2-Isopropyl-3-methylthiopyrazine

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  • Identifiers

    CAS number
    67952-59-4

    Molecular formula
    C8H12N2S

    SMILES
    CC(C)C1=NC=CN=C1SC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 85.78%
    Nutty 73.94%
    Vegetable 72.99%
    Earthy 67.69%
    Roasted 64.1%
    Meaty 53.75%
    Musty 46.35%
    Potato 46.03%
    Cocoa 43.34%
    Coffee 39.64%

     

    Flavor
    Green 66.98%
    Earthy 52.6%
    Nutty 43.07%
    Vegetable 42.26%
    Roasted 41.93%
    Pepper 36.45%
    Meaty 35.32%
    Earth 34.98%
    Hazelnut 32.84%
    Tomato 32.35%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    3.95 (weak acid)

    Molecular weight
    168.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    248°C

    Flash point

    • 106.14 ˚C est.

  • Synonyms

    • 67952-59-4
    • 2-Isopropyl-3-(methylthio)pyrazine
    • 2-Isopropyl-3-methylthiopyrazine
    • 2-Methylthio-3-isopropylpyrazine
    • Pyrazine, 2-(1-methylethyl)-3-(methylthio)-
    • 2-methylsulfanyl-3-propan-2-ylpyrazine
    • 2-(1-Methylethyl)-3-(methylthio)pyrazine
    • EINECS 267-913-6
    • W9ZVH61E78
    • 2-(Methylthio)-3-isopropylpyrazine
    • UNII-W9ZVH61E78
    • DTXSID4070902
    • 3-Isopropyl-2-(methylthio)pyrazine
    • CHEMBL94724
    • SCHEMBL3506753
    • DTXCID0045331
    • GS2589
    • 2-isopropyl-3-(methyl thio) pyrazine
    • AKOS006271767
    • Pyrazine, 2-methylthio-3-(1-methylethyl)
    • DB-055086
    • NS00022661
    • F18029
    • Q27895104

