3-Tert-butyl-5-(4-methoxyphenyl)cyclohexa-3,5-diene-1,2-dione | 60647-25-8

• 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-Tert-butyl-5-(4-methoxyphenyl)cyclohexa-3,5-diene-1,2-dione
• CAS: 60647-25-8
• 化学式: C₁₇H₁₈O₃
• 分子量: 270.328
• InChiKey: WNZZIPJBYGPDJI-UHFFFAOYSA-N

物化性质

• 熔点：
  144-147 °C
• 沸点：
  397.2±42.0 °C(Predicted)
• 密度：
  1.143±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  copper(II) perchlorate hexahydrate 、 potassium hydrotris(3-cumenyl-5-methylpyrazolyl)borate 、 3-Tert-butyl-5-(4-methoxyphenyl)cyclohexa-3,5-diene-1,2-dione 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Substituent Effects on Exchange Coupling:  5-Aryl-Substituted Semiquinones and Their Complexes with Mn^II and Cu^II

  摘要：

  A series of functionalized radical anion semiquinone (SQ-Ar) ligands and their Mn-II- and Cu(II)hydro-tris(3-cumenyl-5-methylpyrazolyl)borate (Tp(Cum,Me)M(II)) complexes were prepared and characterized. The semiquinone ligands have substituted phenyl rings (Ar = -C6H5NO2, -C6H5OMe, -C6H5-tert-Bu, etc.) attached to the SQ 5-position. Despite the "remoteness" of the phenyl ring substituents, the M-II-SQ exchange parameters, J, were found to vary nearly 3-fold. Attempts to quantify the substituent effects on J are complicated by the fact that not all complexes could be structurally characterized. As such, substituent effects and phenyl-ring torsion angles could conspire to produce the observed variation in J values. Although there is no clear trend in the J values as a function of SQ substituent for the Mn-II complexes, for the Cu-II complexes, electron-withdrawing substituents on the phenyl ring have greater ferromagnetic J values than the Cu-II complexes of SQ ligands with electron-donating substituents. This trend suggests a FM contribution from MLCT excited states in the copper complexes.

  DOI：

  10.1021/ic061807g
• 作为产物：
  描述：

  2,6-di-t-butyl-4-(4-methoxyphenyl)phenol 在 Co-catalyst 氧气 、 对甲苯磺酸 作用下， 以 二氯甲烷 为溶剂， 生成 3-Tert-butyl-5-(4-methoxyphenyl)cyclohexa-3,5-diene-1,2-dione
  参考文献：
  名称：

  Synthesis of 4-Aryl-2,6-di-t-butyl-6-hydroperoxy-1-oxo-2,4-cyclohexadienes and their Conversion to the Correspondingo-Benzoquinones

  摘要：

  DOI：

  10.1055/s-1977-24353

文献信息

• Co(salen)-Catalyzed <i>tert</i>-Butyl Hydroperoxide Oxidation of <i>tert-</i>Butylphenols Bearing an Unsaturated Side Chain
  作者：Kazushige Maruyama、Takahiro Kusukawa、Takahiro Mashino、Akira Nishinaga

  DOI：10.1021/jo950944k

  日期：1996.1.1

  Co(salen)-catalyzed oxidation of 2,4- and 2,6-di-tert-butylphenols bearing an unsaturated side chain, with tert-butyl hydroperoxide (TBHP) in CH2Cl2 at rt, results predominantly in the formation of tert-butylperoxylated products. The position of tert-butylperoxylation depends on the nature of the unsaturated side chain: predominantly the ortho position for 4-alkynyl-2,6-di-tert-butylphenols, the side chain for 4-alkenyl-2,6-di-tert-butylphenols, and the para position for 4-cyano- or 4-(1-methoxyimino)alkyl-2,6-di-tert-butylphenols as well as 2-alkynyl-, 2-alkenyl-, and 2-cyano-4,6-di-tert-butylphenols. The ortho tert-butylperoxylated products arise mainly from initially formed para tert-butylperoxylated products, by migration of the tert-butylperoxy group.
• Synthesis of 4-Aryl-2,6-di-<i>t</i>-butyl-6-hydroperoxy-1-oxo-2,4-cyclohexadienes and their Conversion to the Corresponding<i>o</i>-Benzoquinones
  作者：Akira NISHINAGA、Kanji NISHIZAWA、Haruo TOMITA、Teruo MATSUURA

  DOI：10.1055/s-1977-24353

  日期：——
• GASH DIANA M.; WOODGATE PAUL D., AUST. J. CHEM., 1979, 32, NO 8, 1863-1867
  作者：GASH DIANA M.、 WOODGATE PAUL D.

  DOI：——

  日期：——
• NISHINADA AKIRA; NISHIZAWA KANJA; TOMITA HARUO; MATSUURA TERUO, SYNTHESIS, 1977, NO 4, 270-272
  作者：NISHINADA AKIRA、 NISHIZAWA KANJA、 TOMITA HARUO、 MATSUURA TERUO

  DOI：——

  日期：——
• NISHINAGA A.; NAKAMURA K.; MATSUURA T.; RIEKER A.; KOCH D., TETRAHEDRON LETT., 1978, NO 38, 3597-3600
  作者：NISHINAGA A.、 NAKAMURA K.、 MATSUURA T.、 RIEKER A.、 KOCH D.

  DOI：——

  日期：——