Pyrazine, 2-[(methylthio)methyl]-

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  • Identifiers

    CAS number
    59021-03-3

    Molecular formula
    C6H8N2S

    SMILES
    CSCC1=NC=CN=C1

  • Odor profile

    Fragrance
    Nutty 83.5%
    Roasted 80.43%
    Meaty 65.53%
    Coffee 61.03%
    Earthy 58.14%
    Vegetable 57.91%
    Hazelnut 53.6%
    Potato 51.14%
    Musty 50.71%
    Sulfurous 47.53%

     

    Flavor
    Roasted 64.4%
    Nutty 59.02%
    Coffee 52.62%
    Meaty 49.96%
    Vegetable 46.16%
    Sulfury 45.97%
    Roast 45.13%
    Earthy 37.54%
    Potato 35.57%
    Onion 34.48%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    3.12 (weak acid)

    Molecular weight
    140.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    266°C

    Flash point

    • 106.94 ˚C est.

  • Synonyms

    • 59021-03-3
    • pyrazine, 2-[(methylthio)methyl]-
    • 2-((Methylthio)methyl)pyrazine
    • 2-(methylsulfanylmethyl)pyrazine
    • FEMA 3231
    • ((Methylthio)methyl)pyrazine
    • Pyrazinylmethyl methyl sulfide
    • Pyrazine, ((methylthio)methyl)-
    • BRN 0774815
    • Pyrazine, [(methylthio)methyl]-
    • Pyrazine, 2-(methylthiomethyl)-
    • Pyrazine, 2-((methylthio)methyl)-
    • 2-[(METHYLSULFANYL)METHYL]PYRAZINE
    • SCHEMBL891370
    • 2-(methylsulanylmethyl)pyrazine
    • DTXSID8069303
    • CHEBI:228525
    • PNGHTEYYARFCTE-UHFFFAOYSA-N

