1,3,7-trimethylpurine-2,6-dione (CAS 95789-13-2) — formula C8H10N4O2, molecular weight 194.19; category organic chemicals.
| CAS Number | 95789-13-2 |
|---|---|
| Molecular Formula | C8H10N4O2 |
| Molecular Weight | 194.19 |
| Melting Point | 460 °F (NTP, 1992) |
| Boiling Point | 178 |
| LogP | -0.1 |
| Applications | Uses: CIR ingredient: Caffeine, Occurs naturally in tea leaves, coffee beans, cocoa beans, mate leaves, guarana paste, and kola nuts, [Merck Index] Used in beverages, cardiac and respiratory stimulants, and diuretics, [HSDB] Also used in cosmetics, [eChemPortal: SIDSUNEP], For caffeine (USEPA, OPP Pesticide Code: 000660) there are 0 labels match., SRP: Not registered for current use in the U.S., but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses., Beverages, medicine, Caffeine is a substance in wide use. It is predominantly used in the food sector and pharma sector (80% and 16% rspectively). A smaller part is used in cosmetics (3%) or in technical applications (1%). Furthermore caffeine is a naturally occurring substance in various plant species (e.g. 0.9 to 2.6% in green coffee beans). It is a component in coffee, tea and cocoa., Stimulant for central nervous and respiratory systems, cardiac and respiratory stimulant, diuretic, For more Uses (Complete) data for CAFFEINE (7 total), please visit the HSDB record page., Caffeine is a central nervous system (CNS) stimulant, having the effect of temporarily warding off drowsiness and restoring alertness. For management of fatigue, orthostatic hypotension, and for the short term treatment of apnea of prematurity in infants., Use Classification: Natural products -> Stimulants -> Nervous System -> Psychoanaleptics -> Psycostimulants, agents used for ADHD and nootropics -> Xanthine derivatives, Cosmetics -> Skin conditioning, Household Products: Cosmetics product ingredient: Caffeine, Source: Caffeine is a chemical that occurs naturally in the coffee plant and tea bush. It acts as a stimulant drug and is used to reduce fatigue and restore alertness. Manufacturers may add caffeine to cosmetics as a skin conditioner or to reduce redness or puffiness., Potential health impacts: The major routes of exposure to caffeine in cosmetics are ingestion or skin absorption. Recommendations on caffeine consumption have focused on ingestion of caffeine in food and drinks, not cosmetics. In 2010, the American College of Obstetricians and Gynecologists (ACOG) issued a committee opinion stating that moderate caffeine consumption during pregnancy does not increase the risk of miscarriage or preterm birth. However, some studies suggest that mothers who consume moderate to high levels of caffeine during pregnancy may have a baby who weighs less than expected at birth. The International Agency for Research on Cancer (IARC) does not categorize caffeine as a human or animal carcinogen. Caffeine is not listed by California Proposition 65 as a carcinogen or reproductive toxin., Product count: 71, Information on 22 consumer products that contain Caffeine in the following categories is provided:, • Personal Care, Methods of Manufacturing: Usually obtained from tea dust in which it is present up to 5% or as a by-product from the manufacture of caffeine-free coffee, synthetically prepared starting with dimethylurea and malonic acid., Caffeine occurs naturally in tea and coffee, but is prepared synthetically for commercial drug use., Caffeine is isolated by solvent extraction from green coffee beans and tea leaves. The Zosel high-pressure extraction process is a more sophisticated procedure involving supercritical carbon dioxide, resulting in mild, selective, and toxicologically safe decaffeination., Caffeine may be isolated from tea or coffee by boiling with water in the presence of lime or magnesium oxide, which serves to precipitate the tannins and some of the coloring matter. After filtration, the crude caffeine that separates in recrystallized from hot water after treatment with decolorizing charcoal. A source of the commercial supply is tea dust or sweepings. Increasing quantities of caffeine are now obtained as a byproduct in the manufacture of "decaffeinized coffee.", Formulations, Preparations: Grades: Technical, USP, FCC, Nodoz Keep Alert Tablets contain 100% caffeine in each tablet, Vivarin contains 200 mg caffeine alkaloid and 150 mg dextrose in each tablet, Table: Caffeine Preparations [Table#11], For more Formulations, Preparations (Complete) data for CAFFEINE (6 total), U.S. Production: 1H-Purine-2, 6-dione, 3, 7-dihydro-1, 7-trimethyl- is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and, or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B, 51FR21438)., Production volumes for non-confidential chemicals reported under the Inventory Update Rule.[Table#17], Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: 1H-Purine-2, 7-trimethyl-. Aggregated National Production Volume: < 500, 000 pounds., Non-confidential 2012 Chemical Data Reporting (CDR) information on the production and use of chemicals manufactured or imported into the United States. Chemical: 1H-Purine-2, 7-trimethyl-. National Production Volume: 422, 806 lb, yr., U.S. Imports: (1972) 9.37X10+5 grams, (1975) 7.1X10+9 grams, (1984) 1.74x10+9 g, U.S. Exports: (1984) 4.30x10+8 g, Caffeine and deriv, General Manufacturing Information: 1H-Purine-2, 7-trimethyl-: ACTIVE, Caffeine is thermally stable, and only a small part of the quantity present in the raw bean is lost by sublimation during roasting. About 85% passes into the domestic brew and almost 100% into industrial extracts. The caffeine content of industrial extracts varies between 3.0 and 5.1% (dry basis) for spray-dried powders, which usually contain mainly Robustas, and between 2.5 and 3.7% for milder freeze-dried products, which contain more Arabicas., Caffeine is present in amounts of about 100-150 mg, 180 mL of brewed coffee, 60-80 mg, 180 mL of inst |
