2-Mercaptomethyl pyrazine

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  • Identifiers

    CAS number
    59021-02-2

    Molecular formula
    C5H6N2S

    SMILES
    C1=CN=C(C=N1)CS

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Roasted 82.94%
    Meaty 82.61%
    Sulfurous 72.83%
    Nutty 66.41%
    Coffee 58.69%
    Beefy 56.63%
    Burnt 52.5%
    Cooked 45.97%
    Savory 45.77%
    Caramellic 42.81%

     

    Flavor
    Roasted 64.48%
    Coffee 54.84%
    Nutty 52.66%
    Roast 49.6%
    Sulfury 45.82%
    Meaty 44.61%
    Sulfur 39.13%
    Chocolate 36.52%
    Popcorn 36.01%
    Bitter 33.17%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.0

    pKa est.
    5.13 (weak acid)

    Molecular weight
    126.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 44.00 to 45.00 °C. @ 0.07 mm Hg

    Flash point

    • 95.79 ˚C est.

    Solubility expt.

    • soluble in water, organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • 2-Mercaptomethylpyrazine
    • 59021-02-2
    • pyrazin-2-ylmethanethiol
    • Pyrazinemethanethiol
    • Pyrazinylmethyl mercaptan
    • 2-Pyrazinemethanethiol
    • 2-mercaptomethyl pyrazine
    • 2-(mercaptomethyl)pyrazine
    • FEMA No. 3299
    • Pyrazine, 2-mercaptomethyl-
    • BRN 0878425
    • CUV3XV379F
    • DTXSID3069302
    • 2-MERCAPTOMETHYL PYRAZINE [FHFI]
    • UNII-CUV3XV379F
    • 2-Mercaptomethyl-Pyrazine
    • (pyrazin-2-yl)methanethiol
    • SCHEMBL1325918
    • DTXCID6042525
    • CHEBI:166526
    • VQFGDOHENLRPFB-UHFFFAOYSA-N
    • AKOS006271823
    • CS-0356148
    • NS00126082
    • EN300-1289059
    • Q27275813

