ChemicalBook >> CAS DataBase List >>Caffeine


Chemical Name:
Molecular Formula:
Formula Weight:
MOL File:

Caffeine Properties

Melting point 234-236.5 °C(lit.)
Boiling point 178°C
Density 1.23
refractive index 1.6590 (estimate)
Flash point 178°C
storage temp. 2-8°C
solubility Sparingly soluble in water, freely soluble in boiling water, slightly soluble in ethanol (96 per cent). It dissolves in concentrated solutions of alkali benzoates or salicylates.
pka pKa 0.6 (Uncertain)
form Crystals or Crystalline Powder
color Silky white or white
PH pH (10g/l, 25℃) : 5.5~6.5
Water Solubility 20 g/L (20 ºC)
Sublimation 178 ºC
Merck 14,1636
BRN 17705
Stability Stable. Incompatible with strong acids, strong bases, strong oxidizing agents, iodine, silver salts, tannins. Weakly light sensitive in solution.
Substances Added to Food (formerly EAFUS) CAFFEINE
SCOGS (Select Committee on GRAS Substances) Caffeine
CAS DataBase Reference 58-08-2(CAS DataBase Reference)
FDA 21 CFR 182.1180; 310.545
EWG's Food Scores 1
NCI Dictionary of Cancer Terms caffeine
NCI Drug Dictionary caffeine
NIST Chemistry Reference Caffeine(58-08-2)
IARC 3 (Vol. 51) 1991
ATC code D11AX26,N06BC01
EPA Substance Registry System Caffeine (58-08-2)


Risk and Safety Statements

Signal word  Warning
Hazard statements  H302
Precautionary statements  P264-P270-P301+P312a-P330-P501a
Hazard Codes  Xn,T,F
Risk Statements  22-25-39/23/24/25-23/24/25-11
Safety Statements  16-36/37-45-7
RIDADR  UN 1544 6.1/PG 3
WGK Germany  1
RTECS  EV6475000
HazardClass  6.1
PackingGroup  III
HS Code  29393000
Toxicity LD50 orally in mice, hamsters, rats, rabbits (mg/kg): 127, 230, 355, 246 (males); 137, 249, 247, 224 (females) (Palm)

Caffeine price More Price(54)

Manufacturer Product number Product description CAS number Packaging Price Updated Buy
Sigma-Aldrich W222402 Caffeine anhydrous, 99%, FCC, FG 58-08-2 sample-k $53.8 2022-05-15 Buy
Sigma-Aldrich W222402 Caffeine anhydrous, 99%, FCC, FG 58-08-2 1 kg $76.4 2022-05-15 Buy
Sigma-Aldrich W222402 Caffeine anhydrous, 99%, FCC, FG 58-08-2 10 kg $651 2022-05-15 Buy
Sigma-Aldrich W222402 Caffeine anhydrous, 99%, FCC, FG 58-08-2 25 kg $1200 2022-05-15 Buy
Sigma-Aldrich C8960 Caffeine BioXtra 58-08-2 250G $136 2022-05-15 Buy
Product number Packaging Price Buy
W222402 sample-k $53.8 Buy
W222402 1 kg $76.4 Buy
W222402 10 kg $651 Buy
W222402 25 kg $1200 Buy
C8960 250G $136 Buy

Caffeine Chemical Properties,Uses,Production


Caffeine is an alkaloid purine belonging to the group of organic compounds called methylxanthines. Pure caffeine is a white, crystalline, bitter-tasting compound. Caffeine is found in a number of plants, principally coffee and tea plants, as well as cola and cacao nuts. In plants, caffeine functions as a natural pesticide to deter insects.


