Isobutyrate | 5711-69-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Isobutyrate
• 英文别名: isobutyric acid anion；2-methylpropanoate；iso-butyrate；i-butyrate；isobutyric acid; deprotonated form
• CAS: 5711-69-3
• 化学式: C₄H₇O₂
• 分子量: 87.0984
• InChiKey: KQNPFQTWMSNSAP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  40.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  methylphosphine borane 、 Isobutyrate 生成 异丁酸 、
  参考文献：
  名称：

  令人惊讶的硼化学：膦/硼烷的酸性增强

  摘要：

  酸度提高效果BH的3在气相膦⋅硼烷相比于相应的游离的膦是巨大的，大小为13级18之间的订单在电离常数的条款。因此，在气相中也观察到通常在溶液中观察到的路易斯酸对质子酸酸度的增强。例如，麦菲的气相酸度（GA）2和麦菲2 ⋅ BH 3由约118千焦摩尔不同-1（见图）。

  DOI：

  10.1002/chem.200802307
• 作为产物：
  描述：

  异丁酸乙酯 在 C₆₀H₄₂N₂O₁₈^(4-)*4Na⁽¹⁺⁾ 、 水 作用下， 以 aq. phosphate buffer 为溶剂， 生成 Isobutyrate
  参考文献：
  名称：

  通过荧光受体对非荧光分子的反应动力学进行荧光监测†

  摘要：

  通过使用荧光内官能化分子管及其对水中小极性分子的识别能力，开发了一种简便的荧光方法来定量监测非荧光酯的水解动力学。确定表观速率常数并研究结构-活性关系是可能的。

  DOI：

  10.1039/c9cc00762h

文献信息

• Solvolytic Behavior of Aliphatic Carboxylates
  作者：Mirela Matić、Bernard Denegri、Olga Kronja

  DOI：10.1002/ejoc.201301574

  日期：2014.3

  employed to compare reactivities of carboxylates with those of other leaving groups previously included in the nucleofugality scale, and also to estimate the solvolysis rates of various carboxylates. It is confirmed that the inductive effect is the most important variable governing the reactivities of halogenated carboxylates in solution. Moreover, both the Hammett correlation and the solvolytic activation

  一系列脂肪族羧酸盐的离去基团能力（离核能力）是通过从 X,Y 取代的二苯甲基羧酸盐在一系列含水乙醇混合物中的溶剂分解速率常数中确定的离核剂特异性参数（Nf 和 sf）获得的。线性自由能关系 (LFER) 方程：log k = sf (Ef + Nf)。这些值可用于比较羧酸盐与先前包含在核疏散量表中的其他离去基团的反应性，也可用于估计各种羧酸盐的溶剂分解速率。已经证实，诱导效应是控制溶液中卤代羧酸盐反应性的最重要变量。而且，Hammett 相关性和溶剂分解活化参数都揭示了诱导效应对烷基取代的羧酸盐的核疏散性的强烈影响。反应常数 (sf) 表明具有较弱离去基团的羧酸盐底物通过较晚的、更类似碳正离子的过渡态溶剂分解，这与哈蒙德假设一致。此外，由于对产生更稳定的二苯甲基离子的过渡态溶剂化的需求较弱，其中发生更有效的电荷离域，此处研究的大多数离去基团获得的反应常数（sf）随着离子的极性增加而增加。溶剂减少。反应常数
• Tin oxide surfaces. Part 11.—Infrared study of the chemisorption of ketones on tin(IV) oxide
  作者：Phillip G. Harrison、Barry M. Maunders

  DOI：10.1039/f19848001329

  日期：——

  Infrared spectroscopy has been employed to study the chemisorption of a number of unsymmetrical ketones, RCOMe [R = C3H7, C2H5, (CH3)2CH, (CH3)3C, Ph], onto tin(IV) oxide. In every case, the final product was the surface carboxylate, RCO–2(ads). The data suggested a mechanism involving initial coordination of the ketone to a surface tin site, followed by nucleophilic attack of a neighbouring hydroxyl

  红外光谱已用于研究许多不对称酮RCOMe [R = C 3 H 7，C 2 H 5，（CH 3）2 CH，（CH 3）3 C，Ph]的化学吸附到锡（IV）氧化物。在每种情况下，最终产品都是表面羧酸盐RCO – 2（ads）。数据表明了一种机制，该机制涉及酮与表面锡位点的初始配位，然后是羰基碳原子上相邻羟基的亲核攻击。
• Pyrrolopyridazine compounds and methods of use thereof for the treatment of proliferative disorders
  申请人：——

  公开号：US20040209886A1

  公开（公告）日：2004-10-21

  Disclosed are pyrrolopyridazine compounds, methods of preparing such compounds, and their use for the treatment of proliferative, inflammatory, and other disorders.

