29412-62-2

• 常用中文名：立方烷-1,4-二甲酸二甲酯
• 常用英文名：Dimethyl 1,4-cubanedicarboxylate
• CAS号：29412-62-2
• 分子式：C₁₂H₁₂O₄
• 分子量：220.22100
• 发布时间：2018-06-14 00:37:10
• 更新时间：2026-07-03 01:09:20

名称

• 中文名: 1,4-立方烷二甲酸二甲酯
• 英文名: dimethyl cubane-1,4-dicarboxylate
• 中文别名: 二甲基(1S,2R,5S,6S)-立方烷-1,4-二羧酸酯; 立方烷二羟酸二甲酯; 1,4-立方烷二甲酸甲酯; 1,4-双(甲氧羰基)立方烷; 1,4-立方烷二羧酸二甲酯; 立方烷二羧酸二甲酯
• 英文别名: BM440; Pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicboxylicacid, 1,4-dimethyl ester; dimethylcubane-1,4-dicboxylate; 1,4-cubanedicboxylic acid dimethyl*ester; Dimethyl(1R,2R,3S,4S,5S,6R,8S)-cubane-1,4-dicboxylate; DIMETHYL 1,4-CUBANEDICBOXYLATE; 1,8-dimethyl cubane-1,8-dicboxylate; 1,4-Dimethyl pentacyclo[4.2.0.02,5.03,8.04,7]octan-1,4-dicboxylate; dimethyl (1s,2R,5s,6S)-cubane-1,4-dicboxylate; 1,4-cubanedicarboxylic acid dimethyl ester; Cubane-1,4-dicarboylic acid dimethyl ester; 1,4-dicarbomethoxycubane; 1,4-Bis(methoxycbonyl)cubane; 1,4-Dimethyl pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicboxylate; Dimethyl (1R,2R,3S,4S,5S,6R,8S)-cubane-1,4-dicboxylate; Cubane-1,4-dicboxylic acid dimethyl ester; pentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicboxylicacid,dimethylester; J-29412; dimethylpentacyclo[4.2.0.02,5.03,8.04,7]octane-1,4-dicboxylate

物化性质

• 密度: 1.684 g/cm3
• 沸点: 270ºC at 760 mmHg
• 熔点: 163-165ºC(lit.)
• 分子式: C₁₂H₁₂O₄
• 分子量: 220.22100
• 闪点: 131.3ºC
• 精确质量: 220.07400
• PSA: 52.60000
• LogP: 0.07040
• 蒸汽压: 0.00702mmHg at 25°C
• 折射率: 1.704
• 储存条件: 室温
• 计算化学:

  1.疏水参数计算参考值（XlogP）:0

  2.氢键供体数量:0

  3.氢键受体数量:4

  4.可旋转化学键数量:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积:52.6

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:382

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

安全

• 安全声明 (欧洲): 22-24/25

合成路线

67-56-1 32846-66-5 ~29% 29412-62-2

文献：Falkiner, Michael J.; Littler, Stuart W.; McRae, Kenneth J.; Savage, G. Paul; Tsanaktsidis, John Organic Process Research and Development, 2013 , vol. 17, # 12 p. 1503 - 1509

176-32-9 ~% 29412-62-2

文献：Beinat, Corinne; Banister, Samuel D.; Hoban, Jane; Tsanaktsidis, John; Metaxas, Athanasios; Windhorst, Albert D.; Kassiou, Michael Bioorganic and Medicinal Chemistry Letters, 2014 , vol. 24, # 3 p. 828 - 830

25834-49-5 ~% 29412-62-2

文献：Beinat, Corinne; Banister, Samuel D.; Hoban, Jane; Tsanaktsidis, John; Metaxas, Athanasios; Windhorst, Albert D.; Kassiou, Michael Bioorganic and Medicinal Chemistry Letters, 2014 , vol. 24, # 3 p. 828 - 830

32846-66-5 ~73% 29412-62-2

文献：Beinat, Corinne; Banister, Samuel D.; Hoban, Jane; Tsanaktsidis, John; Metaxas, Athanasios; Windhorst, Albert D.; Kassiou, Michael Bioorganic and Medicinal Chemistry Letters, 2014 , vol. 24, # 3 p. 828 - 830

32846-64-3 ~% 29412-62-2

文献：Beinat, Corinne; Banister, Samuel D.; Hoban, Jane; Tsanaktsidis, John; Metaxas, Athanasios; Windhorst, Albert D.; Kassiou, Michael Bioorganic and Medicinal Chemistry Letters, 2014 , vol. 24, # 3 p. 828 - 830

120-92-3 ~% 29412-62-2

文献：Beinat, Corinne; Banister, Samuel D.; Hoban, Jane; Tsanaktsidis, John; Metaxas, Athanasios; Windhorst, Albert D.; Kassiou, Michael Bioorganic and Medicinal Chemistry Letters, 2014 , vol. 24, # 3 p. 828 - 830

67-56-1 60462-24-0 ~% 29412-62-2

文献：Irngartinger, Hermann; Strack, Stefan; Gredel, Frank Liebigs Annales, 1996 , # 3 p. 311 - 315