Caffeine is a purine alkaloid commonly found in coffee and tea. Several in vivo studies have demonstrated that topical and oral administration of caffeine exerts a photoprotective effect through various mechanisms. Specifically, caffeine has been demonstrated to induce apoptosis in DNA damaged epidermal cells and tumors while sparing normal tissue. Mouse models demonstrate that this apoptotic effect is secondary to increased expression of wild-type p53, a tumor suppressor gene that is commonly mutated in UV-related skin cancers. Moreover, caffeine also has a sunscreen-like effect and inhibits formation of UVB-induced thymine dimers and sunburn skin lesions.

Chemical Properties

white to light yellow crystal powder

Chemical Properties

Caffeine is the alkaloid 1,3,7-trimethylxanthine. It is one of the xanthine derivatives present up to 1.5% in seeds of coffee (Coffea arabica L.) and up to 5% in the leaves of tea (Camelia sinensis). It is a component of the beverages made from these plants. Caffeine is also a component of chocolate (Theobroma cacao) and the cola nut (Cola acuminata Schott and Endel. and related species), the extract of which is used in cola drinks. It is virtually odorless. Caffeine is added to cola-type beverages for its enhancement of flavor. Subtle and subliminal flavors are widely appreciated by consumers and caffeine has a modifying effect on other components of the beverage. The threshold for detecting the presence of caffeine in liquid foods varies depending on the nature of other substances present, but lies close to the level characteristic of currently produced cola-type beverages. The threshold for detection of caffeine in water has been shown to be 0.0095%; in liquid foods, 0.0184%. In one study, panelists could distinguish a solution containing 0.0058% caffeine from the control. The threshold for detecting taste difference between an aqueous solution of caffeine and a water control was also shown to be 0.005% caffeine and to distinguish bitterness, 0.011% caffeine. In aqueous solutions containing threshold and subthreshold concentrations of caffeine, sucrose, citric acid and salt, all compounds depressed the taste intensity of each other.*

Physical properties

Appearance: odorless silky needle-like crystal or crystal powder with the color of white or a little yellowish green. Solubility: weathering, easily dissolved in water or chloroform and slightly soluble in water, ethanol, or acetone, very slightly dissolved in ether. Melting point: 235–238?°C.


Caffedrine,Thompson Med.


Reported found in coffee and guarana.


Runge isolated caff eine from coffee in 1819. Caffeine derives its name from the Kaffa region of Ethiopia. Caffeine comes from the German kaffeine, which in turn is derived from the German word for coffee, kaffee. In 1827, a compound isolated from tea was named theine, but this was eventually shown to be caffeine.


Caffeine is a bitter, white crystalline xanthine alkaloid that acts as a stimulant drug and a reversible acetylcholinesterase inhibitor. Caffeine is found in varying quantities in the seeds, leaves, and fruit of some plants, where it acts as a natural pesticide that paralyzes and kills certain insects feeding on the plants. In humans, caffeine acts as a central nervous system stimulant, temporarily warding off drowsiness and restoring alertness. Caffeine is a cardiac and respiratory stimulant; diuretic. Caffeine is toxic at sufficiently high doses.


CNS stimulant respiratory stimulant;adenosine receptors antagonist


Caffeine has widespread therapeutic use. It is widely used in headache (migraine) remedies such as aspirin and other analgesics. Caffeine is a mild vasoconstrictor and its ability to constrict blood vessels serving the brain explains its use to relieve headache. Caffeine is a common substance in medications to treat apnea in premature infants. Apparently, the area of the brain controlling respiration in premature infants is not fully developed and caffeine helps to stimulate this portion of the brain. The combination of caffeine and ephedrine is used in dietary and athletic supplements, and their role as appetite suppressant and energy boosters has been extensively studied.


