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Central nervous system drugs

Caffeine

Also known as Guaranine, 1,3,7-Trimethylxanthine, Methyltheobromine

CAS 58-08-2Formula C8H10N4O2Molar mass 194.19 g/molEC 200-362-1
GHS signal word: Warning. Pictograms: Harmful or irritant 276 suppliers listed Drug substance
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Caffeine chemical structure, C8H10N4O2, CAS 58-08-2
2D chemical structure

Key facts

What buyers check first

All properties
Appearance
White, prismatic crystals
Melting point
236.2 °C
Boiling point
178 °C
Density
1.23 g/cm³
Solubility
Solubility in water is increased by alkali benzoates, cinnamates, citrates or salicylates
HS code
293930
Category
Central nervous system drugs
UN number
UN 1544
Illustrative photo, colourless crystals beside an amber glass bottle on a laboratory bench
Typical packagingIllustrative packaging image, not the actual product

What is Caffeine?

Plain description, key identifiers and synonyms

Caffeine is 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. It has a role as a geroprotector, a mutagen, a central nervous system stimulant, a psychotropic drug, a diuretic, a xenobiotic, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an adenosine A2A receptor antagonist, an adjuvant, a food additive, a ryanodine receptor agonist, an adenosine receptor antagonist, a mouse metabolite, a plant metabolite, a fungal metabolite, an environmental contaminant and a human blood serum metabolite. It is a purine alkaloid and a trimethylxanthine.

Caffeine is a chemical compound used as a stimulant.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
1,3,7-trimethylpurine-2,6-dione
CAS number
58-08-2 CAS number cross-checkedOther or deprecated CAS: 114303-55-8
EC numbers
200-362-1, 619-173-4
Molecular formula
C8H10N4O2
UNII
3G6A5W338E
MDL number
MFCD00005758
INCI name
CAFFEINE
InChIKey
RYYVLZVUVIJVGH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
SMILES (canonical and isomeric)
CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Synonyms

  • Guaranine
  • 1,3,7-Trimethylxanthine
  • Methyltheobromine
  • Theine
  • Thein
  • Cafeina
  • Caffein
  • Cafipel
  • Koffein
  • Mateina
  • Alert-pep
  • Coffeine
  • Anhydrous caffeine
  • Refresh'n
  • Caffedrine
  • Vivarin
  • Stim
  • No-Doz
  • Cafamil
  • Cafecon
  • Caffine
  • Dexitac
  • Nodaca
  • 7-Methyltheophylline
  • Eldiatric C
Show all 39 synonyms
  • Durvitan
  • Hycomine
  • Organex
  • Nix Nap
  • Methyltheobromide
  • Coffeinum
  • Coffein
  • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
  • Tirend
  • 1,3,7-Trimethylpurine-2,6-dione
  • 1,3,7-Trimethyl-2,6-dioxopurine
  • Tri-Aqua
  • Kofein
  • Caffeine, anhydrous

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Appearance
White, prismatic crystalsexp.
Odour
Odorlessexp.
Taste
Bitter tasteexp.
Melting point
236.2 °Cexp.
Boiling point
178 °Cexp.
Density
1.23 g/cm³exp.
Solubility
Solubility in water is increased by alkali benzoates, cinnamates, citrates or salicylatesexp.
Vapour pressure
9.0 × 10⁻⁷ mm Hg at 25 °C /Extrapolated/exp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
194.19 g/molcalc.
Exact mass
194.0804 Dacalc.
LogP (octanol/water)
-1.03calc.
Topological polar surface area
61.82 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
0calc.
Heavy atoms
14calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.38calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=c1[nH]c(=O)c2[nH]cnc2[nH]1

O=c1[nH]c(=O)c2[nH]cnc2[nH]1

2 rings, 11 atoms, the Xanthine ring system.

1,880 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H302Harmful if swallowed.
Precautionary statements (5)
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P301 + P317If swallowed: Get medical help.
  • P330Rinse mouth.
  • P501Dispose of contents and container in accordance with local regulations.
UN number
UN 1544
Transport hazard class
6.1

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Caffeine suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 276 suppliers
30 of 30 offers

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

276 suppliers in 40 countries

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Caffeine price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

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Uses and applications

What the substance is used for, by industry and function

Beverages, medicine.

