巴豆酸异丙酯 | 18060-77-0

• 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: 巴豆酸异丙酯
• 英文名称: isopropyl crotonate
• 英文别名: Isopropyl 2-butenoate；propan-2-yl but-2-enoate
• CAS: 18060-77-0
• 化学式: C₇H₁₂O₂
• 分子量: 128.171
• InChiKey: AABBHSMFGKYLKE-UHFFFAOYSA-N

物化性质

• 沸点：
  143℃
• 密度：
  0.905
• 闪点：
  40℃
• LogP：
  2.160 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  巴豆酸异丙酯 在 polyphosphoric acid 作用下， 反应 3.0h， 以48%的产率得到3,4-二甲基-2-环戊酮
  参考文献：
  名称：

  Rational Synthesis of Metallo-Cations Toward Redox- and Alkaline-Stable Metallo-Polyelectrolytes

  摘要：

  Cations are crucial components in emerging functional polyelectrolytes for a myriad of applications. Rapid development in this area necessitates the exploration of new cations with advanced properties. Herein we describe a combination of computational and experimental design of cobaltocene metallo-cations that have distinct electronic and redox properties. One of the direct outcomes on the first synthesis of a complete set of cation derivatives is to discover highly stable cations, which are further integrated to construct metallo-polyelectrolytes as anion-exchange membranes in solid-state alkaline fuel cells. The device performance of these polyelectrolytes under highly basic and oxidative environments is competitive with many organo-polyelectrolytes.

  DOI：

  10.1021/jacs.9b12051
• 作为产物：
  描述：

  巴豆酸 、 异丙醇 在 盐酸 作用下， 生成 巴豆酸异丙酯
  参考文献：
  名称：

  Steric effects in homogeneous gas-phase reactions. Pyrolysis of isopropyl esters

  摘要：

  DOI：

  10.1021/jo00421a009

文献信息

• [EN] TETRAZOLINONE COMPOUNDS AND ITS USE AS PESTICIDES<br/>[FR] COMPOSÉS DE TÉTRAZOLINONE ET LEUR UTILISATION EN TANT QUE PESTICIDES
  申请人：SUMITOMO CHEMICAL CO

  公开号：WO2013162072A1

  公开（公告）日：2013-10-31

  The present invention provides a compound having an excellent efficacy for controlling pests. A tetrazolinone compound of a formula (1): [wherein R1 represents an C6-C16 aryl group, an C1-C12 alkyl group, or a C3-C12 cycloalkyl group, etc., which each optionally be substituted; R2, R3, R4 and R5 represent independently of each other a hydrogen atom, a halogen atom or an C1-C3 alkyl group, etc.; R6 represents an C1-C6 alkyl group, a C3-C6 cycloalkyl group, a halogen atom, a C1-C6 haloalkyl group, an C2-C6 alkenyl group, an C1-C6 alkoxy group, or a C1-C6 haloalkoxy group, etc.; R7, R8 and R9 represent independently of each other a hydrogen atom, a halogen atom, or an C1-C4 alkyl group, etc.; X represents an oxygen atom or a sulfur atom; and R10 represents an C1-C6 alkyl group, etc.] shows an excellent controlling efficacy on pests.

  本发明提供了一种具有优异杀虫效果的化合物。公式（1）的四唑酮化合物：[其中R1代表C6-C16芳基、C1-C12烷基或C3-C12环烷基等，每个都可以选择性地被取代；R2、R3、R4和R5分别独立地代表氢原子、卤素原子或C1-C3烷基等；R6代表C1-C6烷基、C3-C6环烷基、卤素原子、C1-C6卤代烷基、C2-C6烯基、C1-C6烷氧基或C1-C6卤代烷氧基等；R7、R8和R9分别独立地代表氢原子、卤素原子或C1-C4烷基等；X代表氧原子或硫原子；R10代表C1-C6烷基等]在杀虫方面表现出优异的控制效果。
• Synthesis and Herbicidal Activity of Diphenyl Ether Derivatives Containing Unsaturated Carboxylates
  作者：Haibo Yu、Huibin Yang、Dongliang Cui、Liang Lv、Bin Li

  DOI：10.1021/jf2039444

  日期：2011.11.9

  series of novel diphenyl ether derivatives containing unsaturated carboxylates were designed and synthesized. Their structures were identified by 1H nuclear magnetic resonance and elemental analyses. The bioassays indicated that the compounds 5b and 5c exhibited good herbicidal activities against velvetleaf at a concentration of 30–40 g/hm2. The relationship between structure and herbicidal activity

