Molecular Weight 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

Molecular Weight Description

The caffeine molecule consists of 10 Hydrogen atom(s), 8 Carbon atom(s), 4 Nitrogen atom(s) and 2 Oxygen atom(s) - a total of 24 atom(s). The molecular weight of caffeine is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:

$$ 194.1906 · \frac{g}{mol} $$

The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.

Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.

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

    In addition to the molecular weight information, the structural information of caffeine in a textual expression is available via InChi. The full standard InChI of caffeine is given below:

    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 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

    It may allow easier web searches for caffeine. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the caffeine as the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of caffeine

    There may be different names of the caffeine compound depending on the various situations of industrial applications, which are given below including the registry numbers 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 formula of caffeine?
C8H10N4O2
How many atoms and what are the elements in the caffeine molecule?
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 types of bonds are 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 molar mass of caffeine?
194.1906 g/mol
What’s the SMILES format of caffeine?
Cn1cnc2n(C)c(=O)n(C)c(=O)c12
What’s the InChI format 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 string of caffeine?
RYYVLZVUVIJVGH-UHFFFAOYSA-N

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