中文名可可碱英文名Theobromine别名可可碱咖啡碱柯柯豆碱可可豆碱可可碱(标准品)可可碱溶液,100PPM可可碱, 支气管扩张剂和血管扩张剂3,7-二氢-3,7-二甲基-1H-嘌呤-2,6-二酮英文别名83-67-0sc15090SC SantheoseTeobrominTheobromineDiurobromine3,7-dimethyl-xanthin3,7-Dimethyl-xanthine3,7-dihydro-3,7-dimethyl-1h-purine-6-dione3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione3,7-Diméthyl-3,7-dihydro-1H-purine-2,6-dione6-dione,3,7-dihydro-3,7-dimethyl-1H-Purine-25-26-13-00553 (Beilstein Handbook Reference)1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-CAS83-67-0EINECS化学式C7H8N4O2分子量180.16InChIInChI=1/C7H10N4O2/c(10)6(12)9-7(13)11(5)2/h3,7,13H,1-2H3,(H,9,12)InChIKeyYAPAOYSA-N密度1.50熔点345-350°C沸点312.97°C (rough estimate)闪点290-295°C水溶性slightly soluble,溶解度H2O: slightly soluble折射率1.6700 (estimate)酸度系数7.89(at 18℃)存储条件Inert atmosphere,Room Temperature外观solid颜色whiteMerck14,9282BRN16464物化性质白色针状结晶或结晶性粉末，味苦。巧克力的主要苦味成分。熔点357℃，在290～295℃时升华。水中的溶解度约0.05%，在热水中约0.66%，在95%的乙醇中约0.045%，溶于碱溶液和浓酸中。甲基化后即为咖啡因。有兴奋和利尿作用。