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

Caffeine Properties

Melting point:
234-236.5 °C(lit.)
Boiling point:
refractive index 
1.6590 (estimate)
Flash point:
storage temp. 
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 0.6 (Uncertain)
Crystals or Crystalline Powder
Silky white or white
pH (10g/l, 25℃) : 5.5~6.5
Water Solubility 
20 g/L (20 ºC)
178 ºC
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)
SCOGS (Select Committee on GRAS Substances)
CAS DataBase Reference
58-08-2(CAS DataBase Reference)
182.1180; 310.545
EWG's Food Scores
NCI Dictionary of Cancer Terms
NIST Chemistry Reference
3 (Vol. 51) 1991
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(27)

Manufacturer Product number Product description CAS number Packaging Price Updated Buy
Sigma-Aldrich C0750 Caffeine powder, ReagentPlus? 5 g $20.8 2021-03-22 Buy
Sigma-Aldrich C0750 Caffeine powder, ReagentPlus? 100 g $42.3 2021-03-22 Buy
Sigma-Aldrich W222402 Caffeine anhydrous, 99%, FCC, FG 58-08-2 sample-k $50 2021-03-22 Buy
Sigma-Aldrich W222402 Caffeine anhydrous, 99%, FCC, FG 1 kg $71 2021-03-22 Buy
Sigma-Aldrich 75035 Mettler-Toledo Calibration substance ME 18872, Caffeine analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC) 5 g $77.6 2021-03-22 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.

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.*


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 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%.


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


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.

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.

Purification Methods

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

Caffeine Preparation Products And Raw materials

Raw materials

Preparation Products

Caffeine Spectrum

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