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caffeine
General Material Information
| Preferred name | caffeine |
| Trivial Name | Caffeine |
| Short Description | 3,7-dihydro-1,3,7-trimethyl-1H-purine |
| Formula | C8 H10 N4 O2 |
| CAS Number | 58-08-2 |
| Deleted CAS Number | 71701-02-5 |
| FEMA Number | 2224 |
| Flavis Number | 16.016 |
| ECHA Number | 200-362-1 |
| FDA UNII | 3G6A5W338E |
| Nikkaji Number | J2.330B |
| Beilstein Number | 0017705 |
| MDL | MFCD00005758 |
| COE Number | 11741 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| FDA Patent | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm | 58-08-2 ; CAFFEINE |
| Synonyms |
|
US / EU / FDA / JECFA / FEMA / Scholar / Patents
| Google Scholar | Start search |
| Google Books | Start search |
| Google Patents | Start search |
| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Literature & References
| 1,3,7-trimethylpurine-2,6-dione | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 58-08-2 |
| Pubchem (cid): | 2519 |
| Pubchem (sid): | 134971358 |
Other Information
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Substances Added to Food (formerly EAFUS): | View |
| CHEBI: | View |
| CHEMBL: | View |
| Golm Metabolome Database: | Search |
| Metabolomics Database: | Search |
| UM BBD: | Search |
| KEGG (GenomeNet): | C07481 |
| HMDB (The Human Metabolome Database): | HMDB01847 |
| FooDB: | FDB002100 |
| Export Tariff Code: | 2939.30.0000 |
| FDA Listing of Food Additive Status: | View |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
| Formulations/Preparations: •formulation names: caffedrine, vivarin, quick-pep •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 | |
Suppliers
PhysChem Properties
| Material listed in food chemical codex | Yes |
| Molecular weight | 194.19410705566 |
| Melting Point | 235 to 237.5°C @ 760 mm Hg |
| Vapor Pressure | 15 mmHg @ 89 °C |
| Flash Point TCC Value | 176.67 °C TCC |
| logP (o/w) | -0.07 |
| Shelf life | 24 months (or longer if stored properly.) |
| Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Solubility | |
| acetone, 1 gram in 50 ml acetone | Yes |
| alcohol, 1 gram in 22 ml alcohol of 60% | Yes |
| water, 1 gram in 46 ml water | Yes |
| water, 45.5 grams in 100 ml water @ 65C | Yes |
| water, 2.16E+04 mg/L @ 25 °C (exp) | Yes |
Organoleptic Properties
| Odor Type: Odorless | |
| Odor strength | none |
| General comment | At 100.00 %. odorless |
| Mosciano, Gerard P&F 16, No. 4, 45, (1991) | No apparent odor |
| Flavor Type: Astringent | |
| bitter, astringent, metallic | |
| General comment | Astringent |
| Mosciano, Gerard P&F 16, No. 4, 45, (1991) | Lingering bitter, astringent with a slight metallic aftertaste |
Occurrences
| (data available) |
Potential Uses
| Applications | |
| Other purposes | Skin conditioning |
| Cosmetic purposes | Fragrance, Skin conditioning |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| Xn - Harmful. | |
| R 22 - Harmful if swallowed. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 192 mg/kg KIDNEY, URETER, AND BLADDER: INTERSTITIAL NEPHRITIS BEHAVIORAL: WITHDRAWAL BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES Journal of New Drugs. Vol. 5, Pg. 252, 1965. intravenous-rat LD50 105 mg/kg KIDNEY, URETER, AND BLADDER: STRUCTURAL OR FUNCTIONAL CHANGES IN URETER LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA Journal of Pharmacology and Experimental Therapeutics. Vol. 82, Pg. 89, 1944. intraperitoneal-rat LD50 240 mg/kg Zeitschrift fuer Ernaehrungswissenschaft. Vol. 15, Pg. 64, 1976. oral-rabbit LD50 224 mg/kg Zeitschrift fuer Ernaehrungswissenschaft. Vol. 15, Pg. 64, 1976. intravenous-rabbit LD50 58 mg/kg Kiso to Rinsho. Clinical Report. Vol. 13, Pg. 791, 1979. oral-mouse LD50 127 mg/kg GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" Toxicology and Applied Pharmacology. Vol. 44, Pg. 1, 1978. intravenous-mouse LD50 62 mg/kg LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Toxicology Letters. Vol. 29, Pg. 25, 1985. intraperitoneal-mouse LD50 168 mg/kg KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED BEHAVIORAL: AGGRESSION BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) Chemical and Pharmaceutical Bulletin. Vol. 22, Pg. 1459, 1974. oral-hamster LD50 230 mg/kg GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" Toxicology and Applied Pharmacology. Vol. 44, Pg. 1, 1978. oral-guinea pig LD50 230 mg/kg "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1335, 1935. oral-bird - wild LD50 316 mg/kg Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983. intraperitoneal-cat LDLo 180 mg/kg "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1335, 1935. intravenous-cat LDLo 80 mg/kg "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1335, 1935. oral-cat LDLo 100 mg/kg "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1335, 1935. oral-child LDLo 320 mg/kg BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS Forensic Science. Vol. 3, Pg. 275, 1974. oral-child TDLo 140 mg/kg BLOOD: HEMORRHAGE BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP Pediatric Emergency Care. Vol. 10, Pg. 349, 1994. oral-dog LD50 140 mg/kg Drugs in Japan Vol. 6, Pg. 174, 1982. intravenous-dog LDLo 4 mg/kg "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1335, 1935. parenteral-frog LDLo 120 mg/kg BEHAVIORAL: STIFFNESS BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD CARDIAC: OTHER