3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one | 52670-94-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
• 英文别名: (6R)-4-megastigmen-3,9-dione；4-megastigmene-3,9-dione；4-megastigmen-3,9-dione；3-oxo-7,8-dihydro-α-ionone；4-Megastigmen-3,9-dion；(4R)-3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
• CAS: 52670-94-7
• 化学式: C₁₃H₂₀O₂
• 分子量: 208.301
• InChiKey: GSTVTHMQXVKNQF-LBPRGKRZSA-N

物化性质

• 沸点：
  307.3±21.0 °C(Predicted)
• 密度：
  0.945±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.69
• 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：

  3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one 生成 1,1,6-trimethyl-3-oxo-1,2,3,7,8,8a-hexahydronaphthalene
  参考文献：
  名称：

  TUTORSKAYA, O. O.;EHLSHBERG, M. E.;YAMPOLSKIJ, YU. YU.;KARASEV, YU. Z.;MI+, ZH. ORGAN. XIMII, 26,(1990) N, S. 294-298

  摘要：

  DOI：
• 作为产物：
  描述：

  4-(3-羟基丁基)-3,5,5-三甲基环己-2-烯-1-酮 在 manganese(IV) oxide 作用下， 以 氯仿 为溶剂， 反应 6.0h， 以2 mg的产率得到3,5,5-trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
  参考文献：
  名称：

  Structure elucidation and phytotoxicity of C13 nor-isoprenoids from Cestrum parqui

  摘要：

  Twelve C-13 nor-isoprenoids have been isolated from the leaves of Cestrum parqui (Solanaceae). The structure (2R,6R,9R)-2,9-dihydroxy-4-megastigmen-3-one has been assigned to the new compound. All the structures have been determined by spectroscopic means and chemical correlations. The compounds showed phytotoxic effect on the germination and growth of Lactuca sativa L. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.phytochem.2003.11.018

文献信息

• TUTORSKAYA, O. O.;EHLSHBERG, M. E.;YAMPOLSKIJ, YU. YU.;KARASEV, YU. Z.;MI+, ZH. ORGAN. XIMII, 26,(1990) N, S. 294-298
  作者：TUTORSKAYA, O. O.、EHLSHBERG, M. E.、YAMPOLSKIJ, YU. YU.、KARASEV, YU. Z.、MI+

  DOI：——

  日期：——
• Structure elucidation and phytotoxicity of C13 nor-isoprenoids from Cestrum parqui
  作者：Brigida D'Abrosca、Marina DellaGreca、Antonio Fiorentino、Pietro Monaco、Palma Oriano、Fabio Temussi

  DOI：10.1016/j.phytochem.2003.11.018

  日期：2004.2

  Twelve C-13 nor-isoprenoids have been isolated from the leaves of Cestrum parqui (Solanaceae). The structure (2R,6R,9R)-2,9-dihydroxy-4-megastigmen-3-one has been assigned to the new compound. All the structures have been determined by spectroscopic means and chemical correlations. The compounds showed phytotoxic effect on the germination and growth of Lactuca sativa L. (C) 2003 Elsevier Ltd. All rights reserved.