| Category | Organic Chemicals |
Documented applications: Uses: CIR ingredient: Caffeine, Occurs naturally in tea leaves, coffee beans, cocoa beans, mate leaves, guarana paste, and kola nuts, [Merck Index] Used in beverages, cardiac and respiratory stimulants, and diuretics, [HSDB] Also used in cosmetics, [eChemPortal: SIDSUNEP], For caffeine (USEPA, OPP Pesticide Code: 000660) there are 0 labels match., SRP: Not registered for current use in the U.S., but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses., Beverages, medicine, Caffeine is a substance in wide use. It is predominantly used in the food sector and pharma sector (80% and 16% rspectively). A smaller part is used in cosmetics (3%) or in technical applications (1%). Furthermore caffeine is a naturally occurring substance in various plant species (e.g. 0.9 to 2.6% in green coffee beans). It is a component in coffee, tea and cocoa., Stimulant for central nervous and respiratory systems, cardiac and respiratory stimulant, diuretic, For more Uses (Complete) data for CAFFEINE (7 total), please visit the HSDB record page., Caffeine is a central nervous system (CNS) stimulant, having the effect of temporarily warding off drowsiness and restoring alertness. For management of fatigue, orthostatic hypotension, and for the short term treatment of apnea of prematurity in infants., Use Classification: Natural products -> Stimulants -> Nervous System -> Psychoanaleptics -> Psycostimulants, agents used for ADHD and nootropics -> Xanthine derivatives, Cosmetics -> Skin conditioning, Household Products: Cosmetics product ingredient: Caffeine, Source: Caffeine is a chemical that occurs naturally in the coffee plant and tea bush. It acts as a stimulant drug and is used to reduce fatigue and restore alertness. Manufacturers may add caffeine to cosmetics as a skin conditioner or to reduce redness or puffiness., Potential health impacts: The major routes of exposure to caffeine in cosmetics are ingestion or skin absorption. Recommendations on caffeine consumption have focused on ingestion of caffeine in food and drinks, not cosmetics. In 2010, the American College of Obstetricians and Gynecologists (ACOG) issued a committee opinion stating that moderate caffeine consumption during pregnancy does not increase the risk of miscarriage or preterm birth. However, some studies suggest that mothers who consume moderate to high levels of caffeine during pregnancy may have a baby who weighs less than expected at birth. The International Agency for Research on Cancer (IARC) does not categorize caffeine as a human or animal carcinogen. Caffeine is not listed by California Proposition 65 as a carcinogen or reproductive toxin., Product count: 71, Information on 22 consumer products that contain Caffeine in the following categories is provided:, • Personal Care, Methods of Manufacturing: Usually obtained from tea dust in which it is present up to 5% or as a by-product from the manufacture of caffeine-free coffee, synthetically prepared starting with dimethylurea and malonic acid., Caffeine occurs naturally in tea and coffee, but is prepared synthetically for commercial drug use., Caffeine is isolated by solvent extraction from green coffee beans and tea leaves. The Zosel high-pressure extraction process is a more sophisticated procedure involving supercritical carbon dioxide, resulting in mild, selective, and toxicologically safe decaffeination., Caffeine may be isolated from tea or coffee by boiling with water in the presence of lime or magnesium oxide, which serves to precipitate the tannins and some of the coloring matter. After filtration, the crude caffeine that separates in recrystallized from hot water after treatment with decolorizing charcoal. A source of the commercial supply is tea dust or sweepings. Increasing quantities of caffeine are now obtained as a byproduct in the manufacture of "decaffeinized coffee.", Formulations, Preparations: Grades: Technical, USP, FCC, Nodoz Keep Alert Tablets contain 100% caffeine in each tablet, Vivarin contains 200 mg caffeine alkaloid and 150 mg dextrose in each tablet, Table: Caffeine Preparations [Table#11], For more Formulations, Preparations (Complete) data for CAFFEINE (6 total), U.S. Production: 1H-Purine-2, 6-dione, 3, 7-dihydro-1, 7-trimethyl- is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and, or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B, 51FR21438)., Production volumes for non-confidential chemicals reported under the Inventory Update Rule.[Table#17], Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: 1H-Purine-2, 7-trimethyl-. Aggregated National Production Volume: < 500, 000 pounds., Non-confidential 2012 Chemical Data Reporting (CDR) information on the production and use of chemicals manufactured or imported into the United States. Chemical: 1H-Purine-2, 7-trimethyl-. National Production Volume: 422, 806 lb, yr., U.S. Imports: (1972) 9.37X10+5 grams, (1975) 7.1X10+9 grams, (1984) 1.74x10+9 g, U.S. Exports: (1984) 4.30x10+8 g, Caffeine and deriv, General Manufacturing Information: 1H-Purine-2, 7-trimethyl-: ACTIVE, Caffeine is thermally stable, and only a small part of the quantity present in the raw bean is lost by sublimation during roasting. About 85% passes into the domestic brew and almost 100% into industrial extracts. The caffeine content of industrial extracts varies between 3.0 and 5.1% (dry basis) for spray-dried powders, which usually contain mainly Robustas, and between 2.5 and 3.7% for milder freeze-dried products, which contain more Arabicas., Caffeine is present in amounts of about 100-150 mg, 180 mL of brewed coffee, 60-80 mg, 180 mL of inst.
