Bluedark| Theobromine | |
|---|---|
| |
| Molecular structure via molpic | |
| Molecular formula | C7H8N4O2 |
| Molecular mass | 180.16 g/mol |
| Density | 1.522 g/cu cm at 20 °C; relative density: 1.522 at 20 °C g/cm3 |
| Appearance | Monoclinic needles (/crystalline structure is/ lamellar twining on 001 /axis/) from water |
| Taste | Bitter tasting alkaloid |
| Predicted LogP | -0.8 |
| Melting point | 675 ° |
| Boiling point | Sublimes at 554-563 °F (NTP, 1992) |
| Decomposition | Hazardous decomposition products formed under fire conditions - Carbon oxides, nitrogen oxides (NOx). |
| Solubility | less than 1 mg/mL at 64 °F (NTP, 1992) |
| Identifiers [] | |
|---|---|
| IUPAC name | 3,7-dimethylpurine-2,6-dione |
| Cannonical SMILES | CN1C=NC2=C1C(=O)NC(=O)N2C |
| InChI | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
| InChIKey | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
Theobromine
Theobromine (also known as 3,7-Dimethylxanthine, Diurobromine, Theosalvose, Santheose, Teobromin, Theostene, Thesodate, Thesal, 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione or Theobromin) is a stimulant substance of the xanthine class.