CHANGES Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 166, Pg. 437, 1932. oral-guinea pig LD50 230 mg/kg BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION Toxicology and Applied Pharmacology. Vol. 2, Pg. 23, 1960. intraperitoneal-guinea pig LDLo 220 mg/kg "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1335, 1935. oral-human LDLo 192 mg/kg Journal of New Drugs. Vol. 5, Pg. 252, 1965. intravenous-human TDLo 7 mg/kg BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Acta Pharmacologica et Toxicologica. Vol. 15, Pg. 331, 1959. oral-man TDLo 13 mg/kg BEHAVIORAL: TOXIC PSYCHOSIS American Journal of Psychiatry. Vol. 143, Pg. 1320, 1986. oral-man TDLo 51 mg/kg MUSCULOSKELETAL: TUMORS KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" CARDIAC: CHANGE IN RATE Annals of Emergency Medicine. Vol. 18, Pg. 94, 1989. unreported-mouse LD50 251 mg/kg Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 53, Pg. 2S, 1957. oral-rabbit LD50 224 mg/kg GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" Toxicology and Applied Pharmacology. Vol. 44, Pg. 1, 1978. intramuscular-rabbit LDLo 200 mg/kg Journal of Pharmacology and Experimental Therapeutics. Vol. 1, Pg. 572, 1910. intraperitoneal-rabbit LDLo 150 mg/kg "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1335, 1935. | |
| Dermal Toxicity: | |
| subcutaneous-rat LD50 170 mg/kg Journal of Clinical Pharmacology and Journal of New Drugs. Vol. 7, Pg. 131, 1967. subcutaneous-mouse LD50 242 mg/kg Arzneimittel-Forschung. Drug Research. Vol. 6, Pg. 601, 1956. subcutaneous-cat LDLo 150 mg/kg "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1335, 1935. subcutaneous-dog LD50 100 mg/kg Drugs in Japan Vol. 6, Pg. 174, 1982. subcutaneous-frog LDLo 120 mg/kg Acta Pharmacologica et Toxicologica. Vol. 15, Pg. 331, 1959. subcutaneous-guinea pig LDLo 200 mg/kg "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1335, 1935. subcutaneous-rabbit LDLo 275 mg/kg Journal of Pharmacology and Experimental Therapeutics. Vol. 1, Pg. 572, 1910. | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| 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 | ||
| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). | |||
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library | |||
| publication number: 3. Update in publication number(s): 29 | |||
| Click here to view publication 3 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | - | - | |
| beverages(nonalcoholic): | 120.00000 | 150.00000 | |
| 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: | - | - | |
| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i). | |||
| Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. | |||
| average usage mg/kg | maximum usage mg/kg | ||
| Dairy products, excluding products of category 02.0 (01.0): | 20.00000 | 70.00000 | |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0): | - | - | |
| Edible ices, including sherbet and sorbet (03.0): | 20.00000 | 70.00000 | |
| Processed fruit (04.1): | - | - | |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): | - | - | |
| Confectionery (05.0): | 25.00000 | 100.00000 | |
| 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 | 175.00000 | |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): | 25.00000 | 100.00000 | |
| 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): | - | - | |
Safety references
| European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| European Food Safety Authority (EFSA) reference(s): |
| Flavouring Group Evaluation 29 (FGE29)[1] - Substance from the priority list: Vinylbenzene from chemical group 31 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC) View page or View pdf |
| Flavouring Group Evaluation 49, (FGE.49)[1]: Xanthin alkaloids from the Priority list from chemical group 30 View page or View pdf |
| Gathering consumption data on specific consumer groups of energy drinks View page or View pdf |
| Extensive literature search as preparatory work for the safety assessment for caffeine View page or View pdf |
| Outcome of a public consultation on the draft Scientific Opinion of the EFSA Panel on Dietetic Products, Nutrition and Allergies (NDA) on the safety of caffeine View page or View pdf |
| EFSA explains risk assessment: Caffeine View page or View pdf |
| Scientific Opinion on the safety of caffeine View page or View pdf |
| Scientific Opinion on Flavouring Group Evaluation 49, Revision 1 (FGE.49Rev1): xanthine alkaloids from the priority list View page or View pdf |
| Outcome of the consultation with Member States and EFSA on the basic substance application for approval of caffeine to be used in plant protection as insecticide in cabbage, potatoes and buxus and as molluscicide in all edible and non-edible crops View page or View pdf |
| EPI System: View |
| ClinicalTrials.gov:search |
| Daily Med:search |
| NIOSH International Chemical Safety Cards:search |
| Chemical Carcinogenesis Research Information System:Search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| Carcinogenic Potency Database:Search |
| EPA GENetic TOXicology:Search |
| EPA Substance Registry Services (TSCA):58-08-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :2519 |
| National Institute of Allergy and Infectious Diseases:Data |
| WISER:UN 1544 |
| WGK Germany:1 |
| 1,3,7-trimethylpurine-2,6-dione |
| Chemidplus:0000058082 |
| EPA/NOAA CAMEO:hazardous materials |
| RTECS:58-08-2 |