  设计并合成了一系列含有不饱和羧酸盐的新型二苯醚衍生物。通过1 H核磁共振和元素分析鉴定了它们的结构。生物测定结果表明，化合物5b和5c在30–40 g / hm 2的浓度下具有良好的除草作用。还讨论了结构与除草活性之间的关系。在不饱和羧酸酯基团中，丁烯酸酯是最有前途的一种。在它们上，由于具有高原卟啉原IX氧化酶抑制作用（pI ），4-乙氧基4-氧代丁烯基5-（2-氯-4-（三氟甲基）苯氧基）-2-硝基苯甲酸酯5b被确定为最有前途的候选物。50 = 6.64），并且对阔叶杂草具有良好的除草活性，对大豆具有选择性，对哺乳动物的毒性低。
• Two-Carbon Ring Expansion of 1-Indanones via Insertion of Ethylene into Carbon–Carbon Bonds
  作者：Ying Xia、Shusuke Ochi、Guangbin Dong

  DOI：10.1021/jacs.9b07445

  日期：2019.8.21

  A rhodium-catalyzed direct insertion of ethylene into a relatively unstrained carbon-carbon bond in 1-indanones is reported, which provides a two-carbon ring-expansion strategy for preparing seven-membered cyclic ketones. As many 1-indanones are commercially available and ethylene is inexpensive, this strategy simplifies synthesis of benzocycloheptenones that are valuable synthetic intermediates for

  据报道，铑催化乙烯直接插入 1-茚满酮中相对无应变的碳-碳键，为制备七元环酮提供了一种双碳扩环策略。由于许多 1-茚满酮可商购获得且乙烯价格低廉，因此该策略简化了苯并环庚烯酮的合成，苯环庚烯酮是生物活性化合物的宝贵合成中间体，但在其他方面制备具有挑战性。此外，该反应无副产物，氧化还原中性，并且可以耐受多种官能团，这可能对制备复杂环状分子的非常规战略键断开产生影响。
• ADVANCED TRANSITION METAL CATALYTIC SYSTEMS IN TERMS OF COMONOMER INCORPORATIONS AND METHODS FOR PREPARING ETHYLENE HOMOPOLYMERS OR COPOLYMERS OF ETHYLENE AND A-OLEFINS USING THE SAME
  申请人：LEE HOSEONG

  公开号：US20120329965A1

  公开（公告）日：2012-12-27

  Provided is a homogeneous catalytic system for use in preparing an ethylene homopolymer or a copolymer of ethylene and α-olefin, and more particularly a Group 4 transition metal compound in which a cyclopentadienyl derivative 3,4-positions of which are substituted with alkyls and an electron-donating substituent are crosslinked around a Group 4 transition metal. Also provided is a method of preparing an ethylene homopolymer or a copolymer of ethylene and α-olefin, having high molecular weight, under high-temperature solution polymerization conditions using the catalytic system including such a transition metal compound and a co-catalyst composed of an aluminum compound, a boron compound or a mixture thereof. The catalyst according to present invention has high thermal stability and enables the incorporation of α-olefin, and is thus effective in preparing an ethylene homopolymer or a copolymer of ethylene and α-olefin, having various properties, in industrial polymerization processes.

  提供了一种均相催化体系，用于制备乙烯均聚物或乙烯和α-烯烃的共聚物，更具体地说是一种第4族过渡金属化合物，其中环戊二烯衍生物的3,4位被烷基和电子给予取代基取代，并且在第4族过渡金属周围交联。还提供了一种制备高分子量乙烯均聚物或乙烯和α-烯烃共聚物的方法，在高温溶液聚合条件下使用包括这种过渡金属化合物和由铝化合物、硼化合物或二者混合物组成的辅助催化剂的催化体系。根据本发明的催化剂具有高热稳定性，并且能够将α-烯烃并入，因此在工业聚合过程中，对于制备具有各种性质的乙烯均聚物或乙烯和α-烯烃的共聚物非常有效。
• HYDROCHLORINATION OF ELECTRON-DEFICIENT ALKENES
  申请人：Coleman Michael Todd

  公开号：US20120190879A1

  公开（公告）日：2012-07-26

  The present invention pertains to a method for the hydrochlorination of electron deficient alkenes, particularly alkenes having the functional groups COOH, CONH 2 , and CN. Specific alkenes discussed include acrylic acid, crotonic acid, methacrylic acid, acrylonitrile, acrylamide, and methacrylonitrile. The alkene is combined with a primary or secondary alcohol (e.g., isopropanol) and an acid chloride (e.g., acetyl chloride) under conditions suitable to chlorinate the alkene. Products formed by the invention include 3-chorosubstituted carbonyl compounds such as 3-chlorpropionic acid (3-CPA), 3-chloropropionamide (3-CPAD), and 3-chloropropionitrile among other products.

  本发明涉及一种用于对电子不足的烯烃进行氯化的方法，特别是具有羧基、CONH2和CN等官能团的烯烃。讨论的具体烯烃包括丙烯酸、巴豆酸、甲基丙烯酸、丙烯腈、丙烯酰胺和甲基丙烯腈。将烯烃与一种一级或二级醇（例如异丙醇）和一种酸氯化物（例如乙酰氯）结合在适合氯化烯烃的条件下。本发明形成的产品包括3-氯代羰基化合物，如3-氯丙酸（3-CPA）、3-氯丙酰胺（3-CPAD）和3-氯丙腈等其他产品。