caffeine
3,7-dihydro-1,3,7-trimethyl-1H-purine
Identification
| Name | caffeine |
| IUPAC | 1,3,7-trimethylpurine-2,6-dione |
| CAS Number | 58-08-2 |
| EINECS | 200-362-1 |
| FDA UNII | 3G6A5W338E |
| Molecular Formula | C8 H10 N4 O2 |
| Molecular Weight | 194.19410000 |
| MDL Number | MFCD00005758 |
| Nikkaji Number | J2.330B |
| Beilstein | 0017705 |
| CoE Number | 11741 |
| XlogP3 | -0.10 (est) |
Regulatory
| FDA/DG SANTE Petitions, Reviews, Notices | 182.1180 |
| DG SANTE Food Flavourings | 16.016 caffeine |
| FEMA Number | 2224 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 58-08-2 ; CAFFEINE |
| FDA Regulation | FDA PART 182 -- SUBSTANCES GENERALLY RECOGNIZED AS SAFE |
Physical Properties
| Appearance | white crystalline prisms (est) |
| Assay | 98.00 to 100.00 |
| Food Chemicals Codex Listed | Yes |
| Melting Point | 235.00 to 237.50 °C. @ 760.00 mm Hg |
| Boiling Point | 416.79 °C. @ 760.00 mm Hg (est) |
| PH Number | 6.50 |
| Vapor Pressure | 15.000000 mmHg @ 89.00 °C. |
| Flash Point | > 350.00 °F. TCC ( > 176.67 °C. ) |
| logP (o/w) | -0.070 |
| 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., refrigerate in tightly sealed containers. |
| Soluble in | acetone, 1 gram in 50 ml acetone |
Cosmetic Information
| CosIng | cosmetic data |
| Cosmetic Uses | fragrance |
Organoleptic Properties
| Odor Strength | none |
| Odor Description |
at 100.00 %. No apparent odor
|
| Taste Description |
astringent Lingering bitter, astringent with a slight metallic aftertaste
|
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | oral-rat LD50 192 mg/kg |
| Dermal Toxicity | subcutaneous-rat LD50 170 mg/kg |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | cosmetic and flavor agents |
| Recommendation for caffeine usage levels up to | not for fragrance use. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 380.00 (μg/capita/day) |
| Structure Class | III |
| baked goods | - |
| beverages(nonalcoholic) | 120.00000 |
| beverages(alcoholic) | - |
| breakfast cereal | - |
| cheese | - |
| chewing gum | - |
| condiments / relishes | - |
| confectionery froastings | - |
| egg products | - |
| fats / oils | - |
| fish products | - |
| frozen dairy | - |
| fruit ices | - |
| gelatins / puddings | - |
| granulated sugar | - |
| gravies | - |
| hard candy | - |
| imitation dairy | - |
| instant coffee / tea | - |
| jams / jellies | - |
| meat products | - |
| milk products | - |
| nut products | - |
| other grains | - |
| poultry | - |
| processed fruits | - |
| processed vegetables | - |
| reconstituted vegetables | - |
| seasonings / flavors | - |
| snack foods | - |
| soft candy | - |
| soups | - |
| sugar substitutes | - |
| sweet sauces | - |
| Dairy products, excluding products of category 02.0 (01.0) | 20.00000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) | - |
| Edible ices, including sherbet and sorbet (03.0) | 20.00000 |
| Processed fruit (04.1) | - |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) | - |
| Confectionery (05.0) | 25.00000 |
| Chewing gum (05.3) | - |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) | - |
| Bakery wares (07.0) | - |
| Meat and meat products, including poultry and game (08.0) | - |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) | - |
| Eggs and egg products (10.0) | - |
| Sweeteners, including honey (11.0) | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) | - |
| Foodstuffs intended for particular nutritional uses (13.0) | - |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) | 100.00000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) | 25.00000 |
| Ready-to-eat savouries (15.0) | - |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) | - |
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