Home Formula Caffeine

Formula of Caffeine (C8H10N4O2)

Identification of Caffeine Chemical Compound

2D chemical structure image of caffeine
Chemical Formula C8H10N4O2
Molecular Weight 194.1906 g/mol
IUPAC Name 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES String Cn1cnc2n(C)c(=O)n(C)c(=O)c12
InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N

Chemical Formula Description

The caffeine molecule contains a total of 24 atom(s). There are 10 Hydrogen atom(s), 8 Carbon atom(s), 4 Nitrogen atom(s) and 2 Oxygen atom(s). A chemical formula of caffeine can therefore be written as:

C8H10N4O2

The chemical formula of caffeine shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

3D chemical structure image of caffeine
Ball-and-stick model of caffeine




More Properties of Caffeine

For physicochemical, thermodynamic, transport, spectra, and other property data & information, the followings are available from “Mol-Instincts”, a chemical database based on quantum mechanics:







Additional Information for Identifying Caffeine Molecule


  • InChI (IUPAC International Chemical Identifier) information of caffeine

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of caffeine is:

    InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

    It can provide a standard way to encode the molecular information of caffeine to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of caffeine is:

    InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for caffeine, but it needs to be linked to the full InChI to get back to the original structure of the caffeine since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of caffeine

    The caffeine compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of caffeine including the registry numbers is given below, if available:

