Theophylline

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  • Identifiers

    CAS number
    58-55-9

    Molecular formula
    C7H8N4O2

    SMILES
    CN1C2=C(C(=O)N(C1=O)C)NC=N2

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 57.95%
    Bitter 32.68%
    Burnt 29.98%
    Roasted 18.59%
    Musty 18.52%
    Nutty 17.5%
    Pungent 15.49%
    Caramellic 14.96%
    Animal 14.07%
    Popcorn 14.06%

     

    Flavor
    Bitter 94.11%
    Odorless 41.29%
    Bread crust 20.27%
    Nitrile 19.98%
    Very strong 19.77%
    Cedarleaf 19.38%
    Sweet-like 19.28%
    Indole 19.21%
    Rotten 19.17%
    Formyl 19.12%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.0

    pKa est.
    8.37 (weak base)

    Molecular weight
    180.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    647°C

    Melting point expt.

    • 522 to 525 °F (NTP, 1992)
    • 273 °C
    • 274 °C
    • 270-274 °C

    Flash point

    • 234.72 ˚C est.

    Solubility expt.

    • >27 [ug/mL] (The mean of the results at pH 7.4)
    • 1 to 5 mg/mL at 70.7 °F (NTP, 1992)
    • 7360 mg/L (at 25 °C)
    • In water, 7,360 mg/L at 25 °C
    • Slightly soluble in water
    • Slightly soluble in ethanol, ether, chloroform
    • Slightly soluble in alcohol; more soluble in hot water; soluble in alkaline solutions
    • 7.36 mg/mL at 25 °C
    • Solubility in water: moderate

  • Synonyms

    • theophylline
    • 58-55-9
    • 1,3-Dimethylxanthine
    • Elixophyllin
    • Theophyllin
    • Theolair
    • Theophylline anhydrous
    • Nuelin
    • Respbid
    • Theocin
    • Elixophylline
    • Lanophyllin
    • Pseudotheophylline
    • Solosin
    • Theovent
    • Uniphyl
    • Slo-phyllin
    • Theo-dur
    • Armophylline
    • Liquophylline
    • Parkophyllin
    • Accurbron
    • Aerolate
    • Bronkodyl
    • Doraphyllin
    • Elixicon
    • Maphylline
    • Medaphyllin
    • Optiphyllin
    • Teofyllamin
    • Theocontin
    • Theograd
    • Uniphyllin
    • Xantivent
    • Austyn
    • Elixex
    • Teolair
    • Theobid
    • Theofol
    • Theolix
    • Acet-theocin
    • Slo-bid
    • Aerolate III
    • Euphylong
    • Synophylate
    • Theacitin
    • Theophyl-225
    • Duraphyl
    • Sustaire
    • Somophyllin-t
    • Constant-T
    • Theophylline, anhydrous
    • Teofilina
    • Theochron
    • Asmax
    • Quibron T/SR
    • Theal tablets
    • 1,3-dimethyl-7H-purine-2,6-dione
    • Bronkodyl SR
    • Theoclair-SR
    • Theoclear LA
    • Quibron-T
    • Spophyllin retard
    • Aquaphyllin
    • Theophyline
    • Theoclear 80
    • Theodur
    • Theostat 80
    • Theo-11
    • Choledyl SA
    • Synophylate-L.A. Cenules
    • Theo-Dur-Sprinkle
    • Elixomin
    • Theodel
    • Theolixir
    • Theophyl
    • 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione
    • LaBID
    • Elixophyllin SR
    • Theophylline-SR
    • Pro-vent
    • Somophyllin-CRT
    • Aerolate SR
    • Theophyl-SR
    • Somophyllin-DF
    • Theona P
    • Uni-Dur
    • Theoclear-80
    • Quibron-T/SR
    • T-Phyl
    • Pulmidur
    • Theoclear-200
    • Teonova
    • Theo-24
    • Unifyl
    • Theolair-SR
    • Theobid Jr.
    • GS 2591A
    • Euphylline
    • Theoclear L.A.-130
    • Bronkotabs
    • Xanthine, 1,3-dimethyl-
    • 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione
    • Theo-Organidin
    • NSC 2066
    • 1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
    • C7H8N4O2
    • X 115
    • 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-
    • Dimethylxanthine
    • CCRIS 4729
    • Purine-2,6(1H,3H)-dione, 1,3-dimethyl-
    • HSDB 3399
    • Doxophylline metabolite m3
    • Theophylline melting point standard
    • Theal tabl.
    • NSC-2066
    • EINECS 200-385-7
    • MFCD00079619
    • 1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
    • UNII-0I55128JYK
    • Theophylline,anhydrous
    • DTXSID5021336
    • CHEBI:28177
    • AI3-50216
    • 0I55128JYK
    • 2,6-Dihydroxy-1,3-dimethylpurine
    • 1,3-dimethyl-1H-purine-2,6(3H,9H)-dione

