(Methylthio)pyrazine

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  • Identifiers

    CAS number
    21948-70-9

    Molecular formula
    C5H6N2S

    SMILES
    CSC1=NC=CN=C1

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 80.95%
    Roasted 73.94%
    Meaty 66.25%
    Sulfurous 57.31%
    Coffee 54.47%
    Sweet 54.19%
    Vegetable 53.85%
    Musty 49.55%
    Burnt 47.58%
    Hazelnut 47.56%

     

    Flavor
    Nutty 66.22%
    Roasted 59.16%
    Coffee 47.43%
    Vegetable 41.82%
    Meaty 41.49%
    Roast 39.28%
    Sulfury 36.12%
    Sulfur 35.39%
    Cocoa 35.16%
    Hazelnut 34.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    3.38 (weak acid)

    Molecular weight
    126.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • 44 - 47 °C

    Boiling point

    • 75.00 °C. @ 5.00 mm Hg

    Flash point

    • 95.85 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 2-(Methylthio)pyrazine
    • 2-Methylthiopyrazine
    • 21948-70-9
    • Pyrazine, (methylthio)-
    • 2-methylsulfanylpyrazine
    • Methyl pyrazinyl sulfide
    • Pyrazinyl methyl sulfide
    • 2-(Methylsulfanyl)pyrazine
    • (Methylthio)pyrazine
    • 2-Methylmercaptopyrazine
    • 2-Methylsulfanyl-pyrazine
    • Pyrazine, 2-(methylthio)-
    • FEMA No. 3231
    • R1C97E3A4F
    • DTXSID1047491
    • DTXCID9027491
    • EINECS 244-675-1
    • PYRAZINYL METHYL SULFIDE [FHFI]
    • methylthio pyrazine
    • 2-Methylthiopyrazin
    • MFCD00041024
    • (methylthio)-Pyrazine
    • 2-methylsulanylpyrazine
    • pyrazine, 2-methylthio-
    • 2-(methylmercapto)pyrazine
    • UNII-R1C97E3A4F
    • CHEMBL94743
    • SCHEMBL1617422
    • CHEBI:166588
    • Tox21_302534
    • AKOS006221647
    • 2-(Methylthio)pyrazine, >=98%, FG
    • CS-W011155
    • NCGC00256645-01
    • AS-14484
    • CAS-21948-70-9
    • DB-045731
    • M1821
    • NS00021862
    • W13055
    • EN300-7170226
    • Q27287661
    • Z1203162104
    • 244-675-1