  • Applications

    Pyrazine, 2-[(methylthio)methyl]- (CAS 59021-03-3) is used primarily as a synthetic building block in pharmaceutical and agrochemical manufacturing. It may also serve as an odorant and fragrance intermediate in perfumery and personal care formulations, reflecting the characteristic aroma of pyrazine derivatives. In the flavor and aroma sector, it may be evaluated as a precursor or aroma contributor in formulation development. It may be used as a fragrance additive in household and cleaning products to impart specific notes. Additionally, it may function as a chemical intermediate in industrial manufacturing for the synthesis of other heterocyclic compounds or specialty chemicals, including potential applications in polymers or coatings where heteroatom-containing motifs are valued. Uses are typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 114.98
    methanol 151.68
    isopropanol 59.34
    water 3.21
    ethyl acetate 66.31
    n-propanol 83.64
    acetone 133.95
    n-butanol 66.68
    acetonitrile 115.03
    DMF 362.84
    toluene 97.31
    isobutanol 59.35
    1,4-dioxane 186.12
    methyl acetate 73.75
    THF 235.42
    2-butanone 83.41
    n-pentanol 59.18
    sec-butanol 51.02
    n-hexane 7.13
    ethylene glycol 65.06
    NMP 371.37
    cyclohexane 37.85
    DMSO 592.3
    n-butyl acetate 92.58
    n-octanol 43.88
    chloroform 414.47
    n-propyl acetate 53.81
    acetic acid 198.71
    dichloromethane 447.08
    cyclohexanone 241.42
    propylene glycol 50.29
    isopropyl acetate 33.58
    DMAc 236.27
    2-ethoxyethanol 99.47
    isopentanol 48.73
    n-heptane 26.74
    ethyl formate 92.44
    1,2-dichloroethane 212.5
    n-hexanol 94.7
    2-methoxyethanol 167.34
    isobutyl acetate 36.7
    tetrachloromethane 69.87
    n-pentyl acetate 49.76
    transcutol 271.32
    n-heptanol 44.57
    ethylbenzene 37.63
    MIBK 36.52
    2-propoxyethanol 139.59
    tert-butanol 57.91
    MTBE 28.88
    2-butoxyethanol 77.46
    propionic acid 117.99
    o-xylene 69.77
    formic acid 94.17
    diethyl ether 41.28
    m-xylene 59.59
    p-xylene 53.4
    chlorobenzene 170.97
    dimethyl carbonate 41.33
    n-octane 7.7
    formamide 114.93
    cyclopentanone 246.41
    2-pentanone 63.42
    anisole 65.83
    cyclopentyl methyl ether 105.88
    gamma-butyrolactone 272.1
    1-methoxy-2-propanol 100.59
    pyridine 316.63
    3-pentanone 55.45
    furfural 325.72
    n-dodecane 6.88
    diethylene glycol 138.55
    diisopropyl ether 13.64
    tert-amyl alcohol 46.66
    acetylacetone 82.73
    n-hexadecane 8.03
    acetophenone 86.03
    methyl propionate 71.04
    isopentyl acetate 68.05
    trichloroethylene 416.69
    n-nonanol 38.49
    cyclohexanol 101.73
    benzyl alcohol 91.04
    2-ethylhexanol 63.45
    isooctanol 33.79
    dipropyl ether 76.28
    1,2-dichlorobenzene 144.09
    ethyl lactate 43.68
    propylene carbonate 145.69
    n-methylformamide 171.86
    2-pentanol 34.84
    n-pentane 9.62
    1-propoxy-2-propanol 104.0
    1-methoxy-2-propyl acetate 80.25
    2-(2-methoxypropoxy) propanol 78.19
    mesitylene 34.85
    ε-caprolactone 178.81
    p-cymene 49.16
    epichlorohydrin 238.66
    1,1,1-trichloroethane 154.63
    2-aminoethanol 81.22
    morpholine-4-carbaldehyde 294.19
    sulfolane 386.68
    2,2,4-trimethylpentane 5.13
    2-methyltetrahydrofuran 151.59
    n-hexyl acetate 61.21
    isooctane 3.94
    2-(2-butoxyethoxy)ethanol 107.34
    sec-butyl acetate 29.06
    tert-butyl acetate 33.73
    decalin 13.06
    glycerin 89.69
    diglyme 193.22
    acrylic acid 137.96
    isopropyl myristate 29.04
    n-butyric acid 119.32
    acetyl acetate 50.49
    di(2-ethylhexyl) phthalate 47.48
    ethyl propionate 43.8
    nitromethane 215.49
    1,2-diethoxyethane 87.43
    benzonitrile 161.64
    trioctyl phosphate 32.07
    1-bromopropane 97.92
    gamma-valerolactone 297.2
    n-decanol 31.27
    triethyl phosphate 44.24
    4-methyl-2-pentanol 21.15
    propionitrile 100.51
    vinylene carbonate 175.07
    1,1,2-trichlorotrifluoroethane 223.37
    DMS 57.23
    cumene 27.3
    2-octanol 26.86
    2-hexanone 51.92
    octyl acetate 40.41
    limonene 68.66
    1,2-dimethoxyethane 141.25
    ethyl orthosilicate 43.09
    tributyl phosphate 38.67
    diacetone alcohol 53.81
    N,N-dimethylaniline 56.66
    acrylonitrile 152.89
    aniline 131.48
    1,3-propanediol 87.15
    bromobenzene 172.7
    dibromomethane 286.33
    1,1,2,2-tetrachloroethane 308.56
    2-methyl-cyclohexyl acetate 67.1
    tetrabutyl urea 61.09
    diisobutyl methanol 34.82
    2-phenylethanol 94.98
    styrene 54.48
    dioctyl adipate 53.61
    dimethyl sulfate 81.44
    ethyl butyrate 72.72
    methyl lactate 62.02
    butyl lactate 55.72
    diethyl carbonate 56.27
    propanediol butyl ether 73.51
    triethyl orthoformate 59.5
    p-tert-butyltoluene 41.01
    methyl 4-tert-butylbenzoate 76.6
    morpholine 212.71
    tert-butylamine 39.31
    n-dodecanol 26.72
    dimethoxymethane 108.74
    ethylene carbonate 125.25
    cyrene 96.35
    2-ethoxyethyl acetate 69.43
    2-ethylhexyl acetate 58.53
    1,2,4-trichlorobenzene 167.25
    4-methylpyridine 220.05
    dibutyl ether 47.04
    2,6-dimethyl-4-heptanol 34.82
    DEF 114.33
    dimethyl isosorbide 140.02
    tetrachloroethylene 230.46
    eugenol 85.9
    triacetin 70.27
    span 80 82.73
    1,4-butanediol 50.07
    1,1-dichloroethane 150.96
    2-methyl-1-pentanol 45.36
    methyl formate 130.89
    2-methyl-1-butanol 48.81
    n-decane 9.95
    butyronitrile 101.05
    3,7-dimethyl-1-octanol 40.97
    1-chlorooctane 35.07
    1-chlorotetradecane 17.88
    n-nonane 9.86
    undecane 8.0
    tert-butylcyclohexane 9.3
    cyclooctane 11.57
    cyclopentanol 123.51
    tetrahydropyran 166.4
    tert-amyl methyl ether 27.27
    2,5,8-trioxanonane 153.7
    1-hexene 25.92
    2-isopropoxyethanol 62.23
    2,2,2-trifluoroethanol 69.2
    methyl butyrate 65.14

    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