2-Butyl-3-methylquinoxaline

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  • Identifiers

    CAS number
    25058-20-2

    Molecular formula
    C13H16N2

    SMILES
    CCCCC1=NC2=CC=CC=C2N=C1C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 50.92%
    Earthy 44.93%
    Burnt 44.14%
    Nutty 41.96%
    Musty 35.19%
    Animal 34.79%
    Hazelnut 30.68%
    Fruity 30.25%
    Sweet 27.87%
    Coffee 27.62%

     

    Flavor
    Earthy 48.04%
    Roasted 42.02%
    Nutty 41.71%
    Musty 39.78%
    Pepper 37.33%
    Green 36.98%
    Potato 31.58%
    Hazelnut 30.82%
    Herbal 30.33%
    Meaty 29.7%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    5.1 (weak acid)

    Molecular weight
    200.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    310°C

    Flash point

    • 140.7 ˚C est.

  • Synonyms

    • 2-butyl-3-methylquinoxaline
    • 25058-20-2
    • RefChem:258028
    • SCHEMBL11328179
    • DTXSID901309808
    • 25058-20-2

  • Applications

    2-Butyl-3-methylquinoxaline (CAS 25058-20-2) is used primarily as an organic-synthesis intermediate, providing a quinoxaline core for the preparation of heterocyclic derivatives in pharmaceutical and agrochemical research. It also serves as a precursor for dyes and pigments used in coatings, inks, and polymer formulations. In the realm of materials science, it can be a building block for specialty polymers and functional materials intended for organic electronics and optoelectronic applications. Additionally, it is often evaluated as a synthetic starting point for additional heterocyclic compounds in medicinal chemistry programs. Its exact usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 233.85
    methanol 187.23
    isopropanol 162.48
    water 0.1
    ethyl acetate 687.95
    n-propanol 228.74
    acetone 979.74
    n-butanol 240.99
    acetonitrile 406.83
    DMF 1278.2
    toluene 522.09
    isobutanol 204.04
    1,4-dioxane 944.18
    methyl acetate 577.07
    THF 1272.75
    2-butanone 720.85
    n-pentanol 211.55
    sec-butanol 194.47
    n-hexane 100.19
    ethylene glycol 25.71
    NMP 815.36
    cyclohexane 174.18
    DMSO 636.0
    n-butyl acetate 895.39
    n-octanol 142.3
    chloroform 2157.88
    n-propyl acetate 469.07
    acetic acid 301.61
    dichloromethane 2729.07
    cyclohexanone 1241.23
    propylene glycol 35.27
    isopropyl acetate 370.15
    DMAc 775.84
    2-ethoxyethanol 249.35
    isopentanol 245.37
    n-heptane 73.42
    ethyl formate 505.79
    1,2-dichloroethane 1863.94
    n-hexanol 355.86
    2-methoxyethanol 428.79
    isobutyl acetate 353.8
    tetrachloromethane 262.01
    n-pentyl acetate 376.98
    transcutol 1004.07
    n-heptanol 155.14
    ethylbenzene 260.59
    MIBK 315.92
    2-propoxyethanol 447.44
    tert-butanol 183.63
    MTBE 345.7
    2-butoxyethanol 250.18
    propionic acid 239.13
    o-xylene 258.89
    formic acid 54.55
    diethyl ether 602.79
    m-xylene 293.12
    p-xylene 349.34
    chlorobenzene 738.61
    dimethyl carbonate 260.12
    n-octane 39.3
    formamide 116.84
    cyclopentanone 1207.36
    2-pentanone 607.29
    anisole 356.73
    cyclopentyl methyl ether 600.24
    gamma-butyrolactone 1268.7
    1-methoxy-2-propanol 262.7
    pyridine 1172.07
    3-pentanone 558.46
    furfural 1005.23
    n-dodecane 28.84
    diethylene glycol 201.82
    diisopropyl ether 145.39
    tert-amyl alcohol 204.24
    acetylacetone 719.55
    n-hexadecane 33.77
    acetophenone 360.84
