Caffeine

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  • Identifiers

    CAS number
    58-08-2

    Molecular formula
    C8H10N4O2

    SMILES
    CN1C=NC2=C1C(=O)N(C(=O)N2C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 52.44%
    Bitter 32.5%
    Burnt 27.61%
    Musty 18.83%
    Roasted 18.22%
    Nutty 16.08%
    Animal 15.74%
    Phenolic 15.5%
    Dry 14.53%
    Caramellic 14.37%

     

    Flavor
    Bitter 92.9%
    Odorless 41.02%
    Bread crust 20.65%
    Nitrile 20.33%
    Cedarleaf 20.13%
    Very strong 20.12%
    Bland 19.87%
    Sweet-like 19.82%
    Soybean 19.8%
    Indole 19.63%

     

    Odor impact est.
    Low

    Odor threshold

    • Aroma threshold values: Detection at 29 to 300 ppm

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    6.21 (neutral)

    Molecular weight
    194.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 460 °F (NTP, 1992)
    • 235-237
    • 236.2 °C
    • 238 °C
    • 235 °C

    Boiling point

    • 352 °F at 760 mmHg (sublimes) (NTP, 1992)
    • 178 undefined
    • 178 °C (sublimes)

    Flash point

    • 204.83 ˚C est.

    Solubility expt.

    • 10 to 50 mg/mL at 73 °F (NTP, 1992)
    • 2.17 g/100mL
    • Solubility in water is increased by alkali benzoates, cinnamates, citrates or salicylates
    • In water, 2.16X10+4 mg/L at 25 °C
    • 1 gm dissolves in 46 mL water, 5.5 mL water at 80 °C, 1.5 mL boiling water, 66 mL alcohol, 22 mL alcohol at 60 °C, 50 mL acetone, 5.5 mL chloroform, 530 mL ether, 100 mL benzene, 22 mL boiling benzene.
    • Soluble in pyridine
    • Freely soluble in pyrrole; slightly soluble in petroleum ether; freely soluble in tetrahydrofuran containing about 4% water
    • 21.6 mg/mL at 25 °C
    • Solubility in water, g/100ml: 2.17

  • Synonyms

    • caffeine
    • 58-08-2
    • Guaranine
    • 1,3,7-Trimethylxanthine
    • Methyltheobromine
    • Theine
    • Thein
    • Cafeina
    • Koffein
    • Mateina
    • Alert-pep
    • Caffein
    • Cafipel
    • Coffeine
    • Refresh'n
    • Stim
    • Anhydrous caffeine
    • Cafamil
    • Cafecon
    • Caffedrine
    • Caffine
    • Vivarin
    • Nodaca
    • No-Doz
    • Eldiatric C
    • Hycomine
    • Coffein
    • Dexitac
    • Organex
    • 7-Methyltheophylline
    • Nix Nap
    • Methyltheobromide
    • Coffeinum
    • Durvitan
    • Caffeine, synthetic
    • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
    • Phensal
    • Tirend
    • 1,3,7-Trimethyl-2,6-dioxopurine
    • 1,3,7-Trimethylpurine-2,6-dione
    • Quick-Pep
    • Theophylline, 7-methyl
    • Tri-Aqua
    • Synalgos
    • Kofein
    • Miudol
    • Caffeine, anhydrous
    • DHCplus
    • Theobromine, 1-methyl-
    • 1-methyltheobromine
    • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
    • Caffeine (natural)
    • Xanthine, 1,3,7-trimethyl
    • Propoxyphene Compound 65
    • Methylxanthine theophylline
    • Kofein [Czech]
    • Coffein [German]
    • Koffein [German]
    • caffenium
    • teina
    • Caffeina
    • Caffeina [Italian]
    • NCI-C02733
    • Theophylline Me
    • Theobromine Me
    • 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione
    • CAFFEINE ANHYDROUS
    • FEMA No. 2224
    • 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
    • cafeine
    • SK-65 Compound
    • Caffeinum
    • Anacin
    • HSDB 36
    • Anacin Maximum Strength
    • P-A-C Analgesic Tablets
    • BRN 0017705
    • NSC 5036
    • CCRIS 1314
    • 1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
    • AI3-20154
    • NSC-5036
    • EINECS 200-362-1
    • A.S.A. and Codeine Compound
    • UNII-3G6A5W338E
    • Caffeine melting point standard
    • DTXSID0020232
    • CHEBI:27732
    • 3G6A5W338E
    • MFCD00005758
    • CHEMBL113
    • Caffeine [USP:BAN:JAN]
    • DTXCID40232
    • ESGIC COMPONENT CAFFEINE
    • TRIAD COMPONENT CAFFEINE
    • CFF
    • DIMENHYDRINATE IMPURITY C
    • FEMCET COMPONENT CAFFEINE
    • TREZIX COMPONENT CAFFEINE
    • ANOQUAN COMPONENT CAFFEINE
    • NSC5036
    • CAFERGOT COMPONENT CAFFEINE
    • EC 200-362-1
    • EXCEDRIN COMPONENT CAFFEINE
    • FIORICET COMPONENT CAFFEINE
    • FIORINAL COMPONENT CAFFEINE
    • MIGERGOT COMPONENT CAFFEINE
    • NORGESIC COMPONENT CAFFEINE
    • WIGRAINE COMPONENT CAFFEINE
    • DHC PLUS COMPONENT CAFFEINE
    • INVAGESIC COMPONENT CAFFEINE
    • LANORINAL COMPONENT CAFFEINE
    • 5-26-13-00558 (Beilstein Handbook Reference)
    • ORPHENGESIC COMPONENT CAFFEINE
    • SYNALGOS-DC COMPONENT CAFFEINE
    • Caffeine-13C
    • 1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine
    • MEDIGESIC PLUS COMPONENT CAFFEINE
    • SYNALGOS-DC-A COMPONENT CAFFEINE
    • Caffeine-13C3
    • SK 65 Compound
    • DARVON COMPOUND COMPONENT CAFFEINE
    • INVAGESIC FORTE COMPONENT CAFFEINE
    • CAFFEINE (IARC)
    • CAFFEINE [IARC]
    • CAFFEINE (II)
    • CAFFEINE [II]
    • ORPHENGESIC FORTE COMPONENT CAFFEINE

