2-Mercaptopyrazine

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  • Identifiers

    CAS number
    38521-06-1

    Molecular formula
    C4H4N2S

    SMILES
    C1=CN=CC(=S)N1

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 48.14%
    Burnt 46.02%
    Sulfurous 42.75%
    Roasted 41.64%
    Odorless 36.37%
    Pungent 36.36%
    Meaty 30.53%
    Garlic 28.55%
    Cooked 28.03%
    Alliaceous 26.71%

     

    Flavor
    Nutty 57.96%
    Bitter 46.48%
    Roasted 32.73%
    Popcorn 32.61%
    Sulfur 31.89%
    Chocolate 30.66%
    Hazelnut 29.88%
    Cocoa 29.79%
    Coffee 29.12%
    Corn 28.59%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    -0.9

    pKa est.
    5.85 (weak acid)

    Molecular weight
    112.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    374°C

    Flash point

    • 113.16 ˚C est.

  • Synonyms

    • 2-Mercaptopyrazine
    • 38521-06-1
    • DTXSID20395425
    • RefChem:87787
    • DTXCID10346284
    • 809-117-9
    • pyrazine-2-thiol
    • 1H-pyrazine-2-thione
    • Pyrazine-2(1H)-thione
    • MFCD00235012
    • 2(1H)-Pyrazinethione
    • 2-MERCAPTO PYRAZINE
    • 1,2-dihydropyrazine-2-thione
    • pyrazinthione
    • mercaptopyrazine
    • pyrazine, 2-mercapto-
    • SCHEMBL325323
    • SCHEMBL325324
    • SCHEMBL654643
    • SCHEMBL874953
    • SCHEMBL7330118
    • SCHEMBL7332514
    • SCHEMBL30111118
    • 2-Mercaptopyrazine, 97% (HPLC)
    • AKOS000200451
    • AKOS008093149
    • AS-57039
    • SY173255
    • CS-0022341
    • M2950
    • EN300-27379
    • F16108
    • 521M061
    • F050487
    • Z239089534
    • 2940857-55-4
    • 38521-06-1