  • Applications

    Theophylline (CAS 58-55-9) is primarily employed in pharmaceuticals as an active ingredient in certain respiratory formulations and as a precursor for the synthesis of other xanthine derivatives; in the chemical industry it is used as a key intermediate for producing related xanthine compounds; in analytical chemistry it serves as a reference standard for method development and quantification of xanthines in chromatographic analyses; in research settings it is used as a building block to explore structure-activity relationships and to support the development of new xanthine-based compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.2
    methanol 5.26
    isopropanol 2.63
    water 5.36
    ethyl acetate 1.51
    n-propanol 3.19
    acetone 2.52
    n-butanol 2.84
    acetonitrile 2.59
    DMF 17.71
    toluene 0.69
    isobutanol 2.83
    1,4-dioxane 4.19
    methyl acetate 2.49
    THF 7.53
    2-butanone 3.86
    n-pentanol 2.45
    sec-butanol 3.26
    n-hexane 0.09
    ethylene glycol 7.72
    NMP 16.52
    cyclohexane 0.06
    DMSO 26.23
    n-butyl acetate 2.27
    n-octanol 0.98
    chloroform 4.01
    n-propyl acetate 1.56
    acetic acid 4.98
    dichloromethane 5.86
    cyclohexanone 5.36
    propylene glycol 4.8
    isopropyl acetate 1.05
    DMAc 19.42
    2-ethoxyethanol 10.58
    isopentanol 3.03
    n-heptane 0.11
    ethyl formate 3.79
    1,2-dichloroethane 3.64
    n-hexanol 2.09
    2-methoxyethanol 19.88
    isobutyl acetate 1.02
    tetrachloromethane 0.94
    n-pentyl acetate 2.15
    transcutol 5.71
    n-heptanol 1.77
    ethylbenzene 0.53
    MIBK 2.0
    2-propoxyethanol 9.94
    tert-butanol 3.13
    MTBE 1.27
    2-butoxyethanol 6.94
    propionic acid 3.5
    o-xylene 0.73
    formic acid 15.31
    diethyl ether 1.0
    m-xylene 0.61
    p-xylene 0.97
    chlorobenzene 1.43
    dimethyl carbonate 2.29
    n-octane 0.07
    formamide 18.85
    cyclopentanone 7.97
    2-pentanone 2.58
    anisole 1.58
    cyclopentyl methyl ether 2.17
    gamma-butyrolactone 10.23
    1-methoxy-2-propanol 10.35
    pyridine 5.71
    3-pentanone 1.96
    furfural 18.16
    n-dodecane 0.06
    diethylene glycol 16.27
    diisopropyl ether 0.33
    tert-amyl alcohol 3.78
    acetylacetone 2.76
    n-hexadecane 0.07
    acetophenone 2.77
    methyl propionate 2.38
    isopentyl acetate 2.32
    trichloroethylene 6.82
    n-nonanol 1.06
    cyclohexanol 2.03
    benzyl alcohol 3.59
    2-ethylhexanol 1.41
    isooctanol 1.6
    dipropyl ether 1.04
    1,2-dichlorobenzene 1.9
    ethyl lactate 3.15
    propylene carbonate 4.99
    n-methylformamide 10.9
    2-pentanol 1.65
    n-pentane 0.07
    1-propoxy-2-propanol 5.68
    1-methoxy-2-propyl acetate 3.07
    2-(2-methoxypropoxy) propanol 4.78
