3-hydroxy-3-methylbutyl cyanoacetate | 946163-05-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 3-hydroxy-3-methylbutyl cyanoacetate
• 英文别名: (3-Hydroxy-3-methylbutyl) 2-cyanoacetate
• CAS: 946163-05-9
• 化学式: C₈H₁₃NO₃
• 分子量: 171.196
• InChiKey: QTVHEOSUCVVICN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  70.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-hydroxy-3-methylbutyl cyanoacetate 、 以 N-甲基吡咯烷酮 为溶剂， 反应 3.0h， 以95.5%的产率得到(3-Hydroxy-3-methylbutyl) 2-cyano-2-[2-[1-cyano-2-(3-hydroxy-3-methylbutoxy)-2-oxoethylidene]-4,8-dihydroxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
  参考文献：
  名称：

  METHOD OF PRODUCING A BISBENZODITHIOL COMPOUND

  摘要：

  一种生产由化学式（1）表示的化合物的方法，包括：允许1,4-苯醌或1,2-苯醌在极性溶剂中与由化学式（2）表示的二硫代氨基甲酸盐化合物发生反应：其中R1和R2各自独立地表示氢原子、烷基、芳基或杂环基，R1和R2可以相同也可以不同，并且可以结合在一起形成环，X表示中性化分子电荷所需的离子，m表示1至2的整数，n表示1至2的整数，M表示氢原子、金属原子或碱的共轭酸，p表示1至4的整数，q表示1至4的整数。

  公开号：

  US20090240067A1

文献信息

• COMPOUND HAVING A TRIPTYCENE MOIETY
  申请人：TANAKA Satoshi

  公开号：US20110237804A1

  公开（公告）日：2011-09-29

  A compound having a triptycene moiety represented by formula (1) is disclosed. In the formula, A 1 and A 2 represent —S—, —O—, —CO—, or —NR—; R 1 and R 3 represent a substituent; n is an integer from 0 to 2; R 4 and R 5 an electron-withdrawing group having a Hammett's substituent constant σ p of equal to or more than 0; L 11 , L 12 , L 21 and L 22 represent a single bond or a divalent group selected from the group consisting of —O—, —S—, —S(═O) 2 —, —CO—, —OCO—, —COO—, —OCOO— and —NR A — where R A represents a C 1-7 alkyl group or hydrogen atom, —CH 2 — and any combinations thereof; Z 1 and Z 2 represent a divalent 5- or 6-membered cyclic linking group; R 21 and R 22 represent a hydrogen atom or substituted or non-substituted alkyl group; and m1 and m2 each respectively represent an integer of from 0 to 2.

  所披露的一种具有由式（1）表示的三萜骨架的化合物。在该式中，A1和A2代表—S—，—O—，—CO—或—NR—；R1和R3代表取代基；n是从0到2的整数；R4和R5是具有Hammett取代常数σp大于或等于0的电子吸引基团；L11、L12、L21和L22代表选自—O—，—S—，—S(═O)2—，—CO—，—OCO—，—COO—，—OCOO—和—NRA—的单键或二价基团，其中RA代表C1-7烷基或氢原子，—CH2—和其任意组合；Z1和Z2代表二价的5-或6-成员环链连接基团；R21和R22代表氢原子或取代或未取代的烷基基团；m1和m2各自分别表示从0到2的整数。
• HETEROCYCLIC COMPOUND, ULTRAVIOLET RAY ABSORBENT, AND COMPOSITION COMPRISING THE ULTRAVIOLET RAY ABSORBENT
  申请人：Fujifilm Corporation