Caffeine is a substance in wide use. It is predominantly used in the food sector and pharma sector (80% and 16% rspectively). A smaller part is used in cosmetics (3%) or in technical applications (1%). Furthermore caffeine is a naturally occurring substance in various plant species (e.g. 0.9 to 2.6% in green coffee beans). It is a component in coffee, tea and cocoa.

Stimulant for central nervous and respiratory systems, cardiac and respiratory stimulant, diuretic.

Use classes: Natural products, Cosmetics.

Cosmetic ingredient, INCI name CAFFEINE(skin conditioning, perfuming, fragrance)

Pharmacological actions

  • Central Nervous System Stimulants
  • Phosphodiesterase Inhibitors
  • Purinergic P1 Receptor Antagonists

Roles

  • adenosine receptor antagonist
  • adjuvant
  • analgesic
  • anti-anaemic agent
  • anti-arrhythmia drug
  • anti-inflammatory agent
  • anti-obesity agent
  • antineoplastic agent
  • antiparkinson drug
  • antipsoriatic
  • antirheumatic drug
  • antiviral agent
  • cardiovascular drug
  • central nervous system stimulant
  • dermatologic drug
  • diuretic
  • environmental contaminant
  • food additive
  • geroprotector
  • hypoglycemic agent
  • immunosuppressive agent
  • psychotropic drug
  • vasoconstrictor agent
  • xenobiotic

Functional uses

  • Biocide
  • Deodorizer
  • Flavouring and nutrient
  • Fragrance
  • Pharmaceutical
  • Softener and conditioner

Cosmetic functions

  • Fragrance
  • Perfuming
  • Skin conditioning

Pharmacology

Caffeine is a Central Nervous System Stimulant and Methylxanthine. The physiologic effect of caffeine is by means of Central Nervous System Stimulation.

How it is made

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.

Caffeine occurs naturally in tea and coffee, but is prepared synthetically for commercial drug use.

Caffeine is isolated by solvent extraction from green coffee beans and tea leaves. The Zosel high-pressure extraction process is a more sophisticated procedure involving supercritical carbon dioxide, resulting in mild, selective, and toxicologically safe decaffeination.

Regulatory status

Inventories, regulations and trade controls that list this substance

Europe

  • EU harmonised classification (CLP Annex VI)
    Index no: 613-086-00-5

Health and food

  • EU cosmetic ingredient inventory
  • Active ingredient in FDA approved drug labels

United States

  • TSCA inventory (USA)
    Status: Active in US commerce

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Caffeine is traded under.

HS 2939.30Exact HS code

Caffeine and its salts

World exports in 2024
$505M
−17.5% vs 2023, imports $526M
2019 to 2024
Top exporters
  1. China38.7%
  2. Germany32.5%
  3. India * partner reported8.4%
Top importers
  1. United States20.7%
  2. Germany12.7%
  3. Ireland11.7%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Caffeine is indicative (it was matched by name in the HS nomenclature). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Caffeine, based on the data on this page

What is Caffeine?

Caffeine is 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.

What is the CAS number of Caffeine?

The CAS registry number of Caffeine is 58-08-2. Other or deprecated CAS numbers: 114303-55-8.

What is the molecular formula and weight of Caffeine?

The molecular formula of Caffeine is C8H10N4O2 and its molar mass is 194.19 g/mol.

What is Caffeine used for?

Beverages, medicine. Caffeine is a substance in wide use. It is predominantly used in the food sector and pharma sector (80% and 16% rspectively). A smaller part is used in cosmetics (3%) or in technical applications (1%). Furthermore caffeine is a naturally occurring substance in various plant species (e.g.

Is Caffeine hazardous?

Caffeine carries the GHS signal word "Warning". Main hazards: harmful if swallowed. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Caffeine?

Caffeine is usually classified under HS code 293930 (Caffeine and its salts). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Caffeine?

CompoundList lists 276 suppliers of Caffeine in India, United States, China, Germany and 36 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Caffeine in India?

65 suppliers in India list Caffeine on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Caffeine?

Suppliers quote Caffeine on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Caffeine

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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