3,4-二甲基环戊-3-烯-1-酮 | 84627-96-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3,4-二甲基环戊-3-烯-1-酮
• 英文名称: 3,4-dimethylcyclopent-3-en-1-one
• 英文别名: 3,4-Dimethyl-3-cyclopenten-1-on；3,4-dimethyl-cyclopent-3-enone；3,4-Dimethyl-cyclopent-3-enon
• CAS: 84627-96-3
• 化学式: C₇H₁₀O
• 分子量: 110.156
• InChiKey: UFDRVSZUCLSOLH-UHFFFAOYSA-N

物化性质

• 沸点：
  25 °C(Press: <1 Torr)
• 密度：
  0.962±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  二茂铁 、 3,4-二甲基环戊-3-烯-1-酮 在 t-BuLi 作用下， 以 四氢呋喃 为溶剂， 以47%的产率得到(3,4-dimethylcyclopenta-1,3-dienyl)ferrocene
  参考文献：
  名称：

  单（环戊二烯基）-和双（环戊二烯基）取代的二茂铁的合成与结构

  摘要：

  The reactions of the cyclopentenones 3,4-dimethylcyclopentenone, 1-indanone, and 2-indanone with mono- and dilithioferrocene lead to the synthesis of cyclopentadienyl-substituted ferrocenes: (3,4-dimethyl-cyclopenta-1,3-dienyl)ferrocene (1), (1-indenyl)ferrocene (3), (2-indenyl)ferrocene (4), and 1,1'-bis(3,4-dimethylcyclopenta-1,3-dienyl)ferrocene (2). The crystal structure of compound 2 was determined. The crystal data are as follows: C24H26Fe, triclinic, P1BAR, a = 7.561 (2) angstrom, b = 10.738 (2) angstrom, c = 13.005 (3) angstrom = 102.05 (3)-degrees, beta = 104.29 (3)-degrees, gamma- 108.84 (3)-degrees, V = 919.1 (4) angstrom3, Z = 2, R = 0.0279, and R(W) = 0.0398 on the basis of 2336 reflections with F greater-than-or-equal-to 4-sigma-(F). It displays an unusual cofacial arrangement of the two 3,4-dimethylcyclopenta-1, 3-dienyl rings. The lithium salt of 1 reacts with FeCl2 to give the triferrocenyl bis(1-ferrocenyl-3,4-dimethylcyclopentadienyl)ferrocene (5). The reaction of the dilithium salt of 2 with FeCl2 yields a mixture of polymeric ferrocenes.

  DOI：

  10.1021/om00041a019
• 作为产物：
  描述：

  2,3,8,8-tetramethyl-6,10-dioxa-spiro[4.5]dec-2-ene 、 水 以70%的产率得到
  参考文献：
  名称：

  MAZUR, M. R.;BERSON, J. A., ISR. J. CHEM., 1985, 26, N 2, 90-94

  摘要：

  DOI：

文献信息

• New Insight into the Hydrocarbon-Pool Chemistry of the Methanol-to-Olefins Conversion over Zeolite H-ZSM-5 from GC-MS, Solid-State NMR Spectroscopy, and DFT Calculations
  作者：Chao Wang、Yueying Chu、Anmin Zheng、Jun Xu、Qiang Wang、Pan Gao、Guodong Qi、Yanjun Gong、Feng Deng

  DOI：10.1002/chem.201403972

  日期：2014.9.22

  Over zeolite H‐ZSM‐5, the aromatics‐based hydrocarbon‐pool mechanism of methanol‐to‐olefins (MTO) reaction was studied by GC‐MS, solid‐state NMR spectroscopy, and theoretical calculations. Isotopic‐labeling experimental results demonstrated that polymethylbenzenes (MBs) are intimately correlated with the formation of olefin products in the initial stage. More importantly, three types of cyclopentenyl

  通过GC-MS，固态NMR光谱和理论计算研究了H-ZSM-5沸石上甲醇到烯烃（MTO）反应的基于芳烃的烃池机理。同位素标记的实验结果表明，聚甲基苯（MBs）在初始阶段与烯烃产物的形成密切相关。更重要的是，首次通过固态NMR光谱法鉴定了三种类型的环戊烯基阳离子（1,3-二甲基环戊烯基，1,2,3-三甲基环戊烯基和1,3,4-三甲基环戊烯基阳离子）和五甲基苯甲鎓离子。在共同进料（[ 13 C 6 ]苯和甲醇）条件下和典型的MTO工作（进料[ 13C]甲醇）条件。13 C标记实验显示了MBs（从二甲苯到四甲基苯）和碳阳离子（三甲基环戊烯基和五甲基苯离子）的可比反应性，证明它们通过配对机制共同作用产生丙烯。DFT理论计算也支持基于芳烃的完整催化循环中的配对路线。
• Catalysts
  申请人：——

  公开号：US20030225275A1

  公开（公告）日：2003-12-04

  The invention describes ligands of formula (I), wherein LIG represents an &eegr; 5 -ligand substituted by a group R 1 and a group (R″) m ; X represents a 1 to 3 atom bridge; Y represents a nitrogen or phosphorus atom; Z represents a carbon, nitrogen or phosphorus atom.

