3,7-dihydro-3,7-dimethyl-1h-purine-6-dione
Theobromine
CAS: 83-67-0
Molecular Formula: C7H8N4O2
3,7-dihydro-3,7-dimethyl-1h-purine-6-dione - Names and Identifiers
| Name | Theobromine |
| Synonyms | 83-67-0 sc15090 SC 15090 201-494-2 Santheose Teobromin Theobromine Diurobromine 3,7-dimethyl-xanthin 3,7-Dimethyl-xanthine 3,7-dihydro-3,7-dimethyl-1h-purine-6-dione 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione 3,7-Diméthyl-3,7-dihydro-1H-purine-2,6-dione 6-dione,3,7-dihydro-3,7-dimethyl-1H-Purine-2 5-26-13-00553 (Beilstein Handbook Reference) 1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl- |
| CAS | 83-67-0 |
| EINECS | 201-494-2 |
| InChI | InChI=1/C7H10N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3,7,13H,1-2H3,(H,9,12) |
| InChIKey | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
3,7-dihydro-3,7-dimethyl-1h-purine-6-dione - Physico-chemical Properties
| Molecular Formula | C7H8N4O2 |
| Molar Mass | 180.16 |
| Density | 1.50 |
| Melting Point | 345-350°C |
| Boling Point | 312.97°C (rough estimate) |
| Flash Point | 290-295°C |
| Water Solubility | slightly soluble, |
| Solubility | H2O: slightly soluble |
| Appearance | solid |
| Color | white |
| Merck | 14,9282 |
| BRN | 16464 |
| pKa | 7.89(at 18℃) |
| Storage Condition | Inert atmosphere,Room Temperature |
| Refractive Index | 1.6700 (estimate) |
| Physical and Chemical Properties | White needle-like crystal or crystalline powder, taste bitter. The main bitter component of chocolate. The melting point is 357 °c, and sublimation occurs at 290-295 °c. Solubility is about 0.05% in water, about 0.66% in hot water, about 95% in 0.045% ethanol, soluble in alkaline solution and concentrated acid. After methylation is caffeine. Has excitatory and diuretic effect. |
| Use | Used as a diuretic |
3,7-dihydro-3,7-dimethyl-1h-purine-6-dione - Risk and Safety
| Risk Codes | R22 - Harmful if swallowed R36/37/38 - Irritating to eyes, respiratory system and skin. R39/23/24/25 - R23/24/25 - Toxic by inhalation, in contact with skin and if swallowed. R11 - Highly Flammable |
| Safety Description | S22 - Do not breathe dust. S24/25 - Avoid contact with skin and eyes. S36 - Wear suitable protective clothing. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S36/37 - Wear suitable protective clothing and gloves. S16 - Keep away from sources of ignition. S7 - Keep container tightly closed. |
| UN IDs | UN1230 - class 3 - PG 2 - Methanol, solution |
| WGK Germany | 1 |
| RTECS | XH2275000 |
| FLUKA BRAND F CODES | 10-23 |
| TSCA | Yes |
| HS Code | 29399990 |
3,7-dihydro-3,7-dimethyl-1h-purine-6-dione - Nature
Open Data Verified Data
theobromine is the main alkaloid in cocoa beans, the main bitter component of chocolate. It is white powder crystal or white needle Crystal, melting point 357 ℃, sublimation at 290~295 ℃. Solubility in water is less than caffeine, solubility in cold water is about 0. 05G/
lOOmL. The solubility in hot water is about 0.68g/lOOmL, soluble in alkali solution and concentrated sulfuric acid, 1 can be generated after the methylation of caffeine, there is a weak stimulation of the central nervous system, it has cardiotonic and diuretic effects.
Last Update：2024-01-02 23:10:35
3,7-dihydro-3,7-dimethyl-1h-purine-6-dione - Preparation Method
Open Data Verified Data
from the leaves or stems of camellia, cocoa fruit or shell, Cola seeds with water or ethanol extraction after separation and purification.
Last Update：2022-01-01 11:14:56
3,7-dihydro-3,7-dimethyl-1h-purine-6-dione - Use
Open Data Verified Data
can be used as a bittering agent for beverages or as a food additive.
Last Update：2022-01-01 11:14:56
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