Methylsilanol carboxymethyl theophylline

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  • Identifiers

    CAS number
    105883-42-9

    Molecular formula
    C10H14N4O6Si

    SMILES
    CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O[Si](C)(O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.8%
    Bitter 19.7%
    Grape 17.24%
    Clean 16.53%
    Milky 16.13%
    Sour 14.45%
    Cooked 14.42%
    Savory 14.4%
    Animal 13.55%
    Burnt 13.35%

     

    Flavor
    Bitter 64.93%
    Odorless 57.84%
    Mild 31.7%
    Bland 29.2%
    Very mild 25.84%
    Sweet-like 21.03%
    Yeast 20.02%
    Bread crust 19.06%
    Cedarleaf 18.91%
    Nitrile 18.8%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    7.09 (neutral)

    Molecular weight
    314.33 g/mol

    Flash point

    • 252.94 ˚C est.

  • Synonyms

    • Methylsilanol carboxymethyl theophylline
    • UNII-0F2JP236PP
    • 0F2JP236PP
    • 105883-42-9
    • 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, dihydroxymethylsilyl ester
    • DTXSID20147380
    • DIHYDROXYMETHYLSILYL 7-THEOPHYLLINEACETATE
    • RefChem:158313
    • DTXCID1069871
    • METHYLSILANOL CARBOXYMETHYL THEOPHYLLINE [INCI]
    • SCHEMBL29661994
    • Q27236701
    • Dihydroxy(methyl)silyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate
    • 105883-42-9

