可可碱（CAS 83-67-0）：分子式 C7H8N4O2、分子量 180.16。
| CAS号 | 83-67-0 |
|---|---|
| 分子式 | C7H8N4O2 |
| 分子量 | 180.16 |
| 熔点 | 675 °F (NTP, 1992) |
| 沸点 | Sublimes 290-295 °C |
| LogP | -0.78 |
| 应用领域 | Uses: CIR ingredient: Theobromine、MEDICATION、MEDICATION (VET)、Theobromine is used principally to make caffeine. Formerly、theobromine and its derivatives were used in diuretics、myocardial stimulants、vasodilators and smooth muscle relaxants. Theobromine salts (calcium salicylate、sodium salicylate and sodium acetate) were used previously to dilate coronary arteries at doses of 300 to 600 mg per day. There is no current therapeutic use of theobromine.、Reported uses (ppm):、Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association、1994) [Table#6920]、Use (kg、approx.) in Germany (2009): >10、Consumption (g per capita、approx.) in Germany (2009): 0.000122、Calculated removal (%): 75.1、Use Classification: Cosmetics -> Skin conditioning、Pharmaceuticals、Methods of Manufacturing: ... Extracted from the hulls of cacao beans which contains 0.7-1.2%、Formulations、Preparations: Double salt or mixture of calcium theobromine and calcium salicylate. Contains no less than 44% theobromine.、Calcium salicyclate、Equimolar mixture of sodium theobromine and sodium acetate、containing 1 H2O. Theobromine 59.6%、anhydrous sodium acetate 27.1%.、Sodium acetate、Equimolar mixture of sodium theobromine and sodium salicylate、containing 1H2O. Theobromine 47.3%、sodium salicylate 42.1%.、Sodium salicylate、General Manufacturing Information: 1H-Purine-2、6-dione、3、7-dihydro-3、7-dimethyl-: ACTIVE、Alkaloid found in cocoa and chocolate products. |
登记用途：Uses: CIR ingredient: Theobromine、MEDICATION、MEDICATION (VET)、Theobromine is used principally to make caffeine. Formerly、theobromine and its derivatives were used in diuretics、myocardial stimulants、vasodilators and smooth muscle relaxants. Theobromine salts (calcium salicylate、sodium salicylate and sodium acetate) were used previously to dilate coronary arteries at doses of 300 to 600 mg per day. There is no current therapeutic use of theobromine.、Reported uses (ppm):、Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association、1994) [Table#6920]、Use (kg、approx.) in Germany (2009): >10、Consumption (g per capita、approx.) in Germany (2009): 0.000122、Calculated removal (%): 75.1、Use Classification: Cosmetics -> Skin conditioning、Pharmaceuticals、Methods of Manufacturing: ... Extracted from the hulls of cacao beans which contains 0.7-1.2%、Formulations、Preparations: Double salt or mixture of calcium theobromine and calcium salicylate. Contains no less than 44% theobromine.、Calcium salicyclate、Equimolar mixture of sodium theobromine and sodium acetate、containing 1 H2O. Theobromine 59.6%、anhydrous sodium acetate 27.1%.、Sodium acetate、Equimolar mixture of sodium theobromine and sodium salicylate、containing 1H2O. Theobromine 47.3%、sodium salicylate 42.1%.、Sodium salicylate、General Manufacturing Information: 1H-Purine-2、6-dione、3、7-dihydro-3、7-dimethyl-: ACTIVE、Alkaloid found in cocoa and chocolate products.。
可可碱 是一种化工化合物，登记 CAS 号为 83-67-0，分子式 C7H8N4O2（分子量 180.16）。
登记 CAS 号：83-67-0
其分子式 C7H8N4O2 由 7 个碳、8 个氢、4 个氮、2 个氧 组成。
别名/同义词：可可碱 · Theobromine
可可碱 的 CAS 登记号为 83-67-0。
分子式 C7H8N4O2，分子量 180.16。
别名/同义词：可可碱、Theobromine。
登记用途：Uses: CIR ingredient: Theobromine、MEDICATION、MEDICATION (VET)、Theobromine is used principally to make caffeine. Formerly、theobromine and its derivatives were used in diuretics、myocardial stimulants、vasodilators and smooth muscle relaxants. Theobromine salts (calcium salicylate、sodium salicylate and sodium acetate) were used previously to dilate coronary arteries at doses of 300 to 600 mg per day. There is no current therapeutic use of theobromine.、Reported uses (ppm):、Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association、1994) [Table#6920]、Use (kg、approx.) in Germany (2009): >10、Consumption (g per capita、approx.) in Germany (2009): 0.000122、Calculated removal (%): 75.1、Use Classification: Cosmetics -> Skin conditioning、Pharmaceuticals、Methods of Manufacturing: ... Extracted from the hulls of cacao beans which contains 0.7-1.2%、Formulations、Preparations: Double salt or mixture of calcium theobromine and calcium salicylate. Contains no less than 44% theobromine.、Calcium salicyclate、Equimolar mixture of sodium theobromine and sodium acetate、containing 1 H2O. Theobromine 59.6%、anhydrous sodium acetate 27.1%.、Sodium acetate、Equimolar mixture of sodium theobromine and sodium salicylate、containing 1H2O. Theobromine 47.3%、sodium salicylate 42.1%.、Sodium salicylate、General Manufacturing Information: 1H-Purine-2、6-dione、3、7-dihydro-3、7-dimethyl-: ACTIVE、Alkaloid found in cocoa and chocolate products.。
可可碱（CAS 83-67-0）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 83-67-0 |
|---|---|
| PubChem CID | 5429 |
| Molecular formula | C7H8N4O2 |
| IUPAC name | 3,7-dimethylpurine-2,6-dione |
| UNII (FDA) | OBD445WZ5P |
| FEMA number | 3591 |
| Molecular Weight | 180.16 |
|---|---|
| XLogP3 | -0.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 180.06472551 |
| Monoisotopic Mass | 180.06472551 |
| Topological Polar Surface Area | 67.2 |
| Heavy Atom Count | 13 |
| Boiling Point | Sublimes 290-295 °C |
|---|---|
| Melting Point | 675 °F (NTP, 1992) |
| Melting Point | 357 |
| Melting Point | 357 °C |
| Solubility | 330 |
| Solubility | In water, 330 mg/L at 25 °C |
| Solubility | 0.33 mg/mL at 25 °C |
| LogP | -0.78 |
| LogP | log Kow = -0.78 |
| LogP | -0.82 |
theobromine; 83-67-0; 3,7-Dimethylxanthine; Diurobromine; Theosalvose; Santheose; Teobromin; Theostene; 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione; Thesal; 3,7-dimethylpurine-2,6-dione; Xantheose; FEMA No. 3591; 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione; Theobrominum; 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents Scientific procedures At the notifier's request, FDA ceased to evaluate this notice Theocorp Holding Company, LLC |
|---|
| Reported hazard statements | H302 (98.6%), H319 (47.7%), H351 (28.5%), H341, H360, H370 |
|---|
H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (47.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Theobromine · CAS 83-67-0 · C7H8N4O2. UNII OBD445WZ5P. Boiling Point: Sublimes 290-295 °C; Melting Point: 675 °F (NTP, 1992); Melting Point: 357.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Theobromine