Furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione

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  • Identifiers

    CAS number
    84650-00-0

    Molecular formula
    C25H28N6O7

    SMILES
    CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Odorless 55.16%
    Nutty 33.4%
    Roasted 31.14%
    Popcorn 27.93%
    Burnt 26.71%
    Sweet 23.62%
    Caramellic 19.52%
    Fishy 16.89%
    Bitter 16.79%
    Musty 16.32%

     

    Flavor
    Bitter 87.67%
    Odorless 25.18%
    Cedarleaf 19.36%
    Sweet-like 18.85%
    Nitrile 18.67%
    Taco 18.57%
    Bread crust 18.3%
    Cereal 18.17%
    Roasted peanuts 18.13%
    Bland 17.95%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    6.31 (neutral)

    Molecular weight
    524.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    421°C

    Flash point

    • 176.59 ˚C est.

  • Synonyms

    • 84650-00-0
    • furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
    • Coffee CO2 Colombia (oil soluble)
    • Coffee CO2 extract Arabica (oil soluble)
    • 84650-00-0

  • Applications

    Furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione (CAS 84650-00-0) is primarily used as an intermediate and building block in organic synthesis, notably for assembling heterocyclic purine/pyrimidin derivatives in pharmaceutical research; it can serve as a scaffold in medicinal chemistry and lead generation; it may function as a precursor for ionic liquids or pyridinium-based catalysts and phase-transfer systems; it offers routes to functionalized monomers or additives for polymers, coatings, and materials; and it might be evaluated for fragrance or flavor applications as an intermediate, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.02
    methanol 6.04
    isopropanol 1.58
    water 26.85
    ethyl acetate 2.67
    n-propanol 1.43
    acetone 2.63
    n-butanol 1.32
    acetonitrile 7.53
    DMF 16.45
    toluene 1.47
    isobutanol 1.53
    1,4-dioxane 4.96
    methyl acetate 3.91
    THF 4.78
    2-butanone 2.65
    n-pentanol 1.03
    sec-butanol 1.63
    n-hexane 0.04
    ethylene glycol 10.37
    NMP 25.61
    cyclohexane 0.09
    DMSO 27.95
    n-butyl acetate 3.39
    n-octanol 1.46
    chloroform 18.99
    n-propyl acetate 1.53
    acetic acid 16.15
    dichloromethane 22.54
    cyclohexanone 7.68
    propylene glycol 5.04
    isopropyl acetate 1.83
    DMAc 23.89
    2-ethoxyethanol 6.86
    isopentanol 1.79
    n-heptane 0.08
    ethyl formate 7.75
    1,2-dichloroethane 8.41
    n-hexanol 2.07
    2-methoxyethanol 17.65
    isobutyl acetate 1.26
    tetrachloromethane 3.66
    n-pentyl acetate 2.92
    transcutol 9.53
    n-heptanol 2.14
    ethylbenzene 0.79
    MIBK 1.89
    2-propoxyethanol 12.54
    tert-butanol 2.18
    MTBE 0.55
    2-butoxyethanol 8.91
    propionic acid 6.75
    o-xylene 1.7
    formic acid 70.04
    diethyl ether 0.52
    m-xylene 1.54
    p-xylene 1.46
    chlorobenzene 4.47
    dimethyl carbonate 4.85
    n-octane 0.06
    formamide 58.59
    cyclopentanone 9.83
    2-pentanone 1.94
    anisole 1.72
    cyclopentyl methyl ether 1.76
    gamma-butyrolactone 21.31
    1-methoxy-2-propanol 9.47
    pyridine 10.06
    3-pentanone 1.8
    furfural 46.66
    n-dodecane 0.08
    diethylene glycol 29.25
    diisopropyl ether 0.27
    tert-amyl alcohol 2.31
