5-Hydroxymethyl-2,6-dimethyl-hepta-1,6-dien-3-one | 133872-75-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-Hydroxymethyl-2,6-dimethyl-hepta-1,6-dien-3-one
• 英文别名: 5-(hydroxymethyl)-2,6-dimethylhepta-1,6-dien-3-one
• CAS: 133872-75-0
• 化学式: C₁₀H₁₆O₂
• 分子量: 168.236
• InChiKey: ROCVMFYICNMJSM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.71
• 重原子数：
  12.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  37.3
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  5-Hydroxymethyl-2,6-dimethyl-hepta-1,6-dien-3-one 、 3,5-二硝基苯甲酰氯 在 三乙胺 作用下， 以 乙醚 为溶剂， 反应 1.0h， 以53%的产率得到3,5-Dinitro-benzoic acid 2-isopropenyl-5-methyl-4-oxo-hex-5-enyl ester
  参考文献：
  名称：

  Irregular monoterpene constituents of Artemisia tridentata cana. The isolation, characterization, and synthesis of two new chrysanthemyl derivatives

  摘要：

  The neutral pentane extract of the leaves and flower heads of Artemisia tridentata cana was found to contain two new naturally occurring chrysanthemyl derivatives 21a and 22a in addition to several previously characterized monoterpenes. The structures of these compounds have been established by spectral and chemical means including synthesis. In the process of establishing these structures it was found that lavandulyl skeletal artifacts were formed. The structures of these artifacts were also established by chemical and spectral means.

  DOI：

  10.1021/jo00014a023
• 作为产物：
  描述：

  tert-Butyl-[2-(3,3-dimethyl-oxiranylmethyl)-3-methyl-but-3-enyloxy]-dimethyl-silane 在 manganese(IV) oxide 、 四丁基氟化铵 、 aluminum isopropoxide 作用下， 以 四氢呋喃 、 正己烷 、 甲苯 为溶剂， 反应 22.0h， 生成 5-Hydroxymethyl-2,6-dimethyl-hepta-1,6-dien-3-one
  参考文献：
  名称：

  Irregular monoterpene constituents of Artemisia tridentata cana. The isolation, characterization, and synthesis of two new chrysanthemyl derivatives

  摘要：

  The neutral pentane extract of the leaves and flower heads of Artemisia tridentata cana was found to contain two new naturally occurring chrysanthemyl derivatives 21a and 22a in addition to several previously characterized monoterpenes. The structures of these compounds have been established by spectral and chemical means including synthesis. In the process of establishing these structures it was found that lavandulyl skeletal artifacts were formed. The structures of these artifacts were also established by chemical and spectral means.

  DOI：

  10.1021/jo00014a023

文献信息

• EPSTEIN, WILLIAM W.;KLOBUS, MICHAEL A.;EDISON, ARTHUR S., J. ORG. CHEM., 56,(1991) N4, C. 4451-4456
  作者：EPSTEIN, WILLIAM W.、KLOBUS, MICHAEL A.、EDISON, ARTHUR S.

  DOI：——

  日期：——