  • Applications

    Caffeine (CAS 58-08-2) is a purine alkaloid with diverse applications: it is added to beverages such as coffee, tea, energy drinks and soft drinks to stimulate the central nervous system, enhance alertness and cognitive performance; in pharmaceuticals, it is combined with analgesics, cold medicines, migraine formulations and diuretics to improve absorption, potentiate pain relief and combat fatigue; in sports nutrition products, it boosts endurance, increases fat oxidation and supports recovery; in cosmetics and personal-care items, caffeine is utilized to firm skin, reduce puffiness, promote hair growth and provide antioxidant protection; in scientific research, it serves as a key reference compound for pharmacokinetic and molecular biology studies; additionally, caffeine is explored as a mild insect deterrent and catalytic agent in sustainable agriculture.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.0
    methanol 8.7
    isopropanol 5.0
    water 16.16
    ethyl acetate 8.58
    n-propanol 4.64
    acetone 11.09
    n-butanol 4.69
    acetonitrile 12.78
    DMF 40.05
    toluene 7.04
    isobutanol 5.6
    1,4-dioxane 19.46
    methyl acetate 13.14
    THF 23.14
    2-butanone 11.61
    n-pentanol 4.8
    sec-butanol 6.7
    n-hexane 0.24
    ethylene glycol 11.8
    NMP 33.87
    cyclohexane 0.35
    DMSO 43.88
    n-butyl acetate 8.06
    n-octanol 3.31
    chloroform 26.94
    n-propyl acetate 6.2
    acetic acid 20.07
    dichloromethane 33.78
    cyclohexanone 21.9
    propylene glycol 7.57
    isopropyl acetate 4.9
    DMAc 44.45
    2-ethoxyethanol 17.58
    isopentanol 5.98
    n-heptane 0.33
    ethyl formate 14.18
    1,2-dichloroethane 18.0
    n-hexanol 6.05
    2-methoxyethanol 33.87
    isobutyl acetate 4.19
    tetrachloromethane 5.39
    n-pentyl acetate 8.1
    transcutol 10.75
    n-heptanol 5.14
    ethylbenzene 3.16
    MIBK 6.3
    2-propoxyethanol 22.31
    tert-butanol 7.63
    MTBE 3.88
    2-butoxyethanol 14.59
    propionic acid 12.37
    o-xylene 5.02
    formic acid 41.43
    diethyl ether 2.97
    m-xylene 4.36
    p-xylene 5.67
    chlorobenzene 10.44
    dimethyl carbonate 10.64
    n-octane 0.24
    formamide 49.41
    cyclopentanone 26.56
    2-pentanone 7.87
    anisole 6.43
    cyclopentyl methyl ether 8.37
    gamma-butyrolactone 41.38
    1-methoxy-2-propanol 19.22
    pyridine 26.13
    3-pentanone 7.16
    furfural 60.33
    n-dodecane 0.23
    diethylene glycol 33.48
    diisopropyl ether 1.15
    tert-amyl alcohol 9.42
    acetylacetone 12.38
    n-hexadecane 0.27
    acetophenone 10.89
    methyl propionate 10.58
    isopentyl acetate 7.92
    trichloroethylene 42.14
    n-nonanol 3.3
    cyclohexanol 7.7
    benzyl alcohol 13.2
    2-ethylhexanol 4.44
    isooctanol 4.47
    dipropyl ether 2.47
    1,2-dichlorobenzene 12.09
    ethyl lactate 9.63
    propylene carbonate 23.3
    n-methylformamide 27.11
    2-pentanol 3.76
