Quinoxaline

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  • Identifiers

    CAS number
    91-19-0

    Molecular formula
    C8H6N2

    SMILES
    C1=CC=C2C(=C1)N=CC=N2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 66.37%
    Burnt 62.66%
    Roasted 58.42%
    Musty 56.63%
    Coffee 48.3%
    Earthy 42.88%
    Sweet 38.94%
    Hazelnut 37.9%
    Meaty 37.69%
    Pungent 37.0%

     

    Flavor
    Nutty 64.88%
    Roasted 58.6%
    Coffee 55.11%
    Corn 45.28%
    Musty 42.25%
    Nut 41.37%
    Peanut 39.84%
    Rubber 39.26%
    Hazelnut 37.16%
    Meat 36.19%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    3.83 (weak acid)

    Molecular weight
    130.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    242°C

    Flash point

    • 110.67 ˚C est.

  • Synonyms

    • QUINOXALINE
    • 91-19-0
    • 1,4-Benzodiazine
    • Benzoparadiazine
    • Benzopyrazine
    • Phenopiazine
    • Phenpiazine
    • Quinazine
    • 1,4-Diazanaphthalene
    • Benzo[a]pyrazine
    • 1,4-Naphthyridine
    • Chinoxalin
    • Benzo(a)pyrazine
    • USAF EK-7094
    • MFCD00006719
    • CCRIS 2947
    • UNII-QM4AR6M6T8
    • 1,4-Quinoxaline
    • EINECS 202-047-4
    • QM4AR6M6T8
    • DTXSID6049432
    • CHEBI:36616
    • AI3-21308
    • QUINOXALINE [MI]
    • DTXCID5029392
    • Quinoxalines
    • Quinoxaline, 99%
    • Quinoxaline (8CI,9CI)
    • Quinoxaline, >=95.0%
    • SCHEMBL5315
    • BIDD:GT0213
    • CHEMBL39444
    • Quinoxaline, analytical standard
    • SCHEMBL12809269
    • STR03544
    • Tox21_202950
    • BBL012266
    • STL163584
    • AKOS003381875
    • CS-W019463
    • FQ01342
    • CAS-91-19-0
    • NCGC00186186-01
    • NCGC00260496-01
    • SY005377
    • DB-030318
    • NS00007797
    • Q0020
    • EN300-21366
    • C18575
    • 10.14272/XSCHRSMBECNVNS-UHFFFAOYSA-N.1
    • Q419930
    • doi:10.14272/XSCHRSMBECNVNS-UHFFFAOYSA-N.1
    • doi:10.14272/XSCHRSMBECNVNS-UHFFFAOYSA-N.2
    • F1905-7149
    • Z104495568
    • 202-047-4