1,3,7-trimethylpurine-2,6-dione is a carbon-based organic compound with CAS registry number 95789-13-2 and molecular formula C8H10N4O2 (molecular weight 194.19), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 95789-13-2
Its molecular formula C8H10N4O2 comprises 8 C, 10 H, 4 N, 2 O atoms.
Also known as: 1,3,7-trimethylpurine-2,6-dione · 1,3,7-三甲基嘌呤-2,6-二酮
Category: organic chemicals
The CAS registry number of 1,3,7-trimethylpurine-2,6-dione is 95789-13-2.
Molecular formula C8H10N4O2, molecular weight 194.19.
It is also registered under: 1,3,7-trimethylpurine-2,6-dione, 1,3,7-三甲基嘌呤-2,6-二酮.
Recorded applications: Uses: CIR ingredient: Caffeine, Occurs naturally in tea leaves, coffee beans, cocoa beans, mate leaves, guarana paste, and kola nuts, [Merck Index] Used in beverages, cardiac and respiratory stimulants, and diuretics, [HSDB] Also used in cosmetics, [eChemPortal: SIDSUNEP], For caffeine (USEPA, OPP Pesticide Code: 000660) there are 0 labels match., SRP: Not registered for current use in the U.S., but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses., Beverages, medicine, Caffeine is a substance in wide use. It is predominantly used in the food sector and pharma sector (80% and 16% rspectively). A smaller part is used in cosmetics (3%) or in technical applications (1%). Furthermore caffeine is a naturally occurring substance in various plant species (e.g. 0.9 to 2.6% in green coffee beans). It is a component in coffee, tea and cocoa., Stimulant for central nervous and respiratory systems, cardiac and respiratory stimulant, diuretic, For more Uses (Complete) data for CAFFEINE (7 total), please visit the HSDB record page., Caffeine is a central nervous system (CNS) stimulant, having the effect of temporarily warding off drowsiness and restoring alertness. For management of fatigue, orthostatic hypotension, and for the short term treatment of apnea of prematurity in infants., Use Classification: Natural products -> Stimulants -> Nervous System -> Psychoanaleptics -> Psycostimulants, agents used for ADHD and nootropics -> Xanthine derivatives, Cosmetics -> Skin conditioning, Household Products: Cosmetics product ingredient: Caffeine, Source: Caffeine is a chemical that occurs naturally in the coffee plant and tea bush. It acts as a stimulant drug and is used to reduce fatigue and restore alertness. Manufacturers may add caffeine to cosmetics as a skin conditioner or to reduce redness or puffiness., Potential health impacts: The major routes of exposure to caffeine in cosmetics are ingestion or skin absorption. Recommendations on caffeine consumption have focused on ingestion of caffeine in food and drinks, not cosmetics. In 2010, the American College of Obstetricians and Gynecologists (ACOG) issued a committee opinion stating that moderate caffeine consumption during pregnancy does not increase the risk of miscarriage or preterm birth. However, some studies suggest that mothers who consume moderate to high levels of caffeine during pregnancy may have a baby who weighs less than expected at birth. The International Agency for Research on Cancer (IARC) does not categorize caffeine as a human or animal carcinogen. Caffeine is not listed by California Proposition 65 as a carcinogen or reproductive toxin., Product count: 71, Information on 22 consumer products that contain Caffeine in the following categories is provided:, • Personal Care, Methods of Manufacturing: Usually obtained from tea dust in which it is present up to 5% or as a by-product from the manufacture of caffeine-free coffee, synthetically prepared starting with dimethylurea and malonic acid., Caffeine occurs naturally in tea and coffee, but is prepared synthetically for commercial drug use., Caffeine is isolated by solvent extraction from green coffee beans and tea leaves. The Zosel high-pressure extraction process is a more sophisticated