  公开号：EP2177524A1

  公开（公告）日：2010-04-21

  A compound represented by formula (I-1): wherein R21, R22, R23 and R24 each independently represent a hydrogen atom or a monovalent substituent, with the proviso that compounds, in which R21, R22, R23 and R24 each are an alkylthio group, are excluded; R21 and R22 and/or R23 and R24 each may bond to each other to form a ring, with the proviso that compounds, in which the formed ring is a dithiol ring or a dithiolane ring, are excluded; R25 and R26 each independently represent a hydrogen atom or a monovalent substituent; X21, X22, X23 and X24 each independently represent a hetero atom; compounds, wherein R21, R22, R23 and R24 each represent a cyan group; X21, X22, X23 and X24 each represent a sulfur atom; and R25 and R26 each represent a hydroxyl group or a hydrogen atom, are excluded; and compounds, wherein R21 and R23 each represent a hydrogen atom; R22 and R24 each represent an arylcarbonyl group; X21, X21, X23 and X24 each represent a sulfur atom; and R25 and R26 each represent a hydroxyl group, are excluded; and an ultraviolet absorbent, which has molecular weight of 10,000 or less and molar extinction coefficient at the maximum absorption wavelength of the ultraviolet absorbent of 80,000 or more.

  式 (I-1) 所代表的化合物： 其中 R21、R22、R23 和 R24 各自独立地代表氢原子或一价取代基，但不包括 R21、R22、R23 和 R24 各自为烷硫基的化合物；R21 和 R22 和/或 R23 和 R24 可相互键合形成环，但不包括所形成的环为二硫醇环或二硫环的化合物； R25和R26各自独立地代表氢原子或单价取代基； X21、X22、X23和X24各自独立地代表杂原子； 化合物，其中 R21、R22、R23 和 R24 各自代表一个氰基；X21、X22、X23 和 X24 各自代表一个硫原子；以及 R25 和 R26 各自代表一个羟基或一个氢原子。 化合物，其中 R21 和 R23 各代表一个氢原子；R22 和 R24 各代表一个芳羰基；X21、X21、X23 和 X24 各代表一个硫原子；以及 R25 和 R26 各代表一个羟基。
• EP2177524
  申请人：——

  公开号：——

  公开（公告）日：——
• OPTICAL FILM AND PHASE DIFFERENCE PLATE, AND LIQUID CRYSTAL COMPOUND
  申请人：Uehira Shigeki

  公开号：US20090159857A1

  公开（公告）日：2009-06-25

  An optical film, which has been subjected to an orientation treatment, containing a low-molecular weight compound, in which a birefringence Δn(550 nm) is larger than zero (0) in an orientation direction, and the optical film satisfies the following expressions (1) and (2); and a phase difference plate, a polarizing plate and a liquid crystal display using the same: 0.5<Δ n (450 nm)/Δ n (550 nm)<1.0; and  Expression (1) 1.05<Δ n (630 nm)/Δ n (550 nm)<1.5.  Expression (2)
• HETEROCYCLIC COMPOUND, ULTRAVIOLET ABSORBENT AND COMPOSITION CONTAINING THE SAME
  申请人：Hanaki Naoyuki

  公开号：US20100210762A1

  公开（公告）日：2010-08-19

  A compound represented by formula (I-1): wherein R 21 , R 22 , R 23 and R 24 each independently represent a hydrogen atom or a monovalent substituent, with the proviso that compounds, in which R 21 , R 22 , R 23 and R 24 each are an alkylthio group, are excluded; R 21 and R 22 and/or R 23 and R 24 each may bond to each other to form a ring, with the proviso that compounds, in which the formed ring is a dithiol ring or a dithiolane ring, are excluded; R 25 and R 26 each independently represent a hydrogen atom or a monovalent substituent; X 21 , X 22 , X 23 and X 24 each independently represent a hetero atom; compounds, wherein R 21 , R 22 , R 23 and R 24 each represent a cyan group; X 21 , X 22 , X 23 and X 24 each represent a sulfur atom; and R 25 and R 26 each represent a hydroxyl group or a hydrogen atom, are excluded; and compounds, wherein R 21 and R 23 each represent a hydrogen atom; R 22 and R 24 each represent an arylcarbonyl group; X 21 , X 22 , X 23 and X 24 each represent a sulfur atom; and R 25 and R 26 each represent a hydroxyl group, are excluded; and an ultraviolet absorbent, which has molecular weight of 10,000 or less and molar extinction coefficient at the maximum absorption wavelength of the ultraviolet absorbent of 80,000 or more.