  • Applications

    Methylsilanol carboxymethyl theophylline (CAS 105883-42-9) is used as an intermediate and functional additive for polymer systems, including silicone-containing matrices, leveraging its silanol functionality to participate in surface modification and, where appropriate, crosslinking. In pharmaceutical or specialty chemical contexts, it may serve as an intermediate or precursor for the synthesis of theophylline derivatives or other functionalized compounds. In coatings and inks, it can act as a surface modifier and adhesion promoter to improve adhesion and compatibility between substrates and formulations. In electronics and adhesive polymer formulations, it may be considered as a crosslinking or stabilizing agent in specialty polymers due to the silanol group. Its actual use depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.46
    methanol 3.29
    isopropanol 0.61
    water 3.86
    ethyl acetate 0.7
    n-propanol 1.08
    acetone 1.22
    n-butanol 0.84
    acetonitrile 1.25
    DMF 25.52
    toluene 0.15
    isobutanol 0.59
    1,4-dioxane 1.17
    methyl acetate 1.14
    THF 4.63
    2-butanone 1.94
    n-pentanol 0.56
    sec-butanol 0.88
    n-hexane 0.03
    ethylene glycol 5.14
    NMP 78.92
    cyclohexane 0.03
    DMSO 57.38
    n-butyl acetate 0.96
    n-octanol 0.28
    chloroform 0.5
    n-propyl acetate 0.95
    acetic acid 4.54
    dichloromethane 1.16
    cyclohexanone 2.94
    propylene glycol 5.61
    isopropyl acetate 0.37
    DMAc 34.84
    2-ethoxyethanol 7.73
    isopentanol 0.59
    n-heptane 0.05
    ethyl formate 2.24
    1,2-dichloroethane 0.72
    n-hexanol 0.36
    2-methoxyethanol 20.79
    isobutyl acetate 0.38
    tetrachloromethane 0.06
    n-pentyl acetate 0.74
    transcutol 6.3
    n-heptanol 0.41
    ethylbenzene 0.12
    MIBK 0.58
    2-propoxyethanol 6.39
    tert-butanol 0.41
    MTBE 0.15
    2-butoxyethanol 3.62
    propionic acid 2.92
    o-xylene 0.15
    formic acid 29.17
    diethyl ether 0.35
    m-xylene 0.11
    p-xylene 0.19
    chlorobenzene 0.19
    dimethyl carbonate 1.94
    n-octane 0.02
    formamide 35.3
    cyclopentanone 7.5
    2-pentanone 1.25
    anisole 0.54
    cyclopentyl methyl ether 0.98
    gamma-butyrolactone 13.71
    1-methoxy-2-propanol 9.77
    pyridine 2.82
    3-pentanone 1.13
    furfural 20.17
    n-dodecane 0.01
    diethylene glycol 13.27
    diisopropyl ether 0.07
    tert-amyl alcohol 0.66
    acetylacetone 1.66
    n-hexadecane 0.02
    acetophenone 1.43
    methyl propionate 1.93
    isopentyl acetate 0.69
    trichloroethylene 1.34
    n-nonanol 0.3
    cyclohexanol 0.56
    benzyl alcohol 1.12
    2-ethylhexanol 0.31
    isooctanol 0.31
    dipropyl ether 0.59
    1,2-dichlorobenzene 0.26
    ethyl lactate 3.06
    propylene carbonate 4.86
    n-methylformamide 14.73
    2-pentanol 0.42
    n-pentane 0.02
    1-propoxy-2-propanol 3.89
    1-methoxy-2-propyl acetate 1.87
    2-(2-methoxypropoxy) propanol 3.89
    mesitylene 0.06
    ε-caprolactone 3.94
    p-cymene 0.12
    epichlorohydrin 7.41
    1,1,1-trichloroethane 0.15
    2-aminoethanol 5.57
    morpholine-4-carbaldehyde 26.45
    sulfolane 38.48
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.61
    n-hexyl acetate 0.61
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.07
    sec-butyl acetate 0.43
    tert-butyl acetate 0.37
    decalin 0.02
    glycerin 26.38
    diglyme 7.08
    acrylic acid 5.18
    isopropyl myristate 0.23
    n-butyric acid 2.22
    acetyl acetate 0.38
    di(2-ethylhexyl) phthalate 0.76
    ethyl propionate 1.06
    nitromethane 10.78
    1,2-diethoxyethane 0.81
    benzonitrile 1.08
    trioctyl phosphate 0.48
    1-bromopropane 0.32
    gamma-valerolactone 19.25
    n-decanol 0.23
    triethyl phosphate 1.1
    4-methyl-2-pentanol 0.21
    propionitrile 0.98
    vinylene carbonate 4.4
    1,1,2-trichlorotrifluoroethane 12.6
    DMS 0.99
    cumene 0.1
    2-octanol 0.26
    2-hexanone 1.09
    octyl acetate 0.38
    limonene 0.14
    1,2-dimethoxyethane 6.88
    ethyl orthosilicate 0.75
    tributyl phosphate 0.57
    diacetone alcohol 2.25
    N,N-dimethylaniline 0.62
    acrylonitrile 2.33
    aniline 0.64
    1,3-propanediol 5.44
    bromobenzene 0.14
    dibromomethane 0.54
    1,1,2,2-tetrachloroethane 1.05
    2-methyl-cyclohexyl acetate 0.8
    tetrabutyl urea 1.15
    diisobutyl methanol 0.16
    2-phenylethanol 0.83
    styrene 0.12
    dioctyl adipate 0.58
    dimethyl sulfate 8.37
    ethyl butyrate 1.15
    methyl lactate 7.32
    butyl lactate 2.18
    diethyl carbonate 0.94
    propanediol butyl ether 3.54
    triethyl orthoformate 1.08
    p-tert-butyltoluene 0.09
    methyl 4-tert-butylbenzoate 1.64
    morpholine 2.94
    tert-butylamine 0.13
    n-dodecanol 0.16
    dimethoxymethane 6.37
    ethylene carbonate 2.49
    cyrene 11.61
    2-ethoxyethyl acetate 1.32
    2-ethylhexyl acetate 0.58
    1,2,4-trichlorobenzene 0.45
    4-methylpyridine 1.71
    dibutyl ether 0.26
    2,6-dimethyl-4-heptanol 0.16
    DEF 3.96
    dimethyl isosorbide 7.6
    tetrachloroethylene 0.58
    eugenol 3.21
    triacetin 1.19
    span 80 2.23
    1,4-butanediol 2.06
    1,1-dichloroethane 0.24
    2-methyl-1-pentanol 0.48
    methyl formate 8.57
    2-methyl-1-butanol 0.74
    n-decane 0.02
    butyronitrile 0.84
    3,7-dimethyl-1-octanol 0.21
    1-chlorooctane 0.09
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.25
    tetrahydropyran 0.62
    tert-amyl methyl ether 0.34
    2,5,8-trioxanonane 5.86
    1-hexene 0.12
    2-isopropoxyethanol 2.86
    2,2,2-trifluoroethanol 4.27
    methyl butyrate 1.81

    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