2,7-dimethyl-oct-5-en-4-one | 68419-46-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,7-dimethyl-oct-5-en-4-one
• 英文别名: 2,7-Dimethyl-oct-5-en-4-on；2,7-Dimethyloct-5-en-4-one；(E)-2,7-dimethyloct-5-en-4-one
• CAS: 68419-46-5
• 化学式: C₁₀H₁₈O
• mdl: MFCD00137314
• 分子量: 154.252
• InChiKey: CZOUKEVZSCNCAE-AATRIKPKSA-N

物化性质

• 沸点：
  199-200 °C
• 密度：
  0.8412 g/cm3
• LogP：
  2.851 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.7
• 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：

  2,7-dimethyl-oct-5-en-4-one 生成 异戊酸
  参考文献：
  名称：

  Powell; Hagemann, Journal of the American Chemical Society, 1944, vol. 66, p. 374

  摘要：

  DOI：
• 作为产物：
  描述：

  6-羟基-2,7-二甲基辛烷-4-酮 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 2,7-dimethyl-oct-5-en-4-one
  参考文献：
  名称：

  Sequential "Bis-Michael" Additions of Dienolates with C60: Rapid Access to Sterically Congested Buckminsterfullerene Derivatives with Defined Stereochemistry

  摘要：

  DOI：

  10.1021/jo00115a002

文献信息

• Perfumery compounds and their preparation
  申请人：BUSH BOAKE ALLEN Limited

  公开号：EP0141569A2

  公开（公告）日：1985-05-15

  Useful perfumery compounds have the formula where there is a double bond in one of the 5,6 or 6,7 or 7,8 positions. The compounds may be made by reaction of 2-methyl-pentan-4-one with isobutyraldehyde followed by dehydration, preferably in the presence of a weak acid.

  2 甲基戊-4-酮与异丁醛反应，然后脱水，最好是在弱酸存在的情况下。
• Method for producing cyclopentadienes
  申请人：NIPPON PETROCHEMICALS CO., LTD.

  公开号：EP0705812A1

  公开（公告）日：1996-04-10

  A method for producing cyclopentadienes which comprises the step of cyclodehydration of an unsaturated carbonyl compound having a specific chemical structures in a vapor phase in the presence of a specific solid acid catalyst. The cyclopentadienes of the invention can be produced in a high yield from inexpensive starting materials through a simplified reaction process and are useful as intermediate compounds for organic synthesis.

  一种生产环戊二烯的方法，包括在特定固体酸催化剂存在下，在气相中对具有特定化学结构的不饱和羰基化合物进行环脱水反应的步骤。本发明的环戊二烯可以用廉价的起始原料，通过简化的反应过程，以较高的产率生产出来，可用作有机合成的中间化合物。
• Perfume compositions
  申请人：THE PROCTER & GAMBLE COMPANY

  公开号：EP1072673A2

  公开（公告）日：2001-01-31

  There is provided a laundry and cleaning composition comprising a bleaching system and a selected perfume composition, wherein the perfume composition comprises perfume ingredients selected from the classes of unsaturated perfume ingredients of ester, ether, alcohol, aldehyde, ketone, nitrile, lactone, schiff-bases, terpenes and derivatives thereof, cyclic alkene, cyclic oxide, oxime, and mixtures thereof. Also provided herein is the perfume composition, wherein the amount of unsaturated materials represents at least 40% by weight of the perfume composition.

  本发明提供了一种洗衣和清洁组合物，该组合物包括漂白系统和选定的香水组合物，其中香水组合物包括选自酯、醚、醇、醛、酮、腈、内酯、裂烷基、萜烯及其衍生物、环烯、环氧化物、肟及其混合物等不饱和香水成分类别的香水成分。本文还提供了香水组合物，其中不饱和材料的量占香水组合物重量的至少 40%。
• Optimizing the Binding of Fullerene Inhibitors of the HIV-1 Protease through Predicted Increases in Hydrophobic Desolvation
  作者：Simon H. Friedman、Padma S. Ganapathi、Yves Rubin、George L. Kenyon

  DOI：10.1021/jm970689r

  日期：1998.6.1

  We have developed and applied a computational strategy to increase the affinity of fullerene-based inhibitors of the HIV protease. The result is a similar to 50-fold increase in affinity from previously tested fullerene compounds. The strategy is based on the design of derivatives which may potentially increase hydrophobic desolvation upon complex formation, followed by the docking of the hypothetical derivatives into the HIV protease active site and assessment of the model complexes so formed. The model complexes are generated by the program DOCK and then analyzed for desolvated hydrophobic surface. The amount of hydrophobic surface desolvated was compared with a previously tested compound, and if this amount was significantly greater, it was selected as a target. Using this approach, two targets were identified and synthesized, using two different synthetic approaches: a diphenyl C-60 alcohol (5) based on a cyclopropyl derivative of Bingel (Chem. Ber. 1993, 226, 1957-1959) and a diisopropyl cyclohexyl C-60 alcohol (4a) as synthesized by Ganapathi et al. (J. Org. Chem. 1995, 60, 2954-2955). Both showed tighter binding than the originally tested compound (diphenethylaminosuccinate methano-C-60, K-i = 5 mu M) with K-i values of 103 and 150 nM, respectively. In addition to demonstrating the utility of this approach, it shows that simple modification of fullerenes can result in high-affinity ligands of the HIV protease, for which they are highly complementary in structure and chemical nature.
• Maciagiewicz; Dybowski; Skowronska, Polish Journal of Chemistry, 2005, vol. 79, # 3, p. 515 - 523
  作者：Maciagiewicz、Dybowski、Skowronska

  DOI：——

  日期：——