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| IUPAC name : | 1,3,7-trimethylpurine-2,6-dione |
| InChI : | InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
| InChIKey : | RYYVLZVUVIJVGH-UHFFFAOYAW |
| SMILES : | CN1C=NC2=C1C(=O)N(C(=O)N2C)C |
| (EINECS) number : | 200-362-1 |
| eu annex : | 613-086-00-5 |
| cas number : | 58-08-2 |
| beilstein number : | 0017705 |
| fema number : | 2224 |
| coe number : | 11741 |
| fl. number : | 16.016 |
| molar refractivity : | 50.38 ± 0.5 cm3 |
| parachor : | 364.5 ± 8.0 cm3 |
| index of refraction : | 1.679 ± 0.05 |
| surface tension : | 55.7 ± 7.0 dyne/cm |
| density : | 1.45 ± 0.1 g/cm3 |
| polarizability : | 19.97 ± 0.5 10-24cm3 |
| xlogp : | -0.50 |
| molecular weight : | 194.1906000 |
| formula : | C8 H10 N4 O2 |
| BioActivity Analysis : | 71207 |
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| fda reg : | 182.118 |
h. number : | 2939.30.0000 |
| organoleptics : | |
| odor strength : | none |
odor description :
at 100.00 %. | odorless |
| taste description³ : | at ppm.
Lingering bitter, astringent with a slight metallic aftertaste |
| properties : | |
| appearence : | white crystalline prisms |
| Food Chemicals Codex Listed : | Yes |
| melting point : | 235.00 - 237.50 °C. @ 760.00 mm Hg
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| logp : | -0.07 |
| shelf life : | 24.00 month(s) or longer if stored properly. |
| storage : | store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Storage : | refrigerate in tightly sealed containers. |
| safety : | |
| most important hazard(s) : |
Xn - Harmful. |
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| Oral Toxicity(LD50) : |
Oral-Rat 192.00 mg/kg
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | > 350.00 °F. TCC ( > 176.67 °C. )
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| recommendation for caffeine usage levels up to : | | | not for fragrance use.
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| recommendation for caffeine usage levels up to : | | | 120.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 200-362-1 |
| rtecs : | EV6475000 for 58-08-2 |
| toxnet : | 58-08-2 |
| epa-srs : | 58-08-2 |
| pubchem : | 58-08-2 |
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| other : | |
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| references : | |
| reference : | Mosciano, Gerard P&F 16, No. 4, 45, (1991)³ |
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| synonyms : |
| | caffeine | | | coffeine | | | guaranine | | | methyl theobromine | | | theine | | 1,3,7- | trimethyl xanthine | | 1,3,7- | trimethyl-2,6-dioxopurine |
| soluble in : |
| | acetone, 1 gram in 50 ml acetone | | | alcohol, 1 gram in 22 ml alcohol of 60% | | | water, 1 gram in 46 ml water | | | water, 45.5 grams in 100 ml water at 65C | | | water, 21600 mg/L @ 25C |
| natural occurrence in : |
| | coffee green coffee | | | guarana | | | kola | | | mate | | | tea green tea |
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