  • Applications

    2-Mercaptomethyl pyrazine, CAS 59021-02-2, is primarily used as an odorant in fragrance and flavor applications, and as a synthetic intermediate for sulfur-containing pyrazine derivatives. It is also employed as an aroma component in cosmetics and personal care products, and may be used in consumer formulations such as scented cleaners and household products. In research and development, it serves as a precursor for the synthesis of sulfur-containing pyrazine compounds and related industrial materials, including specialty polymers or coatings. Its exact applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 58.51
    methanol 110.35
    isopropanol 35.45
    water 19.16
    ethyl acetate 59.38
    n-propanol 44.1
    acetone 154.15
    n-butanol 36.83
    acetonitrile 114.47
    DMF 327.63
    toluene 32.54
    isobutanol 32.77
    1,4-dioxane 149.6
    methyl acetate 74.51
    THF 140.9
    2-butanone 94.64
    n-pentanol 36.84
    sec-butanol 31.44
    n-hexane 3.14
    ethylene glycol 54.41
    NMP 313.54
    cyclohexane 3.9
    DMSO 472.97
    n-butyl acetate 41.0
    n-octanol 18.18
    chloroform 153.91
    n-propyl acetate 40.22
    acetic acid 129.65
    dichloromethane 174.62
    cyclohexanone 119.28
    propylene glycol 30.57
    isopropyl acetate 31.51
    DMAc 291.54
    2-ethoxyethanol 92.77
    isopentanol 30.51
    n-heptane 5.03
    ethyl formate 59.64
    1,2-dichloroethane 109.88
    n-hexanol 31.48
    2-methoxyethanol 128.77
    isobutyl acetate 28.17
    tetrachloromethane 34.31
    n-pentyl acetate 30.77
    transcutol 186.03
    n-heptanol 19.86
    ethylbenzene 14.61
    MIBK 34.5
    2-propoxyethanol 79.65
    tert-butanol 39.25
    MTBE 30.77
    2-butoxyethanol 50.93
    propionic acid 68.98
    o-xylene 26.93
    formic acid 100.05
    diethyl ether 37.19
    m-xylene 24.29
    p-xylene 23.62
    chlorobenzene 63.21
    dimethyl carbonate 36.21
    n-octane 2.37
    formamide 119.63
    cyclopentanone 163.82
    2-pentanone 58.93
    anisole 44.33
    cyclopentyl methyl ether 61.34
    gamma-butyrolactone 180.33
    1-methoxy-2-propanol 74.99
    pyridine 143.15
    3-pentanone 58.31
    furfural 217.69
    n-dodecane 2.41
    diethylene glycol 100.44
    diisopropyl ether 11.3
    tert-amyl alcohol 32.91
    acetylacetone 79.25
    n-hexadecane 2.71
    acetophenone 58.08
    methyl propionate 60.84
    isopentyl acetate 33.1
    trichloroethylene 203.02
    n-nonanol 17.09
    cyclohexanol 38.8
    benzyl alcohol 48.76
    2-ethylhexanol 22.22
    isooctanol 17.59
    dipropyl ether 28.32
    1,2-dichlorobenzene 60.27
    ethyl lactate 28.89
    propylene carbonate 75.46
    n-methylformamide 133.7
    2-pentanol 22.74
    n-pentane 3.33
    1-propoxy-2-propanol 51.41
    1-methoxy-2-propyl acetate 46.31
    2-(2-methoxypropoxy) propanol 50.57
    mesitylene 15.32
    ε-caprolactone 91.68
    p-cymene 15.67
    epichlorohydrin 158.54
    1,1,1-trichloroethane 78.93
    2-aminoethanol 56.23
    morpholine-4-carbaldehyde 228.18
    sulfolane 240.16
    2,2,4-trimethylpentane 3.02
    2-methyltetrahydrofuran 93.54
    n-hexyl acetate 33.69
    isooctane 2.16
    2-(2-butoxyethoxy)ethanol 63.73
    sec-butyl acetate 24.39
    tert-butyl acetate 28.86
    decalin 3.91
    glycerin 71.31
    diglyme 126.07
    acrylic acid 82.98
    isopropyl myristate 14.81
    n-butyric acid 65.1
    acetyl acetate 42.84
    di(2-ethylhexyl) phthalate 23.49
    ethyl propionate 32.91
    nitromethane 234.28
    1,2-diethoxyethane 52.66
    benzonitrile 76.74
    trioctyl phosphate 16.16
    1-bromopropane 46.84
    gamma-valerolactone 196.3
    n-decanol 13.93
    triethyl phosphate 22.73
    4-methyl-2-pentanol 15.78
    propionitrile 68.84
    vinylene carbonate 83.37
    1,1,2-trichlorotrifluoroethane 149.75
    DMS 40.89
    cumene 13.46
    2-octanol 13.82
    2-hexanone 46.47
    octyl acetate 20.67
    limonene 21.04
    1,2-dimethoxyethane 128.01
    ethyl orthosilicate 21.4
    tributyl phosphate 18.97
    diacetone alcohol 45.87
    N,N-dimethylaniline 39.93
    acrylonitrile 107.66
    aniline 58.76
    1,3-propanediol 59.62
    bromobenzene 56.95
    dibromomethane 102.55
    1,1,2,2-tetrachloroethane 138.55
    2-methyl-cyclohexyl acetate 28.33
    tetrabutyl urea 32.41
    diisobutyl methanol 14.55
    2-phenylethanol 41.49
    styrene 20.84
    dioctyl adipate 26.08
    dimethyl sulfate 92.31
    ethyl butyrate 33.57
    methyl lactate 46.88
    butyl lactate 30.99
    diethyl carbonate 25.15
    propanediol butyl ether 44.08
    triethyl orthoformate 26.0
    p-tert-butyltoluene 13.84
    methyl 4-tert-butylbenzoate 42.76
    morpholine 131.45
    tert-butylamine 23.13
    n-dodecanol 11.8
    dimethoxymethane 100.3
    ethylene carbonate 64.38
    cyrene 65.91
    2-ethoxyethyl acetate 48.85
    2-ethylhexyl acetate 27.73
    1,2,4-trichlorobenzene 76.38
    4-methylpyridine 118.21
    dibutyl ether 20.67
    2,6-dimethyl-4-heptanol 14.55
    DEF 102.56
    dimethyl isosorbide 80.98
    tetrachloroethylene 108.53
    eugenol 52.38
    triacetin 44.2
    span 80 38.97
    1,4-butanediol 39.57
    1,1-dichloroethane 87.01
    2-methyl-1-pentanol 31.89
    methyl formate 102.67
    2-methyl-1-butanol 29.8
    n-decane 3.34
    butyronitrile 58.72
    3,7-dimethyl-1-octanol 19.02
    1-chlorooctane 13.05
    1-chlorotetradecane 6.67
    n-nonane 3.05
    undecane 2.77
    tert-butylcyclohexane 3.93
    cyclooctane 1.75
    cyclopentanol 53.76
    tetrahydropyran 71.28
    tert-amyl methyl ether 27.64
    2,5,8-trioxanonane 95.33
    1-hexene 11.69
    2-isopropoxyethanol 62.04
    2,2,2-trifluoroethanol 71.86
    methyl butyrate 46.43

    Scent© AI

1 4

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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