1,1'-bicyclohexylidene-4,4'-dione | 64554-52-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,1'-bicyclohexylidene-4,4'-dione
• 英文别名: 4-(4-Oxocyclohexylidene)cyclohexanone；4-(4-oxocyclohexylidene)cyclohexan-1-one
• CAS: 64554-52-5
• 化学式: C₁₂H₁₆O₂
• 分子量: 192.258
• InChiKey: VCLYLEITAPQKGD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,1'-bicyclohexylidene-4,4'-dione 在 palladium on activated charcoal 氢气 作用下， 以 乙酸乙酯 为溶剂， 生成 4,4'-二氧代联环己烷
  参考文献：
  名称：

  寡（环己叉）肟和衍生物作为探针分子对13 C NMR化学位移的远程取代作用

  摘要：

  对于一系列棒状脂肪族肟（1-4），已经研究了肟取代基对13 C NMR化学位移的影响。将各种2D NMR技术应用于其1 H和13 C共振的明确分配。对于双环己基肟，由于存在肟基，在六元环的脂肪族碳原子的13 C NMR化学位移上有1–2个远程取代基作用，直至远离亚氨基的6个碳碳键为止碳！在13从双环己基肟3-4获得的C NMR数据表明，在该系列反应中，作用仅限于与亚胺基碳有5个键的碳原子。观察到的两个系列之间的差异归因于存在于1-2中的烯烃双键，该双键被肟取代基的电场极化。

  DOI：

  10.1039/p29960002327
• 作为产物：
  描述：

  8,8'-Bis<1,4-dioxaspiro<4.5>decanyliden> 在 盐酸 作用下， 以 四氢呋喃 为溶剂， 生成 1,1'-bicyclohexylidene-4,4'-dione
  参考文献：
  名称：

  Pedersen,L.D.; Weiler,L., Canadian Journal of Chemistry, 1977, vol. 55, p. 782 - 784

  摘要：

  DOI：

文献信息

• Trans-1,2-cyclohexane bis(urea-urethane) compounds
  申请人：Goredema Adela

  公开号：US20060122416A1

  公开（公告）日：2006-06-08

  Disclosed are trans-1,2-cyclohexane bis(urea-urethane) compounds of the formulae wherein R 1 and R′ 1 each, independently of the other, is an alkylene group, an arylene group, an arylalkylene group, or an alkylarylene group, R 2 and R′ 2 each, independently of the other, is an alkyl group, an aryl group, an arylalkyl group, or an alkylaryl group, R 3 and R′ 3 each, independently of the other, is a hydrogen atom or an alkyl group, R 4 and R′ 4 each, independently of the other, is a hydrogen atom, a fluorine atom, an alkyl group, or a phenyl group, n is an integer of 0, 1, 2, 3, or 4, and R 5 is an alkyl group, an aryl group, an arylalkyl group, an alkylaryl group, or a substituent other than an alkyl, aryl, arylalkyl, or alkylaryl group.

  揭示了具有以下结构的trans-1,2-环己烷双(脲-脲酮)化合物，其中R1和R′1各自独立地是一个烷基基团、芳基基团、芳基烷基基团或烷基芳基基团，R2和R′2各自独立地是一个烷基基团、芳基基团、芳基烷基基团或烷基芳基基团，R3和R′3各自独立地是氢原子或烷基基团，R4和R′4各自独立地是氢原子、氟原子、烷基基团或苯基团，n为0、1、2、3或4的整数，R5是一个烷基基团、芳基基团、芳基烷基基团、烷基芳基基团或除烷基、芳基、芳基烷基或烷基芳基基团之外的取代基。
• Alkylated urea and triaminotriazine compounds and phase change inks containing same
  申请人：Xerox Corporation

