2-Methyl-3-propylquinoxaline

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  • Identifiers

    CAS number
    40790-42-9

    Molecular formula
    C12H14N2

    SMILES
    CCCC1=NC2=CC=CC=C2N=C1C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 60.07%
    Nutty 51.74%
    Burnt 49.34%
    Earthy 48.53%
    Musty 39.11%
    Hazelnut 38.99%
    Coffee 35.92%
    Animal 33.63%
    Fruity 30.62%
    Potato 28.8%

     

    Flavor
    Nutty 53.69%
    Roasted 50.57%
    Earthy 48.1%
    Musty 43.19%
    Potato 39.45%
    Coffee 37.88%
    Hazelnut 37.58%
    Roast 36.35%
    Cocoa 34.21%
    Meaty 33.06%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    4.92 (weak acid)

    Molecular weight
    186.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    295°C

    Flash point

    • 131.9 ˚C est.

  • Synonyms

    • 2-methyl-3-propylquinoxaline
    • 40790-42-9
    • Maybridge3_004852
    • 3-methyl-2-propyl-quinoxaline
    • CCG-13
    • SCHEMBL7074713
    • HMS1444M12
    • MFCD00219914
    • IDI1_016239
    • SY276994
    • H40821
    • SR-01000639799-1
    • 40790-42-9