    • EN300-21663
    • BBV-46884337
    • Mettler-Toledo Calibration substance ME 18872, Caffeine, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC)
    • Caffeine, PharmaGrade, EP, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production
    • Caffeine Melting Point Standard, pharmaceutical secondary standard; traceable to USP, Melting range approximately 237??C
    • Caffeine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material
    • Caffeine melting point standard, United States Pharmacopeia (USP) Reference Standard
    • Caffeine for system suitability, European Pharmacopoeia (EP) Reference Standard
    • Caffeine, pharmaceutical secondary standard; traceable to USP, PhEur and BP
    • 3,?7-?DIHYDRO-?1,?3,?7-?TRIMETHYL-?1H-?PURINE-?2,?6-?DIONE
    • Caffeine|3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
    • Caffeine, United States Pharmacopeia (USP) Reference Standard
    • Caffeine solution, analytical standard, 1.0 mg/mL in methanol
    • 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein)
    • 2,6-Dioxo-2,3,6,7-tetrahydro-1,3,7-trimethyl-1H-purine
    • Z112207564
    • S4168,21399
    • F3371-0262
    • Caffeine, European Pharmacopoeia (EP) Reference Standard
    • 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione #
    • Melting point standard 235-237C, analytical standard
    • I14-19223
    • Caffeine, meets USP testing specifications, anhydrous
    • Caffeine, certified reference material, TraceCERT(R)
    • Sugarloaf Spring Caffeine, Caffeinated Spring Water
    • SR-01000075187-1
    • Caffeine, Sigma Reference Standard, vial of 250 mg
    • 3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion
    • Caffeine, anhydrous, tested according to Ph.Eur.
    • 3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI)
    • Caffeine, purum, anhydrous, >=99.0% (HPLC)
    • AB00051930-09
    • 1H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-
    • 1,3,7-trimethyl-3,7-dihydropurine-2,6-dione
    • N2379
    • N1379
    • H2815
    • Maximum Strength Snapback Stimulant Powders
    • SBI-0050216.P004
    • component of A.S.A. Compound (Salt/Mix)
    • O926
    • component of P-A-C Compound (Salt/Mix)
    • Caffeine, SAJ special grade, >=98.5%
    • Jet-alert Maximum Strength Alertness Aid
    • 3,3,7-trimethyl-1H-purine-2,6-dione
    • Caffeine, anhydrous, 99%, FCC, FG
    • Bayer Select Headache Pain (Salt/Mix)
    • Propoxyphene Compound 65 (Salt/Mix)
    • Nodoz Maximum Strength Alertness Aid
    • CCG-38825
    • caffeine (1,3,7-trimethylxanthine)
    • Topcare Stay Awake Maximum Strength
    • CS-M0795
    • CAFFEINE (TRIMETHYL-13C3)
    • Alert Aid Caffeine Capsules 175mg
    • NoDoz Caplets and Chewable Tablets
    • Alert Aid Caffeine Tablets 175mg
    • Pharmakon1600-01500155
    • HMS3435F10
    • HMS3372J18
    • HMS3260N17
    • HMS2232M13
    • Phenfree Caffeine 100mg Capsules
    • Good Neighbor Pharmacy Stay Awake
    • component of Percodan (Salt/Mix)
    • Caffeine, powder, ReagentPlus(R)
    • 1-3-7-TRIMETHYLXANTHINE
    • HMDB01847
    • BDBM10849
    • 1,7-Trimethyl-2,6-dioxopurine
    • component of Dilone (Salt/Mix)
    • ARONIS25359
    • GTPL407
    • Caffeine, 99% 100g
    • D002110
    • Anhydrous caffeine (JP17)
    • Stay Awake Maximum Strength
    • Drowz Away Maximum Strength
    • EC 200-362-1
    • Jet Alert Regular Strength
    • Healthy Accents Stay Awake
    • Spirit (chewable Squares)
    • Jet Alert Double Strength
    • Pep-back Peak Performance
    • Stay Alert Alertness Aid
    • Caffeine Maximum Strength
    • Theine, methyltheobromine
    • Destim - Tab 200mg
    • Xanthine,3,7-trimethyl
    • Lil Drug Store Nosnooze
    • Smart Sense Stay Awake
    • Health Mart Stay Awake
    • 3g6m
    • Good Sense Stay Awake
    • 1,7-Trimethylxanthine
    • Awake Maximum Strength
    • nchembio.243-comp7
    • Cafergot (Salt/Mix)
    • Bristol-Myers Squibb Brand of Caffeine
    • 7-methyl Theophylline
    • 1-methyl-Theobromine
    • Sohmed Alertness Aid
    • Leader Alertness Aid
    • Diurette Water Pills
    • Respia (TN)
    • nchembio774-comp2
    • nchembio.63-comp5
    • Alert Tab 100mg
    • Caffeine 99%
    • Monohydrate Caffeine
    • Equaline Stay Awake
    • Sunmark Stay Awake
    • Circle K Nosnooze
    • Caffeine, BioXtra
    • GlaxoSmithKline Brand of Caffeine
    • Stay Alert Aid
    • Nano Ppc
    • Pep-back Ultra
    • Republic Drug Brand of Caffeine
    • Berlin-Chemie Brand of Caffeine
    • Stay Awake
