dimethyl (2E,5E)-4-oxohepta-2,5-dienoate | 118450-13-8

• 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: dimethyl (2E,5E)-4-oxohepta-2,5-dienoate
• 英文别名: 4-oxo-hepta-2t,5t-dienedioic acid dimethyl ester；4-Oxo-hepta-2t,5t-diendisaeure-dimethylester；trans,trans-4-Oxo-heptadien-(2,5)-disaeure-dimethylester；3-Oxo-1,4-pentadien-1,5-dicarbonsaeure-dimethylester；Dimethyl 4-oxo-2,5-heptadienedioate；dimethyl (2E,5E)-4-oxohepta-2,5-dienedioate
• CAS: 118450-13-8
• 化学式: C₉H₁₀O₅
• 分子量: 198.175
• InChiKey: LNYFCQSSMWMOKV-GGWOSOGESA-N

物化性质

• 沸点：
  291.2±25.0 °C(Predicted)
• 密度：
  1.176±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  14
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  dimethyl (2E,5E)-4-oxohepta-2,5-dienoate 在 kieselguhr 、 钯 、 乙酸乙酯 作用下， 生成 4-Oxo-5-heptendisaeure-dimethylester
  参考文献：
  名称：

  Generating MODFLOW Grids from Boundary Representation Solid Models

  摘要：

  AbstractComplex stratigraphy can be difficult to simulate in MODFLOW models. MODFLOW uses a structured grid that requires that each grid layer be continuous throughout the model domain. This makes it difficult to explicitly represent common features such as pinchouts and embedded seams in a MODFLOW model. In this paper, we describe a method for automatically generating MODFLOW‐compatible grids from boundary‐representation solid models. Solid models are data structures developed originally for computer‐aided design applications that define the geometry of three‐dimensional objects. Solid models can be used to represent arbitrarily complex stratigraphy. The elevations defined by the solids are then extracted from the solids in a manner that preserves the continuous‐layer requirement imposed by MODFLOW. Two basic approaches are described: The first method adjusts the MODFLOW grid dimensions (layer elevations) to fit the solid model boundaries, and the second method creates a regular MODFLOW grid and adjusts the material properties to match the changes in stratigraphy. One of the main benefits of using solid models to define stratigraphy for MODFLOW models is that it provides a grid‐independent definition of the layer elevations that can be used to immediately re‐create the MODFLOW grid geometry after any change to the grid resolution.

  DOI：

  10.1111/j.1745-6584.2002.tb02504.x
• 作为产物：
  描述：

  4-氧代庚二酸二甲酯 在 氯仿 、 氯 、 N,N-二甲基苯胺 、 过氧化苯甲酰 作用下， 生成 dimethyl (2E,5E)-4-oxohepta-2,5-dienoate
  参考文献：
  名称：

  Sugiyama; Okuzumi, Nippon Kagaku Zasshi, 1958, vol. 79, p. 1563

  摘要：

  DOI：

文献信息

• On the Ring-Opening Reactions of the Furan Compounds. I. The Synthesis of 1,4-Pentadien-3-one-1, 5-dicarboxylic Acid from 2-Furanacrylic Acid
  作者：Hiroshi Midorikawa

  DOI：10.1246/bcsj.26.302

  日期：1953.6

  2-Furanacrylic acid gave 1,4-pentadien-3-one-1,5-dicarboxylic acid in a fairly good yield by treatment with aqueous hydrogen peroxide containing hydrochloric acid. This acid underwent the same photochemical change by direct sunlight as its methyl ester. This acid was reduced to γ-ketopimelic acid hydrazones of the acid by aluminium amalgam, and oxidised to fumaric and oxalic acids by potassium permanganate

  通过用含有盐酸的过氧化氢水溶液处理，2-呋喃丙烯酸以相当好的收率得到1,4-戊二烯-3-one-1,5-二羧酸。这种酸在阳光直射下经历了与其甲酯相同的光化学变化。该酸被铝汞齐还原为该酸的γ-酮吡咯酸腙，并被高锰酸钾氧化为富马酸和草酸。假设两个双键具有反式结构。得到酸和甲酯的苯腙。
• Asymmetric Synthesis of Complicated Bicyclic and Tricyclic Polypropanoatesvia the DoubleDiels-Alder Addition of 2,2′-Ethylidenebis[3,5-dimethylfuran]
  作者：Chiara Marchionni、Pierre Vogel