  • Applications

    Quinoxaline (CAS 91-19-0) is primarily used as an organic building block in chemical synthesis. It serves as an intermediate scaffold for the preparation of heterocyclic compounds in pharmaceuticals and agrochemicals. It is also a precursor for quinoxaline-containing dyes and pigments used in coatings and printing. In materials science, quinoxaline derivatives are explored as ligands in coordination chemistry and as components in organic electronics and optoelectronic materials such as OLEDs. The use and handling are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 32.65
    methanol 30.6
    isopropanol 25.57
    water 1.63
    ethyl acetate 113.55
    n-propanol 31.17
    acetone 156.52
    n-butanol 29.96
    acetonitrile 110.51
    DMF 227.41
    toluene 63.85
    isobutanol 26.52
    1,4-dioxane 290.55
    methyl acetate 111.85
    THF 283.34
    2-butanone 122.21
    n-pentanol 32.61
    sec-butanol 26.99
    n-hexane 18.89
    ethylene glycol 13.13
    NMP 285.98
    cyclohexane 19.37
    DMSO 274.37
    n-butyl acetate 97.08
    n-octanol 25.75
    chloroform 260.8
    n-propyl acetate 99.35
    acetic acid 68.89
    dichloromethane 373.03
    cyclohexanone 191.57
    propylene glycol 8.62
    isopropyl acetate 67.62
    DMAc 167.08
    2-ethoxyethanol 66.09
    isopentanol 28.67
    n-heptane 18.95
    ethyl formate 87.21
    1,2-dichloroethane 270.98
    n-hexanol 35.63
    2-methoxyethanol 79.08
    isobutyl acetate 63.38
    tetrachloromethane 65.69
    n-pentyl acetate 64.31
    transcutol 181.75
    n-heptanol 24.19
    ethylbenzene 47.11
    MIBK 58.28
    2-propoxyethanol 72.2
    tert-butanol 34.19
    MTBE 51.06
    2-butoxyethanol 50.86
    propionic acid 55.03
    o-xylene 47.79
    formic acid 23.72
    diethyl ether 86.06
    m-xylene 43.16
    p-xylene 65.69
    chlorobenzene 105.11
    dimethyl carbonate 54.76
    n-octane 10.67
    formamide 56.66
    cyclopentanone 270.11
    2-pentanone 97.23
    anisole 79.56
    cyclopentyl methyl ether 126.5
    gamma-butyrolactone 339.05
    1-methoxy-2-propanol 54.1
    pyridine 197.49
    3-pentanone 97.81
    furfural 262.02
    n-dodecane 7.44
    diethylene glycol 55.31
    diisopropyl ether 30.81
    tert-amyl alcohol 31.7
    acetylacetone 124.83
    n-hexadecane 8.56
    acetophenone 86.33
    methyl propionate 96.81
    isopentyl acetate 70.14
    trichloroethylene 389.3
    n-nonanol 24.87
    cyclohexanol 42.94
    benzyl alcohol 51.32
    2-ethylhexanol 33.68
    isooctanol 22.4
    dipropyl ether 67.89
    1,2-dichlorobenzene 101.15
    ethyl lactate 36.41
    propylene carbonate 150.11
    n-methylformamide 99.68
    2-pentanol 25.07
    n-pentane 12.18
    1-propoxy-2-propanol 53.38
    1-methoxy-2-propyl acetate 73.01
    2-(2-methoxypropoxy) propanol 48.16
    mesitylene 28.75
    ε-caprolactone 168.51
    p-cymene 33.06
    epichlorohydrin 346.54
    1,1,1-trichloroethane 175.83
    2-aminoethanol 20.01
    morpholine-4-carbaldehyde 236.31
    sulfolane 363.41
    2,2,4-trimethylpentane 7.69
    2-methyltetrahydrofuran 199.83
    n-hexyl acetate 72.4
    isooctane 5.78
    2-(2-butoxyethoxy)ethanol 64.32
    sec-butyl acetate 58.56
    tert-butyl acetate 62.12
    decalin 14.61
    glycerin 19.95
    diglyme 157.39
    acrylic acid 56.71
    isopropyl myristate 32.15
    n-butyric acid 71.71
    acetyl acetate 73.23
    di(2-ethylhexyl) phthalate 28.43
    ethyl propionate 86.26
    nitromethane 182.88
    1,2-diethoxyethane 104.67
    benzonitrile 97.77
    trioctyl phosphate 22.82
    1-bromopropane 118.52
    gamma-valerolactone 280.45
    n-decanol 20.83
    triethyl phosphate 43.02
    4-methyl-2-pentanol 18.18
    propionitrile 84.68
    vinylene carbonate 143.45
    1,1,2-trichlorotrifluoroethane 125.55
    DMS 81.93
    cumene 32.86
    2-octanol 20.48
    2-hexanone 99.16
    octyl acetate 40.25
    limonene 40.38
    1,2-dimethoxyethane 192.51
    ethyl orthosilicate 38.61
    tributyl phosphate 30.87
    diacetone alcohol 58.86
    N,N-dimethylaniline 58.9
    acrylonitrile 119.23
    aniline 64.88
    1,3-propanediol 33.02
    bromobenzene 116.65
    dibromomethane 242.05
    1,1,2,2-tetrachloroethane 254.54
    2-methyl-cyclohexyl acetate 52.79
    tetrabutyl urea 43.29
    diisobutyl methanol 24.63
    2-phenylethanol 49.7
    styrene 55.27
    dioctyl adipate 44.48
    dimethyl sulfate 111.78
    ethyl butyrate 82.0
    methyl lactate 35.25
    butyl lactate 40.35
    diethyl carbonate 60.14
    propanediol butyl ether 33.2
    triethyl orthoformate 52.5
    p-tert-butyltoluene 28.44
    methyl 4-tert-butylbenzoate 58.23
    morpholine 189.81
    tert-butylamine 24.2
    n-dodecanol 18.1
    dimethoxymethane 126.49
    ethylene carbonate 125.03
    cyrene 60.44
    2-ethoxyethyl acetate 90.84
    2-ethylhexyl acetate 63.79
    1,2,4-trichlorobenzene 116.88
    4-methylpyridine 168.31
    dibutyl ether 58.23
    2,6-dimethyl-4-heptanol 24.63
    DEF 133.33
    dimethyl isosorbide 110.74
    tetrachloroethylene 196.76
    eugenol 56.89
    triacetin 70.77
    span 80 36.82
    1,4-butanediol 19.79
    1,1-dichloroethane 168.07
    2-methyl-1-pentanol 31.21
    methyl formate 93.63
    2-methyl-1-butanol 27.89
    n-decane 11.61
    butyronitrile 77.11
    3,7-dimethyl-1-octanol 26.33
    1-chlorooctane 32.58
    1-chlorotetradecane 16.19
    n-nonane 11.78
    undecane 9.09
    tert-butylcyclohexane 12.79
    cyclooctane 8.81
    cyclopentanol 61.66
    tetrahydropyran 162.27
    tert-amyl methyl ether 45.1
    2,5,8-trioxanonane 103.81
    1-hexene 44.25
    2-isopropoxyethanol 50.35
    2,2,2-trifluoroethanol 48.36
    methyl butyrate 112.66

    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