Caffeine is consumed in coffee, tea, cocoa,chocolate, and soft drinks. It occurs naturallyin the leaves of coffee, tea, and mate and in ′cola nuts. It is used in medicine and found inmany drugs. It is used as a cardiac stimulant.


caffeine has a lipolytic effect on fatty cells, able to break down lipids and release fatty acids. given this ability and its draining properties, caffeine is used for skin firming and tightening. It is often incorporated into body product formulations targeting cellulite and slimming, as well as in eye creams that claim to reduce puffiness. Among its constituents are tannin and the alkaloid methylxanthine. Caffeine is a bitter-tasting, odorless white powder that occurs naturally in coffee, cola, guana paste, kola nuts, and tea. It is obtained as a by-product of decaffeinated coffee.


Caffeine is a white powder or needles that are odorless and have a bitter taste. it occurs naturally in tea leaves, coffee, cocoa, and cola nuts. it is a food additive used in soft drinks for its mildly stimulat- ing effect and distinctive taste note. it is used in cola-type beverages and is optional in other soft drinks up to 0.02%.


This product is included in the Pharmacopoeia of the People’s Republic of China (2015), the British Pharmacopoeia (2017), the United States Pharmacopeia (40), the Japanese Pharmacopoeia (17th ed.), the European Pharmacopoeia (9.0th ed.), the Indian Pharmacopoeia (2010), and the International Pharmacopoeia (5th ed.). Commonly used dosage forms of caffeine include tablet, powder, and injection. Mainly used dosage forms in the market include caffeine citrate tablets, amidopyrine caffeine tablets, amidopyrine caffeine, children acetaminophen aspirin caffeine tablets, ergotamine caffeine tablets, caffeine sodium benzoate injection, cafe bromine agent, etc.


ChEBI: A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee.

Manufacturing Process

Caffeine was synthesized by the reaction N-chloromethylation of theophylline by action dimethylsulphate in dimethylsulfoxide.

brand name

NoDoz Caplets and Chewable Tablets (Bristol-Myers Products).

Therapeutic Function

Neurotropic, Central stimulant

Aroma threshold values

Detection at 29 to 300 ppm. Also see description.

Taste threshold values

See Description.

General Description

Odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless.

Air & Water Reactions

Efflorescent in air. Water soluble.

Reactivity Profile

Caffeine may be hygroscopic. Aqueous solutions (1.12 mg/mL) are stable for three weeks at 41° F if protected from light. In normal room lighting and at room temperature, solutions are stable for 3 days. Solutions of Caffeine in water, DMSO, 95% ethanol or acetone should be stable for 24 hours under normal lab conditions. REACTIVITY: Caffeine may react with strong oxidizing agents. Caffeine is also incompatible with iodine, silver salts and tannins. Caffeine is a very weak base. Caffeine is decomposed by strong solutions of caustic alkalis.


One grain or more is toxic, 200 μg/m L has been found to inhibit activity of the enzyme DNA polymerase. Use in soft drinks not to exceed 0.02%. Questionable carcinogen.

Health Hazard

Caffeine is a stimulant of the central nervoussystem. It eliminates fatigue and drowsiness. However, high doses cause gastrointestinal motility, restlessness, sleeplessness,nervousness, and tremor. Acute poisoningeffects include nausea, vomiting, headache,excitability, tremor, and sometimes, convulsive coma. Other symptoms may be respiratory depression, muscle contraction, distortedperception, and hallucination. Ingestion of15–20 g may be fatal to humans.
LD50 value, oral (mice): 127 mg/kg
LD50 value, oral (rabbits): 224 mg/kg
Animal studies indicate that caffeine athigh doses produces adverse reproductiveeffects, causing developmental abnormalities. It tested negative in the histidine reversion–Ames and TRP reversion tests.

Fire Hazard

Flash point data for Caffeine are not available; however, Caffeine is probably combustible.

Biological Activity

Central nervous system stimulant. Antagonist at A 1 and A 2A adenosine receptors and inhibitor of cyclic nucleotide phosphodiesterases. Mobilises calcium from intracellular stores and inhibits benzodiazepine binding to GABA receptors.

