as well as a non-aqueous phase comprising a neutralized acid. Alternatively, where the ion exchange resin is used, the aqueous solution of the ammonium salt of a hydroxycarboxylic acid is contacted with the resin, thereby converting the salt to a hydroxycarboxylic acid and capturing the ammonium cations on the resin. In either case, the aqueous solution is treated, such as by heating, to separate and recover the hydroxycarboxylic acid. The non-aqueous phase or resin is treated to separate and recover ammonia useful for preparing additional ammonium salt of a hydroxycarboxylic acid.

  将羟基羧酸盐转化为不饱和羧酸或其酯的过程。该过程涉及将水溶液中的羟基羧酸铵盐转化为相应的水溶液中的羟基羧酸和铵阳离子；并将铵阳离子从水溶液中分离出去，留下水溶液中的羟基羧酸。转化和分离步骤可以通过使用疏水酸或酸离子交换树脂来实现，这两者必须具有酸解离常数，即pKa，至少比羟基羧酸盐的pKa小0.5。如果使用疏水酸，则必须与水不相溶，其盐也必须与水不相溶，所得的多相溶液包括含有相应羟基羧酸的水相，以及含有中和酸的非水相。或者，如果使用离子交换树脂，则将羟基羧酸铵盐的水溶液与树脂接触，从而将盐转化为羟基羧酸，并在树脂上捕获铵阳离子。在任一情况下，水溶液经过处理，如加热，以分离和回收羟基羧酸。非水相或树脂经过处理以分离和回收氨，用于制备额外的羟基羧酸铵盐。
• [EN] PROCESS FOR PREPARING 3-HYDROXYCARBOXYLIC ACIDS<br/>[FR] PROCEDE DE PREPARATION D'ACIDES 3-HYDROXYCARBOXYLIQUES
  申请人：CARGILL INC

  公开号：WO2004076398A1

  公开（公告）日：2004-09-10

  Disclosed is a process for hydrating an alpha, beta-unsaturated carboxylic acid, such as acrylic acid, in water, in the presence of a catalyst selected from carbon dioxide, a sulfur oxide, a nitrogen oxide, gaseous hydrochloric acid, an inorganic or organic base having a pKa greater than 7, to prepare a 3-hydroxycarboxylic acid such as 3-hydroxypropionic acid. Also disclosed is a process for recovering 3-hydroxypropionic acid from a solution comprising the 3-hydroxypropionic acid.

  揭示了一种在水中存在选择自二氧化碳、硫氧化物、氮氧化物、气态盐酸、pKa大于7的无机或有机碱的催化剂的情况下，水合α，β-不饱和羧酸（如丙烯酸）的方法，以制备3-羟基羧酸，如3-羟基丙酸。还揭示了一种从含有3-羟基丙酸的溶液中回收3-羟基丙酸的方法。
• Producing 3-hydroxycarboxylic acid and ketone using polyketide synthases
  申请人：The Regents of the University of California

  公开号：US10233431B2

  公开（公告）日：2019-03-19

  The present invention provides for a polyketide synthase (PKS) capable of synthesizing a 3-hydroxycarboxylic acid or ketone. The present invention also provides for a host cell comprising the PKS and when cultured produces the 3-hydroxycarboxylic acid or ketone.

  本发明提供了一种能够合成3-羟基羧酸或酮的聚酮合酶（PKS）。本发明还提供了一种包含该PKS的宿主细胞，当培养时产生3-羟基羧酸或酮。