  本发明涉及吡咯吡啶并嗪类化合物、制备这些化合物的方法以及将其用于治疗增殖性、炎症性和其他疾病的用途。
• Chain length specific UDP-GLC: fatty acid glucosyltransferases
  申请人：Cornell Research Foundation, Inc.

  公开号：US06011145A1

  公开（公告）日：2000-01-04

  Enzyme activities which transfer glucose from uridine 5'-diphosphate glucose to fatty acids to form 1-O-acyl-.beta.-glucoses which act as acyl donors in the esterification of glucose and further esterification of partially acylated glucose and in the esterification of sucrose and further esterification of partially acylated sucrose, are separated according to specificity for transferring glucose to short, medium or long chain length fatty acids. DNA molecules coding for the enzyme activities are isolated. Methods for preparing 1-O-acyl-.beta.-D-glucoses comprise reacting uridine 5'-diphosphate glucose and fatty acid in the presence of the appropriate enzyme activity.

  酶活性可将葡萄糖从尿嘧啶5'-二磷酸葡萄糖转移至脂肪酸，形成1-O-酰基-β-葡萄糖，其在葡萄糖酯化和部分酰基化葡萄糖的进一步酯化以及蔗糖酯化和部分酰基化蔗糖的进一步酯化中作为酰基供体，根据对于将葡萄糖转移至短、中或长链长度脂肪酸的特异性进行分离。分离出编码该酶活性的DNA分子。制备1-O-酰基-β-D-葡萄糖的方法包括在适当的酶活性存在下，将尿嘧啶5'-二磷酸葡萄糖和脂肪酸反应。
• Properties of Acetate Kinase Isozymes and a Branched-Chain Fatty Acid Kinase from a Spirochete
  作者：Caroline S. Harwood、Ercole Canale-Parola

  DOI：10.1128/jb.152.1.246-254.1982

  日期：1982.10

  Spirochete MA-2, which is anaerobic, ferments glucose, forming acetate as a major product. The spirochete also ferments (but does not utilize as growth substrates) small amounts of l -leucine, l -isoleucine, and l -valine, forming the branched-chain fatty acids isovalerate, 2-methylbutyrate, and isobutyrate, respectively, as end products. Energy generated through the fermentation of these amino acids is utilized to prolong cell survival under conditions of growth substrate starvation. A branched-chain fatty acid kinase and two acetate kinase isozymes were resolved from spirochete MA-2 cell extracts. Kinase activity was followed by measuring the formation of acyl phosphate from fatty acid and ATP. The branched-chain fatty acid kinase was active with isobutyrate, 2-methylbutyrate, isovalerate, butyrate, valerate, or propionate as a substrate but not with acetate as a substrate. The acetate kinase isozymes were active with acetate and propionate as substrates but not with longer-chain fatty acids as substrates. The acetate kinase isozymes and the branched-chain fatty acid kinase differed in nucleoside triphosphate and cation specificities. Each acetate kinase isozyme had an apparent molecular weight of approximately 125,000, whereas the branched-chain fatty acid kinase had a molecular weight of approximately 76,000. These results show that spirochete MA-2 synthesizes a branched-chain fatty acid kinase specific for leucine, isoleucine, and valine fermentation. It is likely that a phosphate branched-chain amino acids is also synthesized by spirochete MA-2. Thus, in spirochete MA-2, physiological mechanisms have evolved which serve specifically to generate maintenance energy from branched-chain amino acids.

  Spirochete MA-2是一种厌氧菌，通过发酵葡萄糖生成醋酸作为主要产物。此菌也会发酵（但不利用作为生长基质的）少量L-亮氨酸、L-异亮氨酸和L-缬氨酸，分别生成支链脂肪酸异戊酸、2-甲基丁酸和异丁酸作为终产物。通过这些氨基酸的发酵产生的能量被利用来延长细胞在生长基质匮乏的条件下的存活。从Spirochete MA-2细胞提取物中分离出支链脂肪酸激酶和两个醋酸激酶同工酶。通过测量脂肪酸和ATP生成酰磷酸的形成来跟踪激酶活性。支链脂肪酸激酶能够使用异丁酸、2-甲基丁酸、异戊酸、丁酸、戊酸或丙酸作为底物，但不能使用醋酸作为底物。醋酸激酶同工酶能够使用醋酸和丙酸作为底物，但不能使用长链脂肪酸作为底物。醋酸激酶同工酶和支链脂肪酸激酶在核苷酸三磷酸盐和阳离子特异性方面存在差异。每个醋酸激酶同工酶的表观分子量约为125,000，而支链脂肪酸激酶的分子量约为76,000。这些结果表明，Spirochete MA-2合成了一种特异于亮氨酸、异亮氨酸和缬氨酸发酵的支链脂肪酸激酶。很可能Spirochete MA-2也合成了一种磷酸支链氨基酸。因此，在Spirochete MA-2中，进化出了特定的生理机制，以从支链氨基酸中产生维持能量。

表征谱图