    mesitylene 0.36
    ε-caprolactone 5.57
    p-cymene 0.63
    epichlorohydrin 13.78
    1,1,1-trichloroethane 1.9
    2-aminoethanol 7.72
    morpholine-4-carbaldehyde 15.97
    sulfolane 17.81
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 4.4
    n-hexyl acetate 1.79
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 5.25
    sec-butyl acetate 0.95
    tert-butyl acetate 1.3
    decalin 0.09
    glycerin 15.49
    diglyme 9.57
    acrylic acid 4.7
    isopropyl myristate 0.8
    n-butyric acid 3.94
    acetyl acetate 0.86
    di(2-ethylhexyl) phthalate 2.15
    ethyl propionate 1.61
    nitromethane 9.72
    1,2-diethoxyethane 1.82
    benzonitrile 3.71
    trioctyl phosphate 1.61
    1-bromopropane 1.44
    gamma-valerolactone 15.64
    n-decanol 0.81
    triethyl phosphate 2.04
    4-methyl-2-pentanol 1.18
    propionitrile 2.81
    vinylene carbonate 5.04
    1,1,2-trichlorotrifluoroethane 15.61
    DMS 1.87
    cumene 0.52
    2-octanol 1.17
    2-hexanone 2.39
    octyl acetate 1.2
    limonene 0.7
    1,2-dimethoxyethane 10.91
    ethyl orthosilicate 1.75
    tributyl phosphate 1.62
    diacetone alcohol 4.64
    N,N-dimethylaniline 1.6
    acrylonitrile 4.81
    aniline 2.32
    1,3-propanediol 9.8
    bromobenzene 1.07
    dibromomethane 3.06
    1,1,2,2-tetrachloroethane 5.67
    2-methyl-cyclohexyl acetate 1.9
    tetrabutyl urea 2.49
    diisobutyl methanol 0.91
    2-phenylethanol 3.06
    styrene 0.51
    dioctyl adipate 1.43
    dimethyl sulfate 7.32
    ethyl butyrate 1.86
    methyl lactate 5.22
    butyl lactate 3.67
    diethyl carbonate 1.64
    propanediol butyl ether 4.96
    triethyl orthoformate 1.74
    p-tert-butyltoluene 0.53
    methyl 4-tert-butylbenzoate 3.81
    morpholine 6.53
    tert-butylamine 1.18
    n-dodecanol 0.61
    dimethoxymethane 7.64
    ethylene carbonate 3.63
    cyrene 8.94
    2-ethoxyethyl acetate 2.95
    2-ethylhexyl acetate 1.78
    1,2,4-trichlorobenzene 2.61
    4-methylpyridine 4.82
    dibutyl ether 0.71
    2,6-dimethyl-4-heptanol 0.91
    DEF 4.8
    dimethyl isosorbide 7.92
    tetrachloroethylene 4.07
    eugenol 6.04
    triacetin 2.01
    span 80 3.33
    1,4-butanediol 5.48
    1,1-dichloroethane 1.99
    2-methyl-1-pentanol 2.83
    methyl formate 8.35
    2-methyl-1-butanol 3.31
    n-decane 0.09
    butyronitrile 3.0
    3,7-dimethyl-1-octanol 1.06
    1-chlorooctane 0.41
    1-chlorotetradecane 0.2
    n-nonane 0.08
    undecane 0.08
    tert-butylcyclohexane 0.1
    cyclooctane 0.03
    cyclopentanol 3.52
    tetrahydropyran 1.93
    tert-amyl methyl ether 1.53
    2,5,8-trioxanonane 6.84
    1-hexene 0.38
    2-isopropoxyethanol 5.19
    2,2,2-trifluoroethanol 7.41
    methyl butyrate 2.72

    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