  DOI：10.1002/1522-2675(20010228)84:2<431::aid-hlca431>3.0.co;2-w

  日期：2001.2.28

  A new, non-iterative method for the asymmetric synthesis of long-chain and polycyclic polypropanoate fragments starting from 2,2'-ethylidenebis[3,5-dimethylfuran] (2) has been developed. Diethyl (2E,5E)-4-oxohepta-2,5-dienoate (6) added to 2 to give a single meso-adduct 7 containing nine stereogenic centers. Its desymmetrization was realized by hydroboration with (+)-IpcBH(2) (isopinocampheylborane), leading to diethyl (1S,2R,3S,4S,4aS,7R,8R,8aR,9aS,10R,10aR)-1,3,4,7,8,8a,9,9a-octahydro-3-hydroxy-2,4,5,7,10-pentamethyl-9-oxo-2H,10H-2,4a : 7,10a-diepoxyanthracene-1,8-dicarboxylate ((+)-8; 78% e.e.). Alternatively, 7 was converted to meso-(1R,2R,4R,4aR,5S,7S,8S,8aR,9aS,10s,10aS)-1,8-bis(acetoxymethyl)-1,8,8a,9a-tetrahydro-2,4,5,7,10-pentamethly-2H-10H-2,4a :7,10a-diepoxyanthracene-3,6,9(4H,5H,7H)-trione (32) that was reduced enantioselectively by BH3 catalyzed by methyloxazaborolidine 19 derived form L-diphenylprolinol giving (1S,2S,4S,4aS,5S,6R,7R,8R,8aS,9aR,10R,10aS)-1,8-bis(acetoxymethyl)-1,8,8a,9a-tetrahydro-6-hydroxy-2,4,5,7,10-pentamethyl-2H,10H-2,4a :7,10a-diepoxyanthracene-3,9(4H,7H)-dione ((-)-33; 90% e.e.). Chemistry was explored to carry out chemoselective 7-oxabicylo[2.2.1]heptanone oxa-ring openings and intra-ring C-C bond cleavage. Polycclic polypropanoates as (1R,2S,3R,4R,4aR,5S,6R,7S,8R,9R,10R,11S,12aR)-1-(ethoxy-carbonyl)-1,3,4,7,8,9,10,11,12,12a-decahydro-3,11-dihydroxy-2,4,5,7,9-pentamethyl-12-oxo-2H,5H-2,4a :6,9 :6,11-triepoxybenzocyclodecene-10,8-carbolactone (51), (1S,2R,3R,4R,4aS,5S,7S,8R,9R,10R,12S,12aS)-1,10-bis(acet-oxymethyl)tetradecahydro-8-(methoxymethoxy)-2,4,5,7,9-pentamethyl-3,9-bis[[2-(trimethylsilyl)ethoxy]methoxy)-6,11-epoxycyclodecene-4a,6,11,12-tetrol((+)-83), and (1R,2R,3R,4aR,4bR,6S,6R,7R,8R,8aS,9S,10aR)-3,5-bis(acetoxymethyl)-4a,8a-dihydroxy-1-(methoxymethoxy)-2,6,8,9,10a-pentamethyl-2,7-bis([2-(trimethylsilyl)-ethoxy]methoxy)dodecahydrophenanthrene-4,10-dione (85) were obtained in few synthetic steps.
• The synthesis of exo,exo-11-oxatetracyclo[4.4.1.0.2,507,10]undeca-3,8-diene. The stereochemistry of the tricyclo[6.2.0.03,6]decane derivative obtained by the photodimerisation of dimethyl trans,trans-penta-1,4-dien-3-one-1,5-dicarboxylate
  作者：N.E. Rowland、F. Sondheimer、G.A. Bullock、E. LeGoff、K. Grohmann

  DOI：10.1016/s0040-4039(00)89341-7

  日期：1970.1
• ZAIMA, TADATAKA;MATSUNO, CHIKASHI;MITSUHASHI, KEIRYO, J. CHEM. SOC. JAP., CHEM. AND IND. CHEM.,(1988) N 3, 363-366
  作者：ZAIMA, TADATAKA、MATSUNO, CHIKASHI、MITSUHASHI, KEIRYO

  DOI：——

  日期：——
• CROSSLINKERS BASED ON DIBENZALACETONE DERIVATIVES
  申请人：Eastman Chemical Company

  公开号：EP1140787B1

  公开（公告）日：2004-07-28