  公开号：US20040075723A1

  公开（公告）日：2004-04-22

  Disclosed are compounds of the formulae 1 2 wherein Z is a group of the formula —OR 1 , a group of the formula —SR 1 , or a group of the formula —NR 1 R 2 , Y is a group of the formula —OR 3 , a group of the formula —SR 3 , or a group of the formula —NR 3 R 4 , n is an integer representing the number of repeat —(CH 2 )— or —(CH 2 CH 2 O)— units, wherein, provided that at least one of R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 is a hydrogen atom, provided that at least one of R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 is other than a hydrogen atom, and provided that at least one Z or Y within the compound is a group of the formula —NR 1 R 2 or a group of the formula —NR 3 R 4 , R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , and R 7 each, independently of the others, is (i) a hydrogen atom, (ii) an alkyl group, (iii) an aryl group, (iv) an arylalkyl group, or (v) an alkylaryl group, and wherein R 7 can also be (vi) an alkoxy group, (vii) an aryloxy group, (viii) an arylalkyloxy group, (ix) an alkylaryloxy group, (x) a polyalkyleneoxy group, (xi) a polyaryleneoxy group, (xii) a polyarylalkyleneoxy group, (xiii) a polyalkylaryleneoxy group, (xiv) a silyl group, (xv) a siloxane group, (xvi) a polysilylene group, (xvii) a polysiloxane group, or (xviii) a group of the formula 3 wherein r is an integer representing a number of repeat —CH 2 — groups, wherein s is an integer representing a number of repeating —CH 2 — groups, and wherein X is (a) a direct bond, (b) an oxygen atom, (c) a sulfur atom, (d) a group of the formula —NR 40 — wherein R 40 is a hydrogen atom, an alkyl group, an aryl group, an arylalkyl group, or an alkylaryl group, or (e) a group of the formula —CR 50 R 60 — wherein R 50 and R 60 each, independently of the other, is a hydrogen atom, an alkyl group, an aryl group, an arylalkyl group, or an alkylaryl group, and wherein R 6 can also be 4 Also disclosed are phase change ink compositions comprising a colorant and a phase change ink carrier comprising a material of this formula.

  揭示了以下式的化合物，其中 Z 是以下式的基团之一：—OR1、—SR1，或者—NR1R2；Y 是以下式的基团之一：—OR3、—SR3，或者—NR3R4；n 是表示重复单元数目的整数，其中至少其中一个 R1、R2、R3、R4、R5 和 R6 是氢原子，至少其中一个 R1、R2、R3、R4、R5 和 R6 不是氢原子，以及至少化合物中的一个 Z 或 Y 是以下式的基团之一：—NR1R2 或者—NR3R4，R1、R2、R3、R4、R5、R6 和 R7 每个独立地是 (i) 氢原子、(ii) 烷基基团、(iii) 芳基团、(iv) 芳基烷基团，或者 (v) 烷基芳基团，其中 R7 也可以是 (vi) 烷氧基团、(vii) 芳氧基团、(viii) 芳基烷氧基团、(ix) 烷基芳氧基团、(x) 聚烷氧基团、(xi) 聚芳氧基团、(xii) 聚芳基烷氧基团、(xiii) 聚烷芳氧基团、(xiv) 硅基团、(xv) 硅氧烷基团、(xvi) 聚硅烷基团、(xvii) 聚硅氧烷基团，或者 (xviii) 以下式的基团之一：3，其中 r 是表示重复 —CH2— 基团数目的整数，s 是表示重复 — — 基团数目的整数，X 是 (a) 直接键、(b) 氧原子、(c) 硫原子、(d) —NR40— 基团，其中 R40 是氢原子、烷基基团、芳基团、芳基烷基团，或者烷基芳基团，或者 (e) —CR50R60— 基团，其中 R50 和 R60 每个独立地是氢原子、烷基基团、芳基团、芳基烷基团，或者烷基芳基团，而 R6 也可以是。还揭示了包括颜料和相变墨 carrier 的相变墨组成物，其中 carrier 包含此式的材料。
• ALKYLATED TETRAKIS(TRIAMINOTRIAZINE) COMPOUNDS AND PHASE CHANGE INKS CONTAINING SAME
  申请人：Xerox Corporation

