3,7-dihydro-1,3,7-trimethyl-1H-purine

CAS: 58-08-2 C8 H10 N4 O2 MW: 194.19410000 odorless astringent

Identification

Namecaffeine
IUPAC1,3,7-trimethylpurine-2,6-dione
CAS Number58-08-2
EINECS200-362-1
FDA UNII3G6A5W338E
Molecular FormulaC8 H10 N4 O2
Molecular Weight194.19410000
MDL NumberMFCD00005758
Nikkaji NumberJ2.330B
Beilstein0017705
CoE Number11741
XlogP3-0.10 (est)

Regulatory

FDA/DG SANTE Petitions, Reviews, Notices182.1180
DG SANTE Food Flavourings16.016 caffeine
FEMA Number2224
FDANo longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF)58-08-2 ; CAFFEINE
FDA RegulationFDA 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

CosIngcosmetic data
Cosmetic Usesfragrance

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 SDSView
European informationMost important hazard(s):
Oral/Parenteral Toxicityoral-rat LD50 192 mg/kg
Dermal Toxicitysubcutaneous-rat LD50 170 mg/kg
Inhalation ToxicityNot determined

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categorycosmetic and flavor agents
Recommendation for caffeine usage levels up tonot for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU)380.00 (μg/capita/day)
Structure ClassIII
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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Potential Uses

skin conditioning

Natural Occurrence

cacao bean cacao petiole cacao testa cherimoya seed clover yellow sweet clover coffee coffee arabica coffee coffee bean coffee canephora coffee coffee green coffee PbMd guarana kola lemon lemon flower orange bud orange flower orange leaf petitgrain orange pomelo tea anther tea flower tea green tea tea leaf tea pericarp tea plant tea seed tea seed coat tea shoot tea stem tea tissue culture

Synonyms

biogenic caffeine-210 caffeine anhydrous caffeine anhydrous USP caffeine natural caffeine USP FCC powder anhydrous coffeine 3,7- dihydro-1,3,7-trimethyl-1H-purine guaranine methyl theobromine 7- methyl theophylline 1- methyl-theobromine 1H- purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl- theine 1,3,7- trimethyl xanthine 1,3,7- trimethyl-1,3,7-trihydropurine-2,6-dione 1,3,7- trimethyl-1H-purine-2,6(3H,7H)-dione 1,3,7- trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 1,3,7- trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine 1,3,7- trimethyl-2,6-dioxopurine 1,3,7- trimethyl-3,7-dihydro-1H-purine-2,6-dione 1,3,7- trimethyl-3,7-dihydro-purine-2,6-dione 1,3,7- trimethylpurine-2,6-dione PubMed: The coffee genome provides insight into the convergent evolution of caffeine biosynthesis. J-Stage: Coffee and Caffeine Improve Insulin Sensitivity and Glucose Tolerance in C57BL/6J Mice Fed a High-Fat Diet PubMed: Design, formulation and evaluation of green tea chewing gum. PubMed: The role of dissolved cations in coffee extraction. PubMed: Simultaneous determination of caffeine and some selected polyphenols in Wuyi Rock tea by high-performance liquid chromatography. PubMed: Cardiovascular and ride time-to-exhaustion effects of an energy drink. PubMed: Chemical composition and sensory evaluation of fermented tea with medicinal mushrooms. PubMed: Design, formulation and evaluation of caffeine chewing gum. PubMed: Determination of the alkylpyrazine composition of coffee using stable isotope dilution-gas chromatography-mass spectrometry (SIDA-GC-MS). PubMed: Identification of aroma active compounds of cereal coffee brew and its roasted ingredients. PubMed: The effects of six weeks of supplementation with multi-ingredient performance supplements and resistance training on anabolic hormones, body composition, strength, and power in resistance-trained men. PubMed: Identification of enterodiol as a masker for caffeine bitterness by using a pharmacophore model based on structural analogues of homoeriodictyol. PubMed: Influence of caffeine on the liking of novel-flavored soda in adolescents. PubMed: Effect of physicochemical parameters on enzymatic biodecaffeination during tea fermentation. PubMed: Enhancement of fermentation process in Pu-erh tea by tea-leaf extract. PubMed: [Neurophysiological effect of flavor and caffeine added to toothpaste]. PubMed: Identification of bisprenylated benzoic acid derivatives from yerba santa (Eriodictyon ssp.) using sensory-guided fractionation. PubMed: Characterization of flavor modulating effects in complex mixtures via high temperature liquid chromatography. PubMed: Taste disorders and oral evaluation in patients undergoing allogeneic hematopoietic SCT. PubMed: Identification and quantification of free radical scavengers in Pu-erh tea by HPLC-DAD-MS coupled online with 2,2'-Azinobis(3-ethylbenzthiazolinesulfonic acid) diammonium salt assay. PubMed: Preservation of kombucha tea-effect of temperature on tea components and free radical scavenging properties. PubMed: Conditioned flavor avoidance as a measure of withdrawal in rats chronically exposed to a caffeine solution. PubMed: Structural analogues of homoeriodictyol as flavor modifiers. Part III: short chain gingerdione derivatives. PubMed: Fast and direct screening of solid materials for their potential liberation of hydrophobic organic compounds using hot cell membrane inlet mass spectrometry. PubMed: Effect of supercritical carbon dioxide decaffeination on volatile components of green teas. PubMed: Caffeine as a flavor additive in soft-drinks. PubMed: New bitter-masking compounds: hydroxylated benzoic acid amides of aromatic amines as structural analogues of homoeriodictyol. PubMed: Reinforcing and aversive effects of caffeine measured by flavor preference conditioning in caffeine-naive and caffeine-acclimated rats. PubMed: Product-oriented flavor research: learnings from the past, visions for the future. PubMed: Taste masking analysis in pharmaceutical formulation development using an electronic tongue. PubMed: Chlorogenic acids and lactones in regular and water-decaffeinated arabica coffees. PubMed: Does dietary learning occur outside awareness? PubMed: Phenolic metabolites from honeybush tea (Cyclopia subternata). PubMed: Age-associated increases in intensity discrimination for taste. PubMed: Researching on new species of "Mate": Ilex brevicuspis: phytochemical and pharmacology study. PubMed: Caffeine-reinforced conditioned flavor preferences in rats. PubMed: The science and complexity of bitter taste. PubMed: Is caffeine a flavoring agent in cola soft drinks? PubMed: Genetic engineering of foods to reduce the risk of heart disease and cancer. PubMed: Oral caffeine consumption by rats: the role of flavor history, concentration, concurrent food, and an adenosine agonist. PubMed: Solventless determination of caffeine in beverages using solid-phase microextraction with fused-silica fibers. PubMed: Use of flavor-amplified foods to improve nutritional status in elderly patients. PubMed: Aversive conditioning properties of caffeine in rats. PubMed: A confirmatory study of the up-and-down method for acute oral toxicity testing. PubMed: Caffeine enhancement of saccharin but not cyclamate flavor avoidance. PubMed: Use of taste repellants and emetics to prevent accidental poisoning of dogs. PubMed: Caffeine: an update. PubMed: The biochemistry and technology of tea manufacture. PubMed: Evidence for withdrawal from caffeine by rats. PubMed: Caffeine: preferential consumption by rats.