    n-pentane 0.2
    1-propoxy-2-propanol 13.09
    1-methoxy-2-propyl acetate 11.18
    2-(2-methoxypropoxy) propanol 10.36
    mesitylene 2.12
    ε-caprolactone 21.98
    p-cymene 3.02
    epichlorohydrin 45.69
    1,1,1-trichloroethane 13.34
    2-aminoethanol 11.31
    morpholine-4-carbaldehyde 38.75
    sulfolane 49.37
    2,2,4-trimethylpentane 0.31
    2-methyltetrahydrofuran 15.06
    n-hexyl acetate 7.53
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 10.67
    sec-butyl acetate 3.88
    tert-butyl acetate 5.71
    decalin 0.4
    glycerin 26.5
    diglyme 21.4
    acrylic acid 18.57
    isopropyl myristate 2.72
    n-butyric acid 13.47
    acetyl acetate 6.51
    di(2-ethylhexyl) phthalate 6.46
    ethyl propionate 6.17
    nitromethane 42.64
    1,2-diethoxyethane 4.69
    benzonitrile 18.43
    trioctyl phosphate 4.81
    1-bromopropane 5.5
    gamma-valerolactone 42.61
    n-decanol 2.47
    triethyl phosphate 6.73
    4-methyl-2-pentanol 3.1
    propionitrile 9.87
    vinylene carbonate 28.27
    1,1,2-trichlorotrifluoroethane 47.54
    DMS 10.2
    cumene 2.53
    2-octanol 3.67
    2-hexanone 6.95
    octyl acetate 4.16
    limonene 3.1
    1,2-dimethoxyethane 23.5
    ethyl orthosilicate 5.65
    tributyl phosphate 5.16
    diacetone alcohol 13.53
    N,N-dimethylaniline 5.58
    acrylonitrile 19.07
    aniline 12.07
    1,3-propanediol 14.92
    bromobenzene 9.11
    dibromomethane 15.62
    1,1,2,2-tetrachloroethane 30.65
    2-methyl-cyclohexyl acetate 6.47
    tetrabutyl urea 7.03
    diisobutyl methanol 2.71
    2-phenylethanol 11.62
    styrene 3.24
    dioctyl adipate 4.6
    dimethyl sulfate 25.61
    ethyl butyrate 5.96
    methyl lactate 15.18
    butyl lactate 9.85
    diethyl carbonate 5.93
    propanediol butyl ether 10.6
    triethyl orthoformate 5.48
    p-tert-butyltoluene 2.58
    methyl 4-tert-butylbenzoate 12.08
    morpholine 19.88
    tert-butylamine 3.23
    n-dodecanol 1.83
    dimethoxymethane 19.87
    ethylene carbonate 20.7
    cyrene 20.64
    2-ethoxyethyl acetate 10.57
    2-ethylhexyl acetate 6.35
    1,2,4-trichlorobenzene 15.63
    4-methylpyridine 24.1
    dibutyl ether 2.09
    2,6-dimethyl-4-heptanol 2.71
    DEF 14.72
    dimethyl isosorbide 20.12
    tetrachloroethylene 22.89
    eugenol 15.74
    triacetin 8.11
    span 80 8.14
    1,4-butanediol 9.3
    1,1-dichloroethane 11.84
    2-methyl-1-pentanol 6.17
    methyl formate 27.94
    2-methyl-1-butanol 6.21
    n-decane 0.36
    butyronitrile 9.39
    3,7-dimethyl-1-octanol 3.5
    1-chlorooctane 1.73
    1-chlorotetradecane 0.74
    n-nonane 0.3
    undecane 0.28
    tert-butylcyclohexane 0.36
    cyclooctane 0.16
    cyclopentanol 10.97
    tetrahydropyran 7.96
    tert-amyl methyl ether 4.52
    2,5,8-trioxanonane 14.29
    1-hexene 1.04
    2-isopropoxyethanol 11.4
    2,2,2-trifluoroethanol 31.66
    methyl butyrate 9.74

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction