Pyrazine, 2-methoxy-3-(4-methylpentyl)-

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  • Identifiers

    CAS number
    68844-95-1

    Molecular formula
    C11H18N2O

    SMILES
    CC(C)CCCC1=NC=CN=C1OC

    Safety labels

  • Odor profile

    Fragrance
    Green 77.32%
    Earthy 47.67%
    Vegetable 38.23%
    Nutty 36.0%
    Leafy 33.57%
    Woody 33.49%
    Roasted 26.26%
    Fruity 25.81%
    Fresh 25.51%
    Herbal 24.51%

     

    Flavor
    Green 67.8%
    Pepper 47.61%
    Herbal 46.59%
    Earthy 40.86%
    Earth 37.64%
    Pea 37.07%
    Musty 33.38%
    Spice 31.98%
    Galbanum 29.52%
    Bell 29.01%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    6.22 (neutral)

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    292°C

    Flash point

    • 126.77 ˚C est.

  • Synonyms

    • 2-Methoxy-3-(4-methylpentyl)pyrazine
    • Pyrazine, 2-methoxy-3-(4-methylpentyl)-
    • EINECS 272-442-4
    • DTXSID3071779
    • RefChem:177444
    • DTXCID1046261
    • 272-442-4
    • 68844-95-1
    • Pyrazine, 2-(4-methylpentyl)-3-methoxy
    • Pyrazine, 2-isohexyl-3-methoxy
    • 2-isohexyl-3-methoxypyrazine
    • CHEMBL94998
    • SCHEMBL5175641
    • SCHEMBL30149469
    • NS00020540
    • 68844-95-1

  • Applications

    Pyrazine, 2-methoxy-3-(4-methylpentyl)- (CAS 68844-95-1) is used as an odorant in fragrances and flavor applications, with potential use as a fragrance ingredient in food flavor formulations where permitted by regulations; in cosmetics and personal care, it can serve as a fragrance compound; it can also be employed in household and cleaning products as a scent additive; it may act as an intermediate in the synthesis of other pyrazine derivatives; and it may be used in coatings and inks as a fragrance contribution depending on regional regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1625.6
    methanol 1915.25
    isopropanol 890.97
    water 0.8
    ethyl acetate 2236.31
    n-propanol 1251.06
    acetone 2623.56
    n-butanol 1136.65
    acetonitrile 1701.23
    DMF 2395.32
    toluene 779.86
    isobutanol 944.42
    1,4-dioxane 1237.08
    methyl acetate 1577.97
    THF 2036.12
    2-butanone 1942.54
    n-pentanol 613.82
    sec-butanol 902.3
    n-hexane 70.66
    ethylene glycol 328.44
    NMP 2412.5
    cyclohexane 161.78
    DMSO 4025.9
    n-butyl acetate 1633.16
    n-octanol 155.92
    chloroform 5465.74
    n-propyl acetate 890.92
    acetic acid 2841.34
    dichloromethane 6405.58
    cyclohexanone 2871.42
    propylene glycol 429.44
    isopropyl acetate 1066.17
    DMAc 1529.78
    2-ethoxyethanol 992.76
    isopentanol 946.15
    n-heptane 34.64
    ethyl formate 1534.13
    1,2-dichloroethane 4620.35
    n-hexanol 712.42
    2-methoxyethanol 2189.08
    isobutyl acetate 496.53
    tetrachloromethane 805.8
    n-pentyl acetate 602.81
    transcutol 3614.96
    n-heptanol 222.04
    ethylbenzene 263.23
    MIBK 747.53
    2-propoxyethanol 1242.76
    tert-butanol 1076.07
    MTBE 1101.6
    2-butoxyethanol 533.18
    propionic acid 1446.02
    o-xylene 454.35
    formic acid 1012.2
    diethyl ether 1032.35
    m-xylene 506.38
    p-xylene 370.49
    chlorobenzene 1787.35
    dimethyl carbonate 607.06
    n-octane 12.35
    formamide 1543.27
    cyclopentanone 2738.58
    2-pentanone 1658.63
    anisole 578.09
    cyclopentyl methyl ether 1270.12
    gamma-butyrolactone 3179.59
    1-methoxy-2-propanol 1298.0
    pyridine 1938.73
    3-pentanone 1117.84
    furfural 2803.16
    n-dodecane 8.95
    diethylene glycol 933.04
    diisopropyl ether 266.04
    tert-amyl alcohol 1060.81
    acetylacetone 1815.26
    n-hexadecane 11.03
    acetophenone 665.2
    methyl propionate 1540.03
    isopentyl acetate 1274.88
    trichloroethylene 8480.75
    n-nonanol 138.59
    cyclohexanol 1145.44
    benzyl alcohol 647.39
    2-ethylhexanol 416.09
    isooctanol 199.18
    dipropyl ether 372.38
    1,2-dichlorobenzene 1594.4
    ethyl lactate 345.8
    propylene carbonate 1735.5
    n-methylformamide 1857.1
    2-pentanol 688.74
    n-pentane 71.34
    1-propoxy-2-propanol 862.22
    1-methoxy-2-propyl acetate 1184.39
    2-(2-methoxypropoxy) propanol 480.7
    mesitylene 273.4
    ε-caprolactone 2275.85
    p-cymene 211.9
    epichlorohydrin 4032.14
    1,1,1-trichloroethane 3610.74
    2-aminoethanol 701.19
    morpholine-4-carbaldehyde 1751.91
    sulfolane 4024.36
    2,2,4-trimethylpentane 62.48
    2-methyltetrahydrofuran 1873.87
    n-hexyl acetate 654.07
    isooctane 38.91
    2-(2-butoxyethoxy)ethanol 748.85
    sec-butyl acetate 577.65
    tert-butyl acetate 1047.41
    decalin 69.66
    glycerin 624.1
    diglyme 1437.68
    acrylic acid 1359.37
    isopropyl myristate 182.32
    n-butyric acid 2404.56
    acetyl acetate 1319.93
    di(2-ethylhexyl) phthalate 231.95
    ethyl propionate 697.44
    nitromethane 4188.49
    1,2-diethoxyethane 964.5
    benzonitrile 1131.12
    trioctyl phosphate 165.01
    1-bromopropane 1770.69
    gamma-valerolactone 3130.96
    n-decanol 101.64
    triethyl phosphate 267.05
    4-methyl-2-pentanol 339.66
    propionitrile 1201.81
    vinylene carbonate 1590.59
    1,1,2-trichlorotrifluoroethane 2936.39
    DMS 632.49
    cumene 179.86
    2-octanol 142.85
    2-hexanone 764.98
    octyl acetate 260.05
    limonene 357.37
    1,2-dimethoxyethane 1199.69
    ethyl orthosilicate 272.93
    tributyl phosphate 257.18
    diacetone alcohol 1055.92
    N,N-dimethylaniline 331.16
    acrylonitrile 1674.18
    aniline 1219.32
    1,3-propanediol 1070.39
    bromobenzene 1986.22
    dibromomethane 3830.31
    1,1,2,2-tetrachloroethane 5944.0
    2-methyl-cyclohexyl acetate 482.55
    tetrabutyl urea 286.41
    diisobutyl methanol 214.64
    2-phenylethanol 654.52
    styrene 381.05
    dioctyl adipate 295.27
    dimethyl sulfate 1016.29
    ethyl butyrate 765.63
    methyl lactate 625.65
    butyl lactate 483.45
    diethyl carbonate 442.12
    propanediol butyl ether 520.6
    triethyl orthoformate 411.63
    p-tert-butyltoluene 192.0
    methyl 4-tert-butylbenzoate 423.44
    morpholine 1818.29
    tert-butylamine 644.26
    n-dodecanol 77.1
    dimethoxymethane 1197.8
    ethylene carbonate 1348.95
    cyrene 479.77
    2-ethoxyethyl acetate 930.29
    2-ethylhexyl acetate 929.1
    1,2,4-trichlorobenzene 1811.17
    4-methylpyridine 2154.85
    dibutyl ether 268.55
    2,6-dimethyl-4-heptanol 214.64
    DEF 1729.7
    dimethyl isosorbide 948.47
    tetrachloroethylene 3505.77
    eugenol 450.03
    triacetin 531.91
    span 80 412.4
    1,4-butanediol 369.88
    1,1-dichloroethane 3664.35
    2-methyl-1-pentanol 629.02
    methyl formate 1477.93
    2-methyl-1-butanol 1020.69
    n-decane 15.44
    butyronitrile 1408.19
    3,7-dimethyl-1-octanol 242.39
    1-chlorooctane 142.56
    1-chlorotetradecane 48.67
    n-nonane 14.54
    undecane 11.29
    tert-butylcyclohexane 59.38
    cyclooctane 40.5
    cyclopentanol 1045.44
    tetrahydropyran 1583.94
    tert-amyl methyl ether 786.65
    2,5,8-trioxanonane 772.0
    1-hexene 324.66
    2-isopropoxyethanol 613.01
    2,2,2-trifluoroethanol 902.63
    methyl butyrate 1114.19

    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