  该发明描述了化合物的配体（I）的结构，其中LIG代表一个由基团R1和基团（R″）m取代的&eegr;5-配体；X代表1至3个原子的桥；Y代表一个氮或磷原子；Z代表一个碳、氮或磷原子。
• Transition metal complexes, ligands, catalysts for olefin polymerization, and process for production of olefin polymers
  申请人：Hanaoka Hidenori

  公开号：US20060111525A1

  公开（公告）日：2006-05-25

  A transition metal complex represented by the formula (1): wherein M is a Group 4 transition metal, A is a Group 16 element, B is a Group 14 element, n is an integer of 0 or 1, R 1 , R 2 , R 3 and R 4 may be the same or different and each independently denotes a substituent selected from the group consisting of the groups (I) and (II): group (I): hydrogen, alkyl and so on group (II): alkoxy, alkylthio and so on, provided that at least one of R 1 , R 2 , R 3 and R 4 is a substituent selected from group (II); R 5 , R 6 , R 7 , R 8 R 9 , R 10 , X 1 and X 2 may be the same or different and are each hydrogen, halogen, alkyl or the like; and a catalyst for olefin polymerization comprising said complex, an organoaluminum compound and a boron compound are provided.

  一种过渡金属配合物，其化学式表示为（1）：其中M是第四族过渡金属，A是第16族元素，B是第14族元素，n是0或1的整数，R1，R2，R3和R4可以相同或不同，且每个独立地表示从群组（I）和（II）中选择的取代基：群组（I）：氢，烷基等；群组（II）：烷氧基，烷硫基等，但要求R1，R2，R3和R4中至少一个是从群组（II）中选择的取代基；R5，R6，R7，R8，R9，R10，X1和X2可以相同或不同，且每个均为氢，卤素，烷基或类似物；以及包括所述配合物、有机铝化合物和硼化合物的烯烃聚合催化剂。
• Transition metal complex, catalyst for olefin polymerization, and process for producing olefin polymer with the same
  申请人：——

  公开号：US20040242410A1

  公开（公告）日：2004-12-02

  The present invention relates to a transition metal complex represented by the formula (I): 1 wherein M represents a Group 4 transition metal; —Y— represents (a): —C(R 1 )(R 20 )-A-, (b): —C(R 1 )(R 20 )-A 1 (R 30 )—, (c): —C(R 1 )=A 1 -, or (d): —C(R 1 )=A 1 -A 2 -R 30 ; A represents a Group 16 element and A 1 and A 2 each represents a Group 15 element; R 1 to R 9 , R 20 , and R 30 are the same or different and each represents an optionally substituted hydrocarbon group, etc.; and X 1 and X 2 are the same or different and each represents a hydrogen atom, a halogen atom, an optionally substituted C 1-10 alkyl group, etc., and an intermediate product thereof, and a catalyst for olefin polymerization which comprises said transition metal complex as a component.

  本发明涉及一种由式(I)表示的过渡金属配合物：1其中M代表4族过渡金属；—Y—表示(a)：—C(R1)(R20)-A-，(b)：—C(R1)(R20)-A1(R30)—，(c)：—C(R1)=A1-，或(d)：—C(R1)=A1-A2-R30；A代表16族元素，A1和A2分别代表15族元素；R1至R9、R20和R30相同或不同，每个代表可选取代的碳氢基团等；X1和X2相同或不同，每个代表氢原子、卤原子、可选取代的C1-10烷基团等，以及其中间产物，以及包括所述过渡金属配合物作为组分的烯烃聚合催化剂。
• Transition metal complexes, ligands, polymerization catalysts for olefins, and process for production of olefin polymers
  申请人：Hanaoka Hidenori

  公开号：US20050154158A1

  公开（公告）日：2005-07-14

  A transition metal complex represented by the formula (1): wherein M is a Group 4 transition metal, A is a Group 16 element, B is a Group 14 element, n is an integer of 0 or 1, R 1 , R 2 , R 3 and R 4 may be the same or different and each independently denotes a substituent selected from the group consisting of the groups (I) and (II): group (I): hydrogen, alkyl and so on, group (II): alkoxy, alkylthio and so on, provided that at least one of R 1 , R 2 , R 3 and R 4 is a substituent selected from group (II); R 5 , R 6 , R 7 , R 8 , R 9 , R 10 , X 1 and X 2 may be the same or different and are each hydrogen, halogen, alkyd or the like; and a catalyst for olefin polymerization comprising said complex, an organoaluminum compound and a boron compound are provided.

  一种过渡金属配合物，其化学式表示为（1）：其中M为第四族过渡金属，A为第16族元素，B为第14族元素，n为0或1的整数，R1、R2、R3和R4可能相同或不同，且各自独立地表示从群组（I）和（II）中选择的取代基：群组（I）：氢，烷基等，群组（II）：烷氧基，烷硫基等，但至少有一个R1、R2、R3和R4是从群组（II）中选择的取代基；R5、R6、R7、R8、R9、R10、X1和X2可能相同或不同，且各自表示氢，卤素，烷基等；提供了一种用于烯烃聚合的催化剂，包括所述配合物，有机铝化合物和硼化合物。