Clinical Use

The commonly used clinical preparations include caffeine sodium benzoate and ergotamine caffeine. The preparation of caffeine sodium benzoate (injection) is constituted of 0.12?g/ml of caffeine, 0.13?g/ml of sodium benzoate, and cafe bromine mixture (oral liquid). Clinically, it can be used for migraine headaches, cerebral artery dilated headache, or headache caused by histamine. However, it is invalid in the prevention of headaches. The adverse reactions include nausea, vomiting, abdominal pain, and fatigue. Other common symptoms include numbness and tingling of the hands, toes, and face and swelling of the foot and lower limb. Overdose causes severe poisoning, mental disorder, ataxia, convulsions, gray chills of the hand and foot, sensory disturbance, and even death due to coma and respiratory paralysis. Caffeine citrate preparation, including injection and oral solution, is the only internationally approved drug for the treatment of premature infant apnea.

Safety Profile

A human poison by ingestion. An experimental poison by ingestion, subcutaneous, intraperitoneal, intramuscular, rectal, and intravenous routes. Human systemic effects: ataxia, blood pressure elevation, change in heart rate, changes in tubules, convulsions or effect on seizure threshold, dtarrhea, distorted perceptions, hallucinations, hypermotility, muscle contraction, musculoskeletal tumors, nausea or vomiting, toxic psychosis, tremors. A human teratogen causing developmental abnormalities of the craniofacial and musculoskeletal systems, pregnancy termination (abortion), and stillbirth. Human maternal effects include an unspecified effect on labor or chddbirth. Human mutation data reported. An experimental teratogen. Other experimental reproductive effects. Questionable carcinogen with experimental carcinogenic data. Large doses (above 1.0 g> cause palpitation, excitement, insomnia, dtzziness, headache, and vomiting. Continued excessive use of caffeine in tea or coffee may lead to digestive disturbances, constipation, palpitations, shortness of breath, and depressed mental states. It is also implicated in cardiac disorders under those condttions. When heated to decomposition it emits toxic fumes of NOx

Chemical Synthesis

Usually obtained from tea dust in which it is present up to 5% or as a by-product from the manufacture of caffeine-free coffee; synthetically prepared starting with dimethylurea and malonic acid.

Environmental Fate

Caffeine can have profound effects on the cardiovascular system. At least four mechanisms have been proposed for the pro-arrhythmic potential of caffeine in overdose. First, caffeine increases circulating catecholamines. Second, caffeine inhibits phosphodiesterase. Increased circulating catecholamines after caffeine overdose increase b1-receptor stimulation. Stimulation of b1-receptors increases intracellular cAMP by G protein stimulation of adenylate cyclase. The activity of cAMP is prolonged due to its decreased metabolism as phosphodiesterase is inhibited by caffeine. Subsequently, b1-receptor effects are exaggerated and tachydysrhythmias are induced. Third, caffeine increases myocardial intracellular calcium. Caffeine both induces release of calcium from the sarcoplasmic reticulumand blocks calcium’s reuptake into the sarcoplasmic reticulum. This resulting increase in cytosolic calcium may provoke dysrhythmias. Fourth, caffeine blocks cardiac adenosine receptors, which have been shown to be antiarrhythmic.
The hypotension that has been noted with overdoses of caffeine is due primarily to two mechanisms. First, caffeineinduced tachydysrhythmias lead to inadequate filling of the heart and subsequent decrease in cardiac output. Second, caffeine augments β2-effects and causes subsequent vasodilation with resulting hypotension.

Purification Methods

Caffeine crystallises from water or absolute EtOH. [Beilstein 26 III/IV 2338.]

Toxicity evaluation

Caffeine’s production and widespread use as an additive to food and as a stimulant may result in release to the environment through waste systems. It has an estimated vapor pressure of 7.3×10-9 mmHg (25°C), which indicates that it will exist as particulate in the atmosphere. Caffeine is not susceptible to photolysis and if released into soil it has a high mobility based on the Koc of 22.

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