  公开号：US20040050295A1

  公开（公告）日：2004-03-18

  Disclosed are compounds of the formulae 1 wherein, provided that at least one of R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 is a hydrogen atom, and provided that at least one of R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 is not a hydrogen atom, R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 each, independently of the others, is (i) a hydrogen atom, (ii) an alkyl group, (iii) an aryl group, (iv) an arylalkyl group, or (v) an alkylaryl group. Also disclosed are phase change ink compositions comprising a colorant and a phase change ink carrier comprising a material of this formula.

  揭示的是以下化合物的结构式，其中，假设至少有一个R1、R2、R3、R4、R5和R6是氢原子，并且假设至少有一个R1、R2、R3、R4、R5和R6不是氢原子，R1、R2、R3、R4、R5和R6中的每一个，独立于其他者，是（i）氢原子，（ii）烷基基团，（iii）芳基团，（iv）芳基烷基团，或（v）烷基芳基团。还揭示了包括颜料和相变墨水载体的相变墨水组合物，其中相变墨水载体包括这种结构的材料。
• Bis[urea-urethane] compounds
  申请人：Goredema Adela

  公开号：US20060122427A1

  公开（公告）日：2006-06-08

  Disclosed is a bis(urea-urethane) compound of the formula wherein R 1 and R 1 ′ each, independently of the other, is an alkyl group, wherein at least one of R 1 and R 1 ′ has at least about 6 carbon atoms, R 2 and R 2 ′ each, independently of the other, is an alkylene group, wherein at least one of R 2 and R 2 ′ has at least about 3 carbon atoms, R 3 is an alkylene group having at least about 2 carbon atoms, and R 4 and R 5 each, independently of the other, is a hydrogen atom or an alkyl group, and wherein R 1 and R 1 ′ each contain no more than 2 fully fluorinated carbon atoms.

  公开的是一种双（脲-脲基）尿素化合物，其化学式为：其中R1和R1'各自独立地为烷基，其中至少有一个R1和R1'含有至少约6个碳原子，R2和R2'各自独立地为亚烷基，其中至少有一个R2和R2'含有至少约3个碳原子，R3是含有至少约2个碳原子的亚烷基，R4和R5各自独立地为氢原子或烷基，并且其中R1和R1'各自不含有超过2个全氟碳原子。
• Through-Bond Orbital Coupling in End-Functionalized Bicyclohexylidenes − Photoelectron Spectroscopy and Ab initio SCF−MO Calculations
  作者：Albert W. Marsman、Remco W. A. Havenith、Sabine Bethke、Leonardus W. Jenneskens、Rolf Gleiter、Joop H. van Lenthe

  DOI：10.1002/1099-0690(200007)2000:14<2629::aid-ejoc2629>3.0.co;2-6

  日期：2000.7

  between the functional groups and the hydrocarbon skeleton in a series of end-functionalized oligo(cyclohexylidenes) 1−12, their HeI photoelectron (PE) spectra were measured and analyzed. Vertical ionization energies, Ivj, of the highest occupied molecular orbitals (MOs) of 1−12 were assigned using ab initio RHF/6−31G* MO energies (−εj) in combination with Koopmans’ theorem. Excellent to good agreement was

  为了确定在一系列末端官能化的低聚（亚环己基）1-12 中的官能团和烃骨架之间是否发生通过键（TB）轨道相互作用，测量并分析了它们的 HeI 光电子（PE）光谱。使用 ab initio RHF/6-31G* MO 能量 (-εj) 结合 Koopmans 定理分配了 1-12 的最高占据分子轨道 (MO) 的垂直电离能 Ivj。在 PES 和 RHF/6-31G* 结果之间发现了极好的一致性。此外，Ivj，作业进一步证实了-