  • Applications

    2-Isopropyl-3-methylthiopyrazine (CAS 67952-59-4) is commonly considered an aroma/flavor-related compound with potential applications across several industries, often evaluated as an odorant or flavor additive to impart roasted, nutty notes in perfumery and flavorings. In cosmetics and personal care, it may be used as a fragrance ingredient. In household and cleaning products, it can serve as a fragrance component to improve odor profiles. In coatings and inks, it may be employed as an aroma additive for scented coatings and printed materials. In industrial manufacturing, it can be used as an intermediate or precursor for the synthesis of other sulfur- and nitrogen-containing heterocycles. Subject to local regulations and formulation limits, its use and concentrations would be defined.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 603.39
    methanol 665.87
    isopropanol 491.81
    water 3.41
    ethyl acetate 1158.55
    n-propanol 555.7
    acetone 2064.41
    n-butanol 541.27
    acetonitrile 1155.95
    DMF 1887.62
    toluene 737.82
    isobutanol 463.68
    1,4-dioxane 1682.69
    methyl acetate 1013.94
    THF 2755.81
    2-butanone 1282.67
    n-pentanol 413.99
    sec-butanol 478.84
    n-hexane 124.88
    ethylene glycol 213.26
    NMP 2138.7
    cyclohexane 246.65
    DMSO 2072.13
    n-butyl acetate 1045.3
    n-octanol 358.05
    chloroform 3684.02
    n-propyl acetate 797.35
    acetic acid 1040.43
    dichloromethane 3763.98
    cyclohexanone 2435.45
    propylene glycol 234.18
    isopropyl acetate 699.09
    DMAc 1127.99
    2-ethoxyethanol 594.77
    isopentanol 439.66
    n-heptane 122.41
    ethyl formate 960.17
    1,2-dichloroethane 2306.33
    n-hexanol 533.56
    2-methoxyethanol 933.76
    isobutyl acetate 502.58
    tetrachloromethane 809.86
    n-pentyl acetate 731.88
    transcutol 1120.58
    n-heptanol 325.61
    ethylbenzene 344.67
    MIBK 613.07
    2-propoxyethanol 743.41
    tert-butanol 548.96
    MTBE 646.29
    2-butoxyethanol 525.28
    propionic acid 742.62
    o-xylene 440.83
    formic acid 325.28
    diethyl ether 832.04
    m-xylene 528.34
    p-xylene 499.98
    chlorobenzene 1407.2
    dimethyl carbonate 510.92
    n-octane 67.08
    formamide 464.31
    cyclopentanone 3075.67
    2-pentanone 1125.42
    anisole 584.36
    cyclopentyl methyl ether 1302.4
    gamma-butyrolactone 3245.67
    1-methoxy-2-propanol 700.27
    pyridine 1671.2
    3-pentanone 880.17
    furfural 2436.13
    n-dodecane 49.83
    diethylene glycol 508.87
    diisopropyl ether 290.54
    tert-amyl alcohol 490.7
    acetylacetone 1367.47
    n-hexadecane 59.87
    acetophenone 662.97
    methyl propionate 926.25
    isopentyl acetate 814.0
    trichloroethylene 4381.66
    n-nonanol 292.73
    cyclohexanol 733.94
    benzyl alcohol 530.42
    2-ethylhexanol 386.86
    isooctanol 267.7
    dipropyl ether 515.21
    1,2-dichlorobenzene 1258.8
    ethyl lactate 310.35
    propylene carbonate 1715.64
    n-methylformamide 1096.89
    2-pentanol 390.7
    n-pentane 127.6
    1-propoxy-2-propanol 560.44
    1-methoxy-2-propyl acetate 719.05
    2-(2-methoxypropoxy) propanol 322.0
    mesitylene 359.03
    ε-caprolactone 1763.44
    p-cymene 286.21
    epichlorohydrin 2882.52
    1,1,1-trichloroethane 2404.73
    2-aminoethanol 314.06
    morpholine-4-carbaldehyde 1700.18
    sulfolane 3956.68
    2,2,4-trimethylpentane 79.78
    2-methyltetrahydrofuran 1792.99
    n-hexyl acetate 871.77
    isooctane 60.06
    2-(2-butoxyethoxy)ethanol 478.84
    sec-butyl acetate 461.19
    tert-butyl acetate 695.72
    decalin 117.69
    glycerin 324.5
    diglyme 1088.37
    acrylic acid 753.55
    isopropyl myristate 273.59
    n-butyric acid 1010.45
    acetyl acetate 792.31
    di(2-ethylhexyl) phthalate 264.87
    ethyl propionate 612.9
    nitromethane 2041.71
    1,2-diethoxyethane 694.36
    benzonitrile 1032.51
    trioctyl phosphate 233.84
    1-bromopropane 1128.24
    gamma-valerolactone 2856.77
    n-decanol 215.65
    triethyl phosphate 278.99
    4-methyl-2-pentanol 226.82
    propionitrile 895.18
    vinylene carbonate 1605.04
    1,1,2-trichlorotrifluoroethane 1591.35
    DMS 606.47
    cumene 246.13
    2-octanol 290.07
    2-hexanone 767.78
    octyl acetate 375.08
    limonene 423.17
    1,2-dimethoxyethane 1092.32
    ethyl orthosilicate 268.48
    tributyl phosphate 275.25
    diacetone alcohol 631.46
    N,N-dimethylaniline 387.64
    acrylonitrile 1214.24
    aniline 706.46
    1,3-propanediol 460.17
    bromobenzene 1613.69
    dibromomethane 2457.45
    1,1,2,2-tetrachloroethane 3177.12
    2-methyl-cyclohexyl acetate 470.36
    tetrabutyl urea 348.66
    diisobutyl methanol 234.3
    2-phenylethanol 542.4
    styrene 476.36
    dioctyl adipate 363.71
    dimethyl sulfate 913.96
    ethyl butyrate 628.78
    methyl lactate 430.95
    butyl lactate 457.63
    diethyl carbonate 410.52
    propanediol butyl ether 470.39
    triethyl orthoformate 389.42
    p-tert-butyltoluene 270.93
    methyl 4-tert-butylbenzoate 489.09
    morpholine 1551.55
    tert-butylamine 340.61
    n-dodecanol 165.45
    dimethoxymethane 1137.13
    ethylene carbonate 1338.9
    cyrene 460.55
    2-ethoxyethyl acetate 748.36
    2-ethylhexyl acetate 687.72
    1,2,4-trichlorobenzene 1394.39
    4-methylpyridine 1630.42
    dibutyl ether 456.62
    2,6-dimethyl-4-heptanol 234.3
    DEF 1132.39
    dimethyl isosorbide 772.44
    tetrachloroethylene 2231.35
    eugenol 479.08
    triacetin 544.03
    span 80 372.18
    1,4-butanediol 242.82
    1,1-dichloroethane 2137.95
    2-methyl-1-pentanol 369.7
    methyl formate 1148.66
    2-methyl-1-butanol 443.68
    n-decane 82.56
    butyronitrile 1035.73
    3,7-dimethyl-1-octanol 294.43
    1-chlorooctane 369.79
    1-chlorotetradecane 137.15
    n-nonane 89.14
    undecane 61.93
    tert-butylcyclohexane 107.17
    cyclooctane 99.9
    cyclopentanol 893.92
    tetrahydropyran 1599.08
    tert-amyl methyl ether 511.11
    2,5,8-trioxanonane 571.23
    1-hexene 367.26
    2-isopropoxyethanol 412.56
    2,2,2-trifluoroethanol 445.55
    methyl butyrate 861.81

    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