    acetylacetone 5.06
    n-hexadecane 0.09
    acetophenone 4.67
    methyl propionate 3.71
    isopentyl acetate 3.49
    trichloroethylene 25.62
    n-nonanol 1.49
    cyclohexanol 2.21
    benzyl alcohol 5.14
    2-ethylhexanol 1.6
    isooctanol 2.0
    dipropyl ether 0.63
    1,2-dichlorobenzene 7.1
    ethyl lactate 5.05
    propylene carbonate 14.63
    n-methylformamide 16.02
    2-pentanol 0.9
    n-pentane 0.04
    1-propoxy-2-propanol 7.51
    1-methoxy-2-propyl acetate 6.71
    2-(2-methoxypropoxy) propanol 8.25
    mesitylene 1.03
    ε-caprolactone 10.2
    p-cymene 1.35
    epichlorohydrin 20.23
    1,1,1-trichloroethane 6.59
    2-aminoethanol 7.41
    morpholine-4-carbaldehyde 28.26
    sulfolane 32.06
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 2.93
    n-hexyl acetate 3.07
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 8.12
    sec-butyl acetate 1.01
    tert-butyl acetate 1.78
    decalin 0.1
    glycerin 24.23
    diglyme 14.2
    acrylic acid 12.91
    isopropyl myristate 1.14
    n-butyric acid 6.52
    acetyl acetate 3.79
    di(2-ethylhexyl) phthalate 4.14
    ethyl propionate 1.79
    nitromethane 32.18
    1,2-diethoxyethane 1.64
    benzonitrile 10.54
    trioctyl phosphate 2.82
    1-bromopropane 1.64
    gamma-valerolactone 24.88
    n-decanol 1.1
    triethyl phosphate 3.41
    4-methyl-2-pentanol 0.96
    propionitrile 4.47
    vinylene carbonate 20.63
    1,1,2-trichlorotrifluoroethane 45.82
    DMS 5.36
    cumene 0.83
    2-octanol 1.35
    2-hexanone 1.41
    octyl acetate 1.71
    limonene 1.14
    1,2-dimethoxyethane 6.46
    ethyl orthosilicate 2.58
    tributyl phosphate 3.01
    diacetone alcohol 5.86
    N,N-dimethylaniline 1.95
    acrylonitrile 11.41
    aniline 4.21
    1,3-propanediol 8.61
    bromobenzene 3.98
    dibromomethane 8.71
    1,1,2,2-tetrachloroethane 17.31
    2-methyl-cyclohexyl acetate 2.9
    tetrabutyl urea 4.18
    diisobutyl methanol 1.11
    2-phenylethanol 6.53
    styrene 0.77
    dioctyl adipate 2.15
    dimethyl sulfate 15.76
    ethyl butyrate 2.38
    methyl lactate 10.79
    butyl lactate 6.27
    diethyl carbonate 2.67
    propanediol butyl ether 8.29
    triethyl orthoformate 2.3
    p-tert-butyltoluene 1.13
    methyl 4-tert-butylbenzoate 6.63
    morpholine 5.7
    tert-butylamine 0.86
    n-dodecanol 0.79
    dimethoxymethane 6.15
    ethylene carbonate 13.14
    cyrene 15.84
    2-ethoxyethyl acetate 5.02
    2-ethylhexyl acetate 2.66
    1,2,4-trichlorobenzene 9.58
    4-methylpyridine 8.4
    dibutyl ether 0.6
    2,6-dimethyl-4-heptanol 1.11
    DEF 4.89
    dimethyl isosorbide 14.28
    tetrachloroethylene 13.61
    eugenol 10.76
    triacetin 5.14
    span 80 6.01
    1,4-butanediol 4.36
    1,1-dichloroethane 5.18
    2-methyl-1-pentanol 1.52
    methyl formate 16.84
    2-methyl-1-butanol 1.74
    n-decane 0.11
    butyronitrile 3.84
    3,7-dimethyl-1-octanol 1.69
    1-chlorooctane 0.64
    1-chlorotetradecane 0.29
    n-nonane 0.09
    undecane 0.09
    tert-butylcyclohexane 0.09
    cyclooctane 0.05
    cyclopentanol 3.37
    tetrahydropyran 1.41
    tert-amyl methyl ether 0.77
    2,5,8-trioxanonane 10.57
    1-hexene 0.16
    2-isopropoxyethanol 4.07
    2,2,2-trifluoroethanol 32.83
    methyl butyrate 2.73

    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