5-Methylquinoxaline

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  • Identifiers

    CAS number
    13708-12-8

    Molecular formula
    C9H8N2

    SMILES
    CC1=C2C(=CC=C1)N=CC=N2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Roasted 75.2%
    Nutty 70.77%
    Coffee 56.13%
    Burnt 55.57%
    Musty 53.15%
    Hazelnut 52.12%
    Earthy 51.98%
    Potato 41.05%
    Animal 37.78%
    Almond 36.71%

     

    Flavor
    Nutty 62.74%
    Coffee 58.12%
    Roasted 58.07%
    Corn 47.42%
    Cocoa 46.01%
    Musty 42.57%
    Roast 41.22%
    Peanut 39.82%
    Hazelnut 38.49%
    Burnt 37.99%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    3.64 (weak acid)

    Molecular weight
    144.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    258°C

    Melting point expt.

    • 20 - 21 °C

    Flash point

    • 119.47 ˚C est.

    Solubility expt.

    • freely soluble in water, organic solvents, oils
    • very soluble (in ethanol)

  • Synonyms

    • 5-Methylquinoxaline
    • 13708-12-8
    • Quinoxaline, 5-methyl-
    • FEMA No. 3203
    • 5-methyl quinoxaline
    • EINECS 237-246-5
    • 8-methylquinoxaline
    • MFCD00012335
    • L0AD7T152G
    • 5-Methyl-Quinoxaline
    • DTXSID4047090
    • 5-methyl-1,4-naphthyridine
    • 8-methyl-1,4-naphthyridine
    • DTXCID2027090
    • CHEBI:132799
    • 5-METHYLQUINOXALINE [FHFI]
    • UNII-L0AD7T152G
    • 5-(methyl)-quinoxaline
    • 5-Methylquinoxaline, 98%
    • SCHEMBL435004
    • CHEMBL3182614
    • FEMA 3203
    • 5-Methylquinoxaline, >=99%, FG
    • Tox21_302282
    • AKOS008901079
    • CS-W004975
    • NCGC00256030-01
    • SY015222
    • TS-01882
    • CAS-13708-12-8
    • DB-003542
    • M1371
    • NS00021004
    • EN300-119726
    • P10025
    • Q27225666
    • InChI=1/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H
    • 237-246-5