    • Diurex Watercaps
    • Conrx Alert
    • Pierre Fabre Brand of Caffeine
    • Diurex Ultra
    • Caffeine hydrous
    • Alertness Aid
    • Diurex Ultimate
    • Allertness Aid
    • Thompson Brand 2 of Caffeine
    • Thompson Brand 1 of Caffeine
    • Alert
    • Merck dura Brand of Caffeine
    • peyona
    • nymusa
    • Caffeine [USP:BAN:JAN]
    • Passauer Brand of Caffeine
    • Seid Brand of Caffeine
    • 71701-02-5
    • CAS-58-08-2
    • Percoffedrinol N
    • Coffeinum Purrum
    • Coffeinum N
    • 07E4FB58-FD79-4175-8E3D-05BF96954522
    • Percutafeine
    • cafalgine
    • 1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine
    • I14-4386
    • CU-01000012617-3
    • BRD-K02404261-001-03-5
    • BRD-K02404261-001-02-7
    • 1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione
    • L000155
    • D00528
    • C 0750
    • BIM-0050216.0001
    • 3,7-dihydro-1,3,7-trimethyl-1H-purine
    • SDCCGMLS-0064595.P002
    • SDCCGMLS-0064595.P001
    • 95789-13-2
    • 5-26-13-00558 (Beilstein)
    • MFCD00005758
    • HMS2091O11
    • HMS1920I09
    • 3G6A5W338E
    • HMS502E12
    • CFF
    • Nodoz Maximum Strength Caplets
    • SPECTRUM1500155
    • Bio-0579
    • BIDD:GT0632
    • BIDD:ER0554
    • Dexitac Stay Alert Stimulant
    • BIDD:PXR0172
    • Anhydrous caffeine (JP15)
    • bmse000206
    • 1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
    • Monomethyl derivative of Theophylline
    • Lopac-C-0750
    • Anhydrous caffeine (TN)
    • CAFFEINE ANHYDROUS
    • 2a3b
    • 1l7x
    • 1l5q
    • Caffeine, Monohydrate
    • component of Cafergot
    • Darvon compound-65
    • Caffeine (USP)
    • Caffedrine Caplets
    • 1gfz
    • Ultra Pep-Back
    • Natural Caffeinum
    • Caffeine solution
    • Keep Alert
    • Propoxyphene Compound-65
    • Caffeine Pure
    • FEMA No. 2224
    • A.S.A. and Codeine Compound
    • teina
    • Compound 65
    • P-A-C Analgesic Tablets
    • No Doz
    • Wake-Up
    • Pep-Back
    • Quick Pep
    • Caffeine [BAN:JAN]
    • Anacin Maximum Strength
    • 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione
    • Midol Maximum Strength
    • Cafcit
    • Lanorinal
    • Ercatab
    • Enerjets
    • Caffeina
    • SK-65 Compound
    • SK 65 Compound
    • caffenium
    • cafeine
    • Hycomine Compound
    • Theobromine Me
    • Methylxanthine theophylline
    • Theophylline Me
    • Caffeina [Italian]
    • Xanthine, 1,3,7-trimethyl
    • Caffeine (natural)
    • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
    • 1-methyltheobromine
    • Koffein [German]
    • Coffein [German]
    • Kofein [Czech]
    • Propoxyphene Compound 65
    • 1,3,7-Trimethylpurine-2,6-dione
    • Caffeine, anhydrous
    • Miudol
    • Kofein
    • 1,3,7-Trimethyl-2,6-dioxopurine
    • Tri-Aqua
    • Theobromine, 1-methyl-
    • DHCplus
    • Theophylline, 7-methyl
    • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
    • Tirend
    • Wigraine
    • Coffeinum
    • Quick-Pep
    • Caffeine, synthetic
    • Dasin
    • Phensal
    • Durvitan
    • Methyltheobromide
    • Nix Nap
    • Organex
    • Hycomine
    • Coffein
    • Anhydrous caffeine
    • 7-Methyltheophylline
    • Eldiatric C
    • Vivarin
    • Nodaca
    • Caffine
    • Cafecon
    • Cafamil
    • No-Doz
    • Stim
    • Dexitac
    • Refresh'n
    • Coffeine
    • Caffein
    • Caffedrine
    • Alert-pep
    • 58-08-2
    • Theine
    • Mateina
    • Koffein
    • Thein
    • Cafeina
    • Methyltheobromine
    • Guaranine
    • 1,3,7-Trimethylxanthine
    • caffeine
    • Cafipel

Additional Outstanding Products

Caffeine Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of caffeine?
C8H10N4O2
How many atoms and what are they in the caffeine structure?
24 atom(s) - 10 Hydrogen atom(s), 8 Carbon atom(s), 4 Nitrogen atom(s) and 2 Oxygen atom(s)
How many chemical bonds and what are they in the caffeine structure?
25 bond(s) - 15 non-H bond(s), 7 multiple bond(s), 2 double bond(s), 5 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 nine-membered ring(s), 1 urea (-thio) derivative(s), 1 imide(s) (-thio) and 1 Imidazole(s)
What’s the molecular weight of caffeine?
194.1906 g/mol
What’s the SMILES string of caffeine?
Cn1cnc2n(C)c(=O)n(C)c(=O)c12
What’s the InChI of caffeine?
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
What’s the InChIKey of caffeine?
RYYVLZVUVIJVGH-UHFFFAOYSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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