  • Applications

    For (Methylthio)pyrazine (CAS 21948-70-9), a sulfur-containing pyrazine, typical applications include as an odorant and fragrance intermediate in perfumery and fragrance chemistry; as a flavor ingredient or note in food-related flavor formulations; as a fragrance component in cosmetics/personal care; as an odorant additive in household products and consumer cleaners; and as a synthetic intermediate in industrial manufacturing for the preparation of more complex pyrazine-based aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 179.69
    methanol 225.47
    isopropanol 122.54
    water 11.24
    ethyl acetate 275.87
    n-propanol 146.54
    acetone 518.45
    n-butanol 124.93
    acetonitrile 380.46
    DMF 582.79
    toluene 195.12
    isobutanol 111.06
    1,4-dioxane 551.2
    methyl acetate 266.83
    THF 569.58
    2-butanone 332.79
    n-pentanol 100.57
    sec-butanol 116.46
    n-hexane 13.66
    ethylene glycol 77.29
    NMP 763.29
    cyclohexane 34.2
    DMSO 1032.55
    n-butyl acetate 203.98
    n-octanol 59.4
    chloroform 802.02
    n-propyl acetate 161.03
    acetic acid 388.92
    dichloromethane 879.18
    cyclohexanone 540.56
    propylene glycol 64.02
    isopropyl acetate 133.07
    DMAc 460.09
    2-ethoxyethanol 201.56
    isopentanol 100.09
    n-heptane 24.26
    ethyl formate 245.0
    1,2-dichloroethane 518.84
    n-hexanol 103.8
    2-methoxyethanol 296.26
    isobutyl acetate 92.55
    tetrachloromethane 196.89
    n-pentyl acetate 124.12
    transcutol 442.9
    n-heptanol 66.73
    ethylbenzene 59.74
    MIBK 117.59
    2-propoxyethanol 194.31
    tert-butanol 151.66
    MTBE 131.36
    2-butoxyethanol 131.18
    propionic acid 232.15
    o-xylene 114.98
    formic acid 165.8
    diethyl ether 174.04
    m-xylene 111.73
    p-xylene 89.63
    chlorobenzene 331.05
    dimethyl carbonate 99.17
    n-octane 10.21
    formamide 240.94
    cyclopentanone 609.22
    2-pentanone 233.05
    anisole 149.97
    cyclopentyl methyl ether 266.29
    gamma-butyrolactone 703.2
    1-methoxy-2-propanol 191.06
    pyridine 582.05
    3-pentanone 205.94
    furfural 728.01
    n-dodecane 8.69
    diethylene glycol 187.66
    diisopropyl ether 49.71
    tert-amyl alcohol 126.72
    acetylacetone 279.71
    n-hexadecane 10.2
    acetophenone 166.47
    methyl propionate 213.34
    isopentyl acetate 138.97
    trichloroethylene 937.42
    n-nonanol 51.96
    cyclohexanol 162.32
    benzyl alcohol 138.57
    2-ethylhexanol 77.93
    isooctanol 58.77
    dipropyl ether 116.85
    1,2-dichlorobenzene 283.66
    ethyl lactate 76.13
    propylene carbonate 324.11
    n-methylformamide 340.58
    2-pentanol 83.93
    n-pentane 17.99
    1-propoxy-2-propanol 145.1
    1-methoxy-2-propyl acetate 156.46
    2-(2-methoxypropoxy) propanol 109.72
    mesitylene 66.97
    ε-caprolactone 402.92
    p-cymene 59.97
    epichlorohydrin 652.59
    1,1,1-trichloroethane 474.62
    2-aminoethanol 112.06
    morpholine-4-carbaldehyde 556.52
    sulfolane 881.02
    2,2,4-trimethylpentane 13.51
    2-methyltetrahydrofuran 415.65
    n-hexyl acetate 129.4
    isooctane 9.69
    2-(2-butoxyethoxy)ethanol 152.45
    sec-butyl acetate 88.02
    tert-butyl acetate 129.14
    decalin 18.85
    glycerin 123.41
    diglyme 322.12
    acrylic acid 241.34
    isopropyl myristate 49.38
    n-butyric acid 277.65
    acetyl acetate 166.44
    di(2-ethylhexyl) phthalate 60.9
    ethyl propionate 124.4
    nitromethane 762.2
    1,2-diethoxyethane 181.22
    benzonitrile 288.9
    trioctyl phosphate 46.57
    1-bromopropane 238.36
    gamma-valerolactone 718.8
    n-decanol 40.72
    triethyl phosphate 74.11
    4-methyl-2-pentanol 50.38
    propionitrile 251.12
    vinylene carbonate 353.19
    1,1,2-trichlorotrifluoroethane 437.5
    DMS 114.06
    cumene 46.05
    2-octanol 49.2
    2-hexanone 151.62
    octyl acetate 67.01
    limonene 86.09
    1,2-dimethoxyethane 318.5
    ethyl orthosilicate 69.16
    tributyl phosphate 56.09
    diacetone alcohol 151.15
    N,N-dimethylaniline 111.38
    acrylonitrile 369.07
    aniline 249.16
    1,3-propanediol 150.16
    bromobenzene 344.39
    dibromomethane 565.61
    1,1,2,2-tetrachloroethane 660.48
    2-methyl-cyclohexyl acetate 100.88
    tetrabutyl urea 80.22
    diisobutyl methanol 51.08
    2-phenylethanol 129.65
    styrene 91.07
    dioctyl adipate 77.11
    dimethyl sulfate 200.13
    ethyl butyrate 146.37
    methyl lactate 112.11
    butyl lactate 90.5
    diethyl carbonate 97.02
    propanediol butyl ether 107.89
    triethyl orthoformate 95.79
    p-tert-butyltoluene 53.26
    methyl 4-tert-butylbenzoate 126.95
    morpholine 463.75
    tert-butylamine 85.63
    n-dodecanol 33.21
    dimethoxymethane 247.01
    ethylene carbonate 283.27
    cyrene 149.63
    2-ethoxyethyl acetate 170.88
    2-ethylhexyl acetate 118.43
    1,2,4-trichlorobenzene 326.35
    4-methylpyridine 505.45
    dibutyl ether 80.66
    2,6-dimethyl-4-heptanol 51.08
    DEF 305.95
    dimethyl isosorbide 218.57
    tetrachloroethylene 501.52
    eugenol 131.54
    triacetin 124.49
    span 80 98.66
    1,4-butanediol 81.15
    1,1-dichloroethane 448.73
    2-methyl-1-pentanol 86.81
    methyl formate 279.94
    2-methyl-1-butanol 103.68
    n-decane 13.34
    butyronitrile 243.55
    3,7-dimethyl-1-octanol 58.44
    1-chlorooctane 55.27
    1-chlorotetradecane 24.42
    n-nonane 13.13
    undecane 10.4
    tert-butylcyclohexane 17.36
    cyclooctane 13.04
    cyclopentanol 210.41
    tetrahydropyran 379.3
    tert-amyl methyl ether 107.28
    2,5,8-trioxanonane 217.2
    1-hexene 49.96
    2-isopropoxyethanol 140.92
    2,2,2-trifluoroethanol 175.79
    methyl butyrate 176.89

    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