  • Applications

    5-Methylquinoxaline (CAS 13708-12-8) is primarily used as an intermediate in the synthesis of quinoxaline-based compounds for pharmaceutical and agrochemical research; it serves as a building block for various heterocyclic drugs. It is also employed as a precursor to dyes and pigment formulations for coatings and inks, leveraging the heteroaromatic quinoxaline core. In materials science, it is evaluated as a starting material for organic electronic and optoelectronic compounds. Additionally, it can function as a ligand in coordination chemistry and serve as a precursor in catalytic applications involving heterocyclic frameworks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 74.39
    methanol 56.35
    isopropanol 61.61
    water 1.58
    ethyl acetate 194.72
    n-propanol 74.93
    acetone 239.64
    n-butanol 71.48
    acetonitrile 189.52
    DMF 245.79
    toluene 127.73
    isobutanol 64.21
    1,4-dioxane 518.7
    methyl acetate 162.06
    THF 467.16
    2-butanone 191.58
    n-pentanol 78.55
    sec-butanol 61.58
    n-hexane 31.21
    ethylene glycol 19.68
    NMP 265.5
    cyclohexane 29.02
    DMSO 328.02
    n-butyl acetate 215.64
    n-octanol 57.47
    chloroform 458.01
    n-propyl acetate 170.09
    acetic acid 111.16
    dichloromethane 625.96
    cyclohexanone 322.05
    propylene glycol 12.7
    isopropyl acetate 108.88
    DMAc 151.98
    2-ethoxyethanol 127.36
    isopentanol 67.75
    n-heptane 30.82
    ethyl formate 146.16
    1,2-dichloroethane 432.56
    n-hexanol 101.28
    2-methoxyethanol 138.4
    isobutyl acetate 115.71
    tetrachloromethane 103.89
    n-pentyl acetate 123.8
    transcutol 346.71
    n-heptanol 59.14
    ethylbenzene 80.69
    MIBK 108.91
    2-propoxyethanol 166.29
    tert-butanol 79.08
    MTBE 104.33
    2-butoxyethanol 105.06
    propionic acid 82.06
    o-xylene 80.05
    formic acid 33.7
    diethyl ether 185.08
    m-xylene 91.91
    p-xylene 114.04
    chlorobenzene 184.28
    dimethyl carbonate 77.47
    n-octane 16.54
    formamide 66.23
    cyclopentanone 389.39
    2-pentanone 167.35
    anisole 128.6
    cyclopentyl methyl ether 236.95
    gamma-butyrolactone 458.72
    1-methoxy-2-propanol 94.94
    pyridine 312.78
    3-pentanone 147.38
    furfural 340.55
    n-dodecane 11.12
    diethylene glycol 108.86
    diisopropyl ether 57.67
    tert-amyl alcohol 66.87
    acetylacetone 192.27
    n-hexadecane 12.92
    acetophenone 126.94
    methyl propionate 144.6
    isopentyl acetate 148.94
    trichloroethylene 629.13
    n-nonanol 52.18
    cyclohexanol 86.49
    benzyl alcohol 88.34
    2-ethylhexanol 75.01
    isooctanol 51.76
    dipropyl ether 132.36
    1,2-dichlorobenzene 152.87
    ethyl lactate 57.86
    propylene carbonate 210.57
    n-methylformamide 131.93
    2-pentanol 58.08
    n-pentane 23.28
    1-propoxy-2-propanol 112.68
    1-methoxy-2-propyl acetate 128.78
    2-(2-methoxypropoxy) propanol 81.7
    mesitylene 58.06
    ε-caprolactone 270.88
    p-cymene 55.84
    epichlorohydrin 552.26
    1,1,1-trichloroethane 300.6
    2-aminoethanol 33.32
    morpholine-4-carbaldehyde 301.61
    sulfolane 438.0
    2,2,4-trimethylpentane 13.18
    2-methyltetrahydrofuran 331.83
    n-hexyl acetate 141.85
    isooctane 11.68
    2-(2-butoxyethoxy)ethanol 120.58
    sec-butyl acetate 95.32
    tert-butyl acetate 106.71
    decalin 22.58
    glycerin 27.95
    diglyme 257.3
    acrylic acid 78.78
    isopropyl myristate 57.2
    n-butyric acid 115.29
    acetyl acetate 108.19
    di(2-ethylhexyl) phthalate 49.49
    ethyl propionate 134.4
    nitromethane 264.94
    1,2-diethoxyethane 193.14
    benzonitrile 152.6
    trioctyl phosphate 41.67
    1-bromopropane 206.96
    gamma-valerolactone 420.89
    n-decanol 41.76
    triethyl phosphate 62.03
    4-methyl-2-pentanol 41.13
    propionitrile 141.71
    vinylene carbonate 206.36
    1,1,2-trichlorotrifluoroethane 175.22
    DMS 123.41
    cumene 58.49
    2-octanol 46.73
    2-hexanone 165.19
    octyl acetate 73.47
    limonene 69.68
    1,2-dimethoxyethane 302.18
    ethyl orthosilicate 59.08
    tributyl phosphate 54.69
    diacetone alcohol 102.01
    N,N-dimethylaniline 89.78
    acrylonitrile 176.9
    aniline 110.51
    1,3-propanediol 58.94
    bromobenzene 212.28
    dibromomethane 412.39
    1,1,2,2-tetrachloroethane 376.99
    2-methyl-cyclohexyl acetate 90.26
    tetrabutyl urea 68.06
    diisobutyl methanol 47.68
    2-phenylethanol 98.93
    styrene 92.64
    dioctyl adipate 71.74
    dimethyl sulfate 123.18
    ethyl butyrate 135.87
    methyl lactate 47.52
    butyl lactate 71.09
    diethyl carbonate 90.92
    propanediol butyl ether 66.05
    triethyl orthoformate 81.94
    p-tert-butyltoluene 50.23
    methyl 4-tert-butylbenzoate 93.02
    morpholine 359.44
    tert-butylamine 55.1
    n-dodecanol 34.04
    dimethoxymethane 213.19
    ethylene carbonate 185.2
    cyrene 90.3
    2-ethoxyethyl acetate 151.58
    2-ethylhexyl acetate 131.89
    1,2,4-trichlorobenzene 168.34
    4-methylpyridine 267.51
    dibutyl ether 107.03
    2,6-dimethyl-4-heptanol 47.68
    DEF 176.77
    dimethyl isosorbide 168.2
    tetrachloroethylene 296.72
    eugenol 94.19
    triacetin 104.76
    span 80 66.05
    1,4-butanediol 37.61
    1,1-dichloroethane 299.67
    2-methyl-1-pentanol 70.3
    methyl formate 139.36
    2-methyl-1-butanol 65.91
    n-decane 17.79
    butyronitrile 142.29
    3,7-dimethyl-1-octanol 52.77
    1-chlorooctane 64.25
    1-chlorotetradecane 26.75
    n-nonane 18.85
    undecane 13.67
    tert-butylcyclohexane 22.35
    cyclooctane 13.79
    cyclopentanol 108.1
    tetrahydropyran 320.18
    tert-amyl methyl ether 84.28
    2,5,8-trioxanonane 153.82
    1-hexene 86.57
    2-isopropoxyethanol 100.94
    2,2,2-trifluoroethanol 63.27
    methyl butyrate 171.44

    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