    methyl propionate 539.09
    isopentyl acetate 691.02
    trichloroethylene 2757.69
    n-nonanol 132.15
    cyclohexanol 298.68
    benzyl alcohol 261.67
    2-ethylhexanol 258.36
    isooctanol 123.46
    dipropyl ether 373.34
    1,2-dichlorobenzene 583.95
    ethyl lactate 130.35
    propylene carbonate 732.24
    n-methylformamide 382.63
    2-pentanol 166.76
    n-pentane 72.1
    1-propoxy-2-propanol 307.6
    1-methoxy-2-propyl acetate 460.83
    2-(2-methoxypropoxy) propanol 215.65
    mesitylene 160.41
    ε-caprolactone 831.57
    p-cymene 161.89
    epichlorohydrin 1461.82
    1,1,1-trichloroethane 1052.45
    2-aminoethanol 65.05
    morpholine-4-carbaldehyde 753.74
    sulfolane 973.62
    2,2,4-trimethylpentane 35.34
    2-methyltetrahydrofuran 855.8
    n-hexyl acetate 435.61
    isooctane 22.94
    2-(2-butoxyethoxy)ethanol 319.03
    sec-butyl acetate 283.73
    tert-butyl acetate 308.74
    decalin 74.28
    glycerin 54.87
    diglyme 693.49
    acrylic acid 209.92
    isopropyl myristate 161.18
    n-butyric acid 450.58
    acetyl acetate 401.76
    di(2-ethylhexyl) phthalate 146.78
    ethyl propionate 377.07
    nitromethane 649.74
    1,2-diethoxyethane 627.69
    benzonitrile 488.4
    trioctyl phosphate 104.95
    1-bromopropane 834.04
    gamma-valerolactone 1324.48
    n-decanol 103.99
    triethyl phosphate 169.49
    4-methyl-2-pentanol 111.35
    propionitrile 393.98
    vinylene carbonate 680.65
    1,1,2-trichlorotrifluoroethane 502.9
    DMS 401.24
    cumene 160.84
    2-octanol 112.11
    2-hexanone 473.75
    octyl acetate 211.95
    limonene 227.49
    1,2-dimethoxyethane 774.09
    ethyl orthosilicate 167.77
    tributyl phosphate 152.35
    diacetone alcohol 248.74
    N,N-dimethylaniline 244.28
    acrylonitrile 481.48
    aniline 395.82
    1,3-propanediol 153.29
    bromobenzene 888.02
    dibromomethane 1664.52
    1,1,2,2-tetrachloroethane 1855.33
    2-methyl-cyclohexyl acetate 302.05
    tetrabutyl urea 201.72
    diisobutyl methanol 125.52
    2-phenylethanol 327.42
    styrene 342.51
    dioctyl adipate 222.76
    dimethyl sulfate 314.25
    ethyl butyrate 467.34
    methyl lactate 128.94
    butyl lactate 202.17
    diethyl carbonate 308.3
    propanediol butyl ether 168.87
    triethyl orthoformate 275.39
    p-tert-butyltoluene 139.53
    methyl 4-tert-butylbenzoate 238.65
    morpholine 860.09
    tert-butylamine 141.15
    n-dodecanol 88.01
    dimethoxymethane 704.79
    ethylene carbonate 594.11
    cyrene 208.76
    2-ethoxyethyl acetate 463.53
    2-ethylhexyl acetate 571.86
    1,2,4-trichlorobenzene 615.66
    4-methylpyridine 1045.45
    dibutyl ether 340.84
    2,6-dimethyl-4-heptanol 125.52
    DEF 711.22
    dimethyl isosorbide 442.57
    tetrachloroethylene 1228.71
    eugenol 239.61
    triacetin 268.51
    span 80 196.79
    1,4-butanediol 71.64
    1,1-dichloroethane 1225.77
    2-methyl-1-pentanol 235.2
    methyl formate 389.46
    2-methyl-1-butanol 237.03
    n-decane 45.8
    butyronitrile 450.97
    3,7-dimethyl-1-octanol 146.51
    1-chlorooctane 188.37
    1-chlorotetradecane 78.05
    n-nonane 45.36
    undecane 35.09
    tert-butylcyclohexane 55.88
    cyclooctane 51.51
    cyclopentanol 285.92
    tetrahydropyran 1034.34
    tert-amyl methyl ether 266.84
    2,5,8-trioxanonane 417.28
    1-hexene 325.85
    2-isopropoxyethanol 199.51
    2,2,2-trifluoroethanol 95.98
    methyl butyrate 572.9

    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