  • Applications

    2-Methyl-3-propylquinoxaline, CAS 40790-42-9, is typically used as an organic synthesis intermediate. In industry, it serves as a building block for the preparation of more complex quinoxaline derivatives employed in pharmaceutical and agrochemical development. The quinoxaline core is also exploited as a precursor for dye and pigment chemistries. It is evaluated as a material-science building block for electronics and optoelectronics, including potential use in small-molecule semiconductors and conjugated polymers. It may function as a starting material for functionalized quinoxaline derivatives in coatings and inks. Additionally, it can serve as a precursor for ligand development in catalysis, depending on formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 129.54
    methanol 105.88
    isopropanol 103.72
    water 0.12
    ethyl acetate 438.21
    n-propanol 139.87
    acetone 569.66
    n-butanol 162.37
    acetonitrile 249.21
    DMF 798.35
    toluene 356.36
    isobutanol 138.95
    1,4-dioxane 674.81
    methyl acetate 388.46
    THF 960.49
    2-butanone 448.5
    n-pentanol 151.56
    sec-butanol 134.98
    n-hexane 109.24
    ethylene glycol 18.29
    NMP 626.7
    cyclohexane 155.47
    DMSO 396.68
    n-butyl acetate 632.33
    n-octanol 137.73
    chloroform 1604.61
    n-propyl acetate 347.36
    acetic acid 191.59
    dichloromethane 1858.64
    cyclohexanone 835.91
    propylene glycol 24.52
    isopropyl acetate 248.77
    DMAc 530.76
    2-ethoxyethanol 177.95
    isopentanol 174.1
    n-heptane 78.27
    ethyl formate 328.01
    1,2-dichloroethane 1238.55
    n-hexanol 253.86
    2-methoxyethanol 253.07
    isobutyl acetate 264.59
    tetrachloromethane 231.43
    n-pentyl acetate 311.95
    transcutol 625.77
    n-heptanol 141.38
    ethylbenzene 227.44
    MIBK 229.28
    2-propoxyethanol 302.99
    tert-butanol 131.01
    MTBE 226.66
    2-butoxyethanol 203.13
    propionic acid 163.7
    o-xylene 208.69
    formic acid 36.9
    diethyl ether 413.62
    m-xylene 227.12
    p-xylene 301.74
    chlorobenzene 536.15
    dimethyl carbonate 211.02
    n-octane 46.45
    formamide 74.72
    cyclopentanone 907.42
    2-pentanone 390.62
    anisole 292.52
    cyclopentyl methyl ether 478.07
    gamma-butyrolactone 978.78
    1-methoxy-2-propanol 173.11
    pyridine 752.12
    3-pentanone 390.79
    furfural 732.02
    n-dodecane 32.98
    diethylene glycol 145.54
    diisopropyl ether 115.66
    tert-amyl alcohol 149.06
    acetylacetone 474.01
    n-hexadecane 38.7
    acetophenone 288.43
    methyl propionate 365.58
    isopentyl acetate 467.37
    trichloroethylene 1867.89
    n-nonanol 130.4
    cyclohexanol 215.75
    benzyl alcohol 200.68
    2-ethylhexanol 210.69
    isooctanol 117.41
    dipropyl ether 292.99
    1,2-dichlorobenzene 460.29
    ethyl lactate 112.07
    propylene carbonate 562.87
    n-methylformamide 242.49
    2-pentanol 121.84
    n-pentane 73.26
    1-propoxy-2-propanol 225.43
    1-methoxy-2-propyl acetate 334.03
    2-(2-methoxypropoxy) propanol 179.32
    mesitylene 140.53
    ε-caprolactone 597.18
    p-cymene 147.11
    epichlorohydrin 1035.36
    1,1,1-trichloroethane 788.02
    2-aminoethanol 43.26
    morpholine-4-carbaldehyde 556.31
    sulfolane 809.88
    2,2,4-trimethylpentane 34.97
    2-methyltetrahydrofuran 643.5
    n-hexyl acetate 384.89
    isooctane 23.86
    2-(2-butoxyethoxy)ethanol 249.18
    sec-butyl acetate 212.42
    tert-butyl acetate 228.18
    decalin 74.65
    glycerin 40.45
    diglyme 527.95
    acrylic acid 152.46
    isopropyl myristate 143.2
    n-butyric acid 283.93
    acetyl acetate 283.48
    di(2-ethylhexyl) phthalate 130.9
    ethyl propionate 295.41
    nitromethane 410.5
    1,2-diethoxyethane 447.18
    benzonitrile 374.71
    trioctyl phosphate 99.12
    1-bromopropane 579.99
    gamma-valerolactone 870.91
    n-decanol 104.71
    triethyl phosphate 148.99
    4-methyl-2-pentanol 89.26
    propionitrile 253.02
    vinylene carbonate 513.46
    1,1,2-trichlorotrifluoroethane 365.51
    DMS 334.11
    cumene 148.61
    2-octanol 109.76
    2-hexanone 356.99
    octyl acetate 188.8
    limonene 197.0
    1,2-dimethoxyethane 555.56
    ethyl orthosilicate 145.55
    tributyl phosphate 135.31
    diacetone alcohol 186.04
    N,N-dimethylaniline 210.71
    acrylonitrile 317.97
    aniline 266.62
    1,3-propanediol 97.22
    bromobenzene 660.27
    dibromomethane 1198.87
    1,1,2,2-tetrachloroethane 1324.68
    2-methyl-cyclohexyl acetate 245.37
    tetrabutyl urea 175.57
    diisobutyl methanol 106.01
    2-phenylethanol 245.69
    styrene 284.01
    dioctyl adipate 187.73
    dimethyl sulfate 261.63
    ethyl butyrate 342.88
    methyl lactate 96.9
    butyl lactate 171.82
    diethyl carbonate 236.65
    propanediol butyl ether 139.82
    triethyl orthoformate 219.38
    p-tert-butyltoluene 128.93
    methyl 4-tert-butylbenzoate 213.16
    morpholine 558.43
    tert-butylamine 107.05
    n-dodecanol 85.25
    dimethoxymethane 482.51
    ethylene carbonate 456.21
    cyrene 186.31
    2-ethoxyethyl acetate 353.58
    2-ethylhexyl acetate 415.06
    1,2,4-trichlorobenzene 503.3
    4-methylpyridine 678.93
    dibutyl ether 299.9
    2,6-dimethyl-4-heptanol 106.01
    DEF 487.72
    dimethyl isosorbide 360.39
    tetrachloroethylene 940.8
    eugenol 210.72
    triacetin 240.31
    span 80 165.47
    1,4-butanediol 52.34
    1,1-dichloroethane 833.16
    2-methyl-1-pentanol 178.64
    methyl formate 276.49
    2-methyl-1-butanol 172.95
    n-decane 52.36
    butyronitrile 304.17
    3,7-dimethyl-1-octanol 132.62
    1-chlorooctane 185.88
    1-chlorotetradecane 79.06
    n-nonane 53.84
    undecane 40.49
    tert-butylcyclohexane 58.05
    cyclooctane 54.18
    cyclopentanol 218.85
    tetrahydropyran 711.69
    tert-amyl methyl ether 197.9
    2,5,8-trioxanonane 326.73
    1-hexene 272.34
    2-isopropoxyethanol 154.83
    2,2,2-trifluoroethanol 76.11
    methyl butyrate 427.24

    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