procedure involving supercritical carbon dioxide, resulting in mild, selective, and toxicologically safe decaffeination., Caffeine may be isolated from tea or coffee by boiling with water in the presence of lime or magnesium oxide, which serves to precipitate the tannins and some of the coloring matter. After filtration, the crude caffeine that separates in recrystallized from hot water after treatment with decolorizing charcoal. A source of the commercial supply is tea dust or sweepings. Increasing quantities of caffeine are now obtained as a byproduct in the manufacture of "decaffeinized coffee.", Formulations, Preparations: Grades: Technical, USP, FCC, Nodoz Keep Alert Tablets contain 100% caffeine in each tablet, Vivarin contains 200 mg caffeine alkaloid and 150 mg dextrose in each tablet, Table: Caffeine Preparations [Table#11], For more Formulations, Preparations (Complete) data for CAFFEINE (6 total), U.S. Production: 1H-Purine-2, 6-dione, 3, 7-dihydro-1, 7-trimethyl- is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and, or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B, 51FR21438)., Production volumes for non-confidential chemicals reported under the Inventory Update Rule.[Table#17], Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: 1H-Purine-2, 7-trimethyl-. Aggregated National Production Volume: < 500, 000 pounds., Non-confidential 2012 Chemical Data Reporting (CDR) information on the production and use of chemicals manufactured or imported into the United States. Chemical: 1H-Purine-2, 7-trimethyl-. National Production Volume: 422, 806 lb, yr., U.S. Imports: (1972) 9.37X10+5 grams, (1975) 7.1X10+9 grams, (1984) 1.74x10+9 g, U.S. Exports: (1984) 4.30x10+8 g, Caffeine and deriv, General Manufacturing Information: 1H-Purine-2, 7-trimethyl-: ACTIVE, Caffeine is thermally stable, and only a small part of the quantity present in the raw bean is lost by sublimation during roasting. About 85% passes into the domestic brew and almost 100% into industrial extracts. The caffeine content of industrial extracts varies between 3.0 and 5.1% (dry basis) for spray-dried powders, which usually contain mainly Robustas, and between 2.5 and 3.7% for milder freeze-dried products, which contain more Arabicas., Caffeine is present in amounts of about 100-150 mg, 180 mL of brewed coffee, 60-80 mg, 180 mL of inst.
Category: Organic Chemicals.
Independent reference data for 1,3,7-trimethylpurine-2,6-dione (CAS 95789-13-2), compiled from public chemistry databases.
| CAS 号 | 95789-13-2 |
|---|---|
| PubChem CID | 2519 |
| 分子式 | C8H10N4O2 |
| IUPAC 名称 | 1,3,7-trimethylpurine-2,6-dione |
| UNII（FDA） | 3G6A5W338E |
| FEMA 编号 | 2224 |
| Molecular Weight | 194.19 |
|---|---|
| XLogP3 | -0.1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 194.08037557 |
| Monoisotopic Mass | 194.08037557 |
| Topological Polar Surface Area | 58.4 |
| Heavy Atom Count | 14 |
| Boiling Point | 178 |
|---|---|
| Boiling Point | 178 °C (sublimes) |
| Melting Point | 460 °F (NTP, 1992) |
| Melting Point | 235-237 |
| Melting Point | 236.2 °C |
| Melting Point | 238 °C |
| Melting Point | 235 °C |
| Solubility | 10 to 50 mg/mL at 73 °F (NTP, 1992) |
| Solubility | 2.17 |
| Solubility | In water, 2.16X10+4 mg/L at 25 °C |
caffeine; 58-08-2; Guaranine; 1,3,7-Trimethylxanthine; Methyltheobromine; Theine; Thein; Cafeina; Caffein; Cafipel; Koffein; Mateina; Alert-pep; Coffeine; Anhydrous caffeine; Refresh'n
| 法规与食品接触 | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents Caffeine for performance |
|---|---|
| GHS 通报统计 | 0.6% (13 / 2217) |
| GHS 通报统计 | 0.6% (13 / 2217) |
|---|---|
| 已通报的危害声明 | H302, H301, H332, H360 |
1,3,7-三甲基嘌呤-2,6-二酮 · CAS 95789-13-2 · C8H10N4O2. UNII 3G6A5W338E. Boiling Point: 178; Boiling Point: 178 °C (sublimes); Melting Point: 460 °F (NTP, 1992).
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 1,3,7-三甲基嘌呤-2,6-二酮