4-甲基托酚酮 | 583-80-2

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物 - 环庚三烯酮
• 中文名称: 4-甲基托酚酮
• 英文名称: 4-methyltropolone
• 英文别名: 2-hydroxy-4-methyl-2,4,6-cycloheptatrien-1-one；4-Methyl-tropolon；2-hydroxy-6-methylcyclohepta-2,4,6-trien-1-one
• CAS: 583-80-2
• 化学式: C₈H₈O₂
• 分子量: 136.15
• InChiKey: OTXSBWFUHZIFLR-UHFFFAOYSA-N

物化性质

• 沸点：
  190.42°C (rough estimate)
• 密度：
  1.0711 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-甲基托酚酮 在 1,4-二氧六环 、 喹啉 、 sodium hydroxide 、 selenium(IV) oxide 、 乙醚 、 铜 、 silver(l) oxide 作用下， 生成 环庚三烯酚酮
  参考文献：
  名称：

  Spectral characteristic of infrared radiations of some acupoint and non-acupoint areas in human arm surface

  摘要：

  Using infrared spectrum detective device, we experiment on Neiguan, Laogong and Hegu acupoints of seven adult volunteers as well as contrastive points beside ones. We get 63 infrared spectrums. The experiment outcome tells us that the differences of the Intensities among individuals are great, and so are the differences between acupoint and non-acupoint areas. However, the differences of spectral character are small, which indicates that infrared radiations of human body are based on the same biophysical fundament.

  DOI：

  10.1007/bf03182835
• 作为产物：
  描述：

  2-氯-4-甲基-2,4,6-环庚三烯-1-酮 在 氢氧化钾 作用下， 以 甲醇 、 乙醇 为溶剂， 生成 4-甲基托酚酮
  参考文献：
  名称：

  2-Tosyloxy-和 2-Chlorotropones 与肼、甲基肼和苯肼的反应

  摘要：

  2-tosyloxytropones 或 2-chlorotropones 与肼、甲基肼和苯肼的反应分别产生 2-hydrazinotropones、2-(α-methylhydrazino)-tropones 和 2-(β-phenylhydrazino)tropones。所有反应都是在托酮环的 C-2 位进行正常取代。没有观察到电影反应。肼的反应性按以下顺序降低：NH2NH2>CH3NHNH2>>PhNHNH2。

  DOI：

  10.1246/bcsj.52.2447

文献信息

• Stereo- and regiocontrolled hydroxylation of oxyallyl [4+3] cycloadducts. A concise synthesis of hinokitiol
  作者：Jae Chol Lee、Sung Yun Cho、Jin Kun Cha

  DOI：10.1016/s0040-4039(99)01589-0

  日期：1999.10

  Stereo- and regioselective hydroxylation of 8-oxabicyclo[3.2.1]oct-6-en-3-ones was achieved by the action of (diacetoxyiodo)benzene in methanolic potassium hydroxide (the Moriarty oxidation). Subsequent double elimination afforded a convenient preparation of substituted tropolones, as exemplified in a three-step synthesis of hinokitiol (1).

  通过（二乙酰氧基碘）苯在甲醇氢氧化钾中的作用（Moriarty氧化）实现了8-氧杂双环[3.2.1] oct-6-en-3-ones的立体和区域选择性羟基化。随后的双重消除提供了取代的对苯二酚的方便制备，如扁柏酚的三步合成中所举例说明的（1）。
• Substituted tropolone compounds, oral care compositions containing the same and methods of using the same
  申请人：——

  公开号：US20040018216A1

  公开（公告）日：2004-01-29

  The present invention relates to novel tropolone compounds of the present invention and to oral care compositions suitable for preventing or treating diseases or conditions of the oral cavity in warm-blooded animals including humans, comprising an oral care effective amount of at least one novel tropolone compounds, and a pharmaceutically acceptable oral carrier. This invention further relates to a method for preventing or treating diseases or conditions of the oral cavity in warm-blooded animals including humans, by applying an oral care effective amount of the oral care composition to the oral cavity.

  本发明涉及本发明的新型环己酮化合物以及适用于预防或治疗温血动物包括人类口腔疾病或状况的口腔护理组合物，包括口腔护理有效量的至少一种新型环己酮化合物和药用可接受的口腔载体。本发明还涉及一种方法，通过将口腔护理组合物的口腔护理有效量应用于口腔，预防或治疗温血动物包括人类口腔疾病或状况。
• Mannich condensations of tropolones
  作者：P. L. Pauson、P. B. Kelly、R. J. Porter

  DOI：10.1039/j39700001323

  日期：——

  4-Methyltropolone has been aminomethylated and thiomethylated in the 7-position. Tropolone and 5-isopropyltropolone suffer polysubstitution. Mass spectroscopic breakdown patterns of the products are discussed.

  4-甲基麦酚酮在7位被氨基甲基化和硫代甲基化。对pol酮和5-异丙基对pol酮遭受多取代。讨论了产物的质谱分解图。
• ORAL CARE COMPOSITIONS COMPRISING TROPOLONE COMPOUNDS AND ESSENTIAL OILS AND METHODS OF USING THE SAME
  申请人：——

  公开号：US20040018154A1

  公开（公告）日：2004-01-29

  The present invention relates to oral care compositions suitable for preventing or treating diseases or conditions of the oral cavity in warm-blooded animals including humans, comprising an oral care effective amount of at least one tropolone compound in combination with at least one essential oil, and a pharmaceutically acceptable oral carrier. This invention further relates to a method for preventing or treating diseases or conditions of the oral cavity in warm-blooded animals including humans, by applying an oral care effective amount of the oral care composition to the oral cavity.

  本发明涉及适用于预防或治疗温血动物，包括人类口腔腔内疾病或病症的口腔护理组合物，包括至少一种茚三酮化合物和至少一种精油的口腔护理有效量，以及药学上可接受的口腔载体。本发明还涉及一种方法，通过将口腔护理组合物的口腔护理有效量应用于口腔，预防或治疗温血动物，包括人类口腔腔内疾病或病症。
• Dipole Moments of Tropone, 2-Phenyltropone, Tropolone Methyl Ether and their Derivatives
  作者：Yukio Kurita、Shuichi Seto、Tetsuo Nozoe、Masaji Kubo

  DOI：10.1246/bcsj.26.272

  日期：1953.5

  The dipole moments of tropone, 2-phenyltropone, tropolone methyl ether and their derivatives were measured in benzene solution at 25°. The increase of moment of tropone over that of cycloheptanone was adequately explained by mesomeric effect and an additional effect due to the formation of cycloheptatriene ring. The latter effect was supported by the theoretical moment for heptafulvene. The moments

  托酚酮、2-苯基托酮、托酚酮甲醚及其衍生物的偶极矩在苯溶液中于25°测量。与环庚酮相比，托酮矩的增加可以通过中间体效应和由于形成环庚三烯环而产生的附加效应充分解释。后一种效应得到了七富烯的理论矩的支持。将各种导数的矩与理论数据进行了比较。它们之间的一致性证实了这些化合物中取代基位置的正确性，这些化合物已经从有机合成的角度确定或推断。托酚酮甲醚水合物的表观矩表明在苯中水合物分解成三个独立的分子。