  • Applications

    2-Mercaptopyrazine (CAS 38521-06-1) is used as a synthetic building block for sulfur-containing heterocycles in pharmaceutical and agrochemical syntheses; it may serve as an odorant or fragrance intermediate in the fragrance and flavor sectors; it serves as a building block for dyes, pigments, and specialty polymers used in coatings and inks; it can function as a ligand or chelating precursor for metal complexes in catalysis and materials science; and its thiol group provides reactive sites for polymer curing and adhesive formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 33.25
    methanol 47.57
    isopropanol 27.5
    water 2.63
    ethyl acetate 30.96
    n-propanol 29.71
    acetone 103.96
    n-butanol 24.9
    acetonitrile 80.04
    DMF 188.64
    toluene 6.27
    isobutanol 19.19
    1,4-dioxane 51.39
    methyl acetate 54.04
    THF 89.05
    2-butanone 67.97
    n-pentanol 19.51
    sec-butanol 20.49
    n-hexane 0.19
    ethylene glycol 20.0
    NMP 129.82
    cyclohexane 0.41
    DMSO 278.12
    n-butyl acetate 28.71
    n-octanol 5.96
    chloroform 13.47
    n-propyl acetate 21.19
    acetic acid 71.83
    dichloromethane 16.44
    cyclohexanone 49.75
    propylene glycol 16.89
    isopropyl acetate 15.28
    DMAc 190.92
    2-ethoxyethanol 60.76
    isopentanol 20.55
    n-heptane 1.2
    ethyl formate 34.65
    1,2-dichloroethane 15.65
    n-hexanol 15.07
    2-methoxyethanol 87.06
    isobutyl acetate 12.21
    tetrachloromethane 2.17
    n-pentyl acetate 14.09
    transcutol 108.0
    n-heptanol 8.04
    ethylbenzene 2.17
    MIBK 16.98
    2-propoxyethanol 48.09
    tert-butanol 29.75
    MTBE 16.49
    2-butoxyethanol 27.0
    propionic acid 31.59
    o-xylene 5.15
    formic acid 51.14
    diethyl ether 13.75
    m-xylene 4.98
    p-xylene 3.54
    chlorobenzene 9.83
    dimethyl carbonate 19.47
    n-octane 0.34
    formamide 70.17
    cyclopentanone 74.15
    2-pentanone 38.48
    anisole 13.87
    cyclopentyl methyl ether 22.76
    gamma-butyrolactone 80.21
    1-methoxy-2-propanol 49.04
    pyridine 46.37
    3-pentanone 27.04
    furfural 83.56
    n-dodecane 0.34
    diethylene glycol 51.78
    diisopropyl ether 3.47
    tert-amyl alcohol 22.62
    acetylacetone 41.05
    n-hexadecane 0.38
    acetophenone 20.05
    methyl propionate 33.57
    isopentyl acetate 20.37
    trichloroethylene 32.37
    n-nonanol 5.95
    cyclohexanol 14.82
    benzyl alcohol 19.39
    2-ethylhexanol 9.71
    isooctanol 6.89
    dipropyl ether 12.49
    1,2-dichlorobenzene 8.3
    ethyl lactate 14.72
    propylene carbonate 33.17
    n-methylformamide 80.9
    2-pentanol 12.42
    n-pentane 0.39
    1-propoxy-2-propanol 36.53
    1-methoxy-2-propyl acetate 31.77
    2-(2-methoxypropoxy) propanol 31.77
    mesitylene 2.92
    ε-caprolactone 40.84
    p-cymene 4.72
    epichlorohydrin 74.64
    1,1,1-trichloroethane 11.87
    2-aminoethanol 29.55
    morpholine-4-carbaldehyde 108.58
    sulfolane 89.51
    2,2,4-trimethylpentane 0.47
    2-methyltetrahydrofuran 46.16
    n-hexyl acetate 12.47
    isooctane 0.39
    2-(2-butoxyethoxy)ethanol 37.39
    sec-butyl acetate 11.59
    tert-butyl acetate 15.46
    decalin 0.38
    glycerin 34.27
    diglyme 72.45
    acrylic acid 37.22
    isopropyl myristate 5.68
    n-butyric acid 33.17
    acetyl acetate 19.48
    di(2-ethylhexyl) phthalate 9.65
    ethyl propionate 15.47
    nitromethane 150.51
    1,2-diethoxyethane 30.21
    benzonitrile 24.83
    trioctyl phosphate 6.21
    1-bromopropane 6.68
    gamma-valerolactone 104.67
    n-decanol 4.96
    triethyl phosphate 10.73
    4-methyl-2-pentanol 7.69
    propionitrile 37.36
    vinylene carbonate 32.27
    1,1,2-trichlorotrifluoroethane 56.75
    DMS 15.84
    cumene 2.16
    2-octanol 4.73
    2-hexanone 22.64
    octyl acetate 8.35
    limonene 6.55
    1,2-dimethoxyethane 70.75
    ethyl orthosilicate 9.86
    tributyl phosphate 7.8
    diacetone alcohol 29.62
    N,N-dimethylaniline 11.02
    acrylonitrile 52.48
    aniline 19.69
    1,3-propanediol 38.03
    bromobenzene 6.7
    dibromomethane 8.78
    1,1,2,2-tetrachloroethane 23.11
    2-methyl-cyclohexyl acetate 12.69
    tetrabutyl urea 13.07
    diisobutyl methanol 6.68
    2-phenylethanol 18.1
    styrene 3.04
    dioctyl adipate 11.49
    dimethyl sulfate 39.68
    ethyl butyrate 18.95
    methyl lactate 23.67
    butyl lactate 16.08
    diethyl carbonate 13.26
    propanediol butyl ether 23.16
    triethyl orthoformate 14.56
    p-tert-butyltoluene 4.43
    methyl 4-tert-butylbenzoate 17.2
    morpholine 69.48
    tert-butylamine 11.08
    n-dodecanol 3.97
    dimethoxymethane 57.04
    ethylene carbonate 25.85
    cyrene 34.02
    2-ethoxyethyl acetate 26.57
    2-ethylhexyl acetate 15.54
    1,2,4-trichlorobenzene 13.15
    4-methylpyridine 41.62
    dibutyl ether 6.71
    2,6-dimethyl-4-heptanol 6.68
    DEF 50.79
    dimethyl isosorbide 45.77
    tetrachloroethylene 12.45
    eugenol 21.25
    triacetin 19.42
    span 80 19.27
    1,4-butanediol 21.39
    1,1-dichloroethane 13.76
    2-methyl-1-pentanol 16.04
    methyl formate 60.67
    2-methyl-1-butanol 19.05
    n-decane 0.47
    butyronitrile 30.26
    3,7-dimethyl-1-octanol 7.57
    1-chlorooctane 2.19
    1-chlorotetradecane 1.18
    n-nonane 0.4
    undecane 0.39
    tert-butylcyclohexane 0.44
    cyclooctane 0.22
    cyclopentanol 22.95
    tetrahydropyran 28.57
    tert-amyl methyl ether 13.08
    2,5,8-trioxanonane 54.92
    1-hexene 1.28
    2-isopropoxyethanol 36.07
    2,2,2-trifluoroethanol 31.96
    methyl butyrate 22.32

    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