Pyrazine-2-carbaldehyde

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  • Identifiers

    CAS number
    5780-66-5

    Molecular formula
    C5H4N2O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 81.91%
    Roasted 60.72%
    Popcorn 52.02%
    Burnt 50.03%
    Coffee 44.2%
    Musty 41.84%
    Hazelnut 37.9%
    Cocoa 35.58%
    Almond 34.21%
    Caramellic 32.34%

     

    Flavor
    Nutty 54.37%
    Bitter 43.33%
    Popcorn 41.06%
    Sulfur 37.88%
    Chocolate 32.27%
    Corn 32.26%
    Bread 30.57%
    Chip 30.26%
    Roasted 29.58%
    Hazelnut 29.29%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    4.03 (weak acid)

    Molecular weight
    108.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    200°C

    Flash point

    • 105.87 ˚C est.

  • Synonyms

    • Pyrazine-2-carbaldehyde
    • DTXSID00460761
    • RefChem:870445
    • DTXCID90411580
    • 691-235-3
    • 5780-66-5
    • Pyrazine-2-carboxaldehyde
    • 2-pyrazinecarboxaldehyde
    • Pyrazinecarboxaldehyde
    • MFCD02179278
    • 2-PYRAZINECARBALDEHYDE
    • 2-FORMYLPYRAZINE
    • EX42FX5JBS
    • formylpyrazine
    • PncA Inhibitor, 1
    • UNII-EX42FX5JBS
    • SCHEMBL76549
    • SCHEMBL193827
    • orb3023363
    • SCHEMBL27337832
    • SCHEMBL29847083
    • BDBM92858
    • pyrazine-2-carbaldehyde, AldrichCPR
    • SBB052318
    • AKOS012056702
    • CS-W009118
    • FP50987
    • PB19982
    • PS-9298
    • SY023908
    • DB-007839
    • EN300-65142
    • 780P665
    • F065301
    • Z1013412214
    • 5780-66-5

  • Applications

    Pyrazine-2-carbaldehyde, CAS 5780-66-5, is used as a chemical intermediate and fragrance-related building block with real-world applications across several industries: as an aroma ingredient and odorant in perfumery and flavor formulations; as a fragrance component in cosmetics and personal care; in household and cleaning products to impart or modify scent; as an industrial intermediate for the synthesis of pyrazine-containing derivatives; as a precursor in polymer and plastics development for specialty materials; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.44
    methanol 33.58
    isopropanol 7.53
    water 8.23
    ethyl acetate 29.39
    n-propanol 11.34
    acetone 26.3
    n-butanol 8.89
    acetonitrile 44.43
    DMF 233.21
    toluene 12.09
    isobutanol 8.02
    1,4-dioxane 36.0
    methyl acetate 42.12
    THF 34.98
    2-butanone 30.48
    n-pentanol 7.38
    sec-butanol 6.14
    n-hexane 0.34
    ethylene glycol 17.08
    NMP 245.87
    cyclohexane 0.77
    DMSO 246.7
    n-butyl acetate 19.14
    n-octanol 3.06
    chloroform 26.85
    n-propyl acetate 13.77
    acetic acid 34.24
    dichloromethane 49.74
    cyclohexanone 45.24
    propylene glycol 6.49
    isopropyl acetate 11.38
    DMAc 246.92
    2-ethoxyethanol 31.16
    isopentanol 8.28
    n-heptane 1.18
    ethyl formate 36.51
    1,2-dichloroethane 42.18
    n-hexanol 8.1
    2-methoxyethanol 58.33
    isobutyl acetate 7.02
    tetrachloromethane 5.46
    n-pentyl acetate 7.64
    transcutol 99.49
    n-heptanol 3.89
    ethylbenzene 4.62
    MIBK 10.26
    2-propoxyethanol 26.1
    tert-butanol 11.64
    MTBE 7.41
    2-butoxyethanol 13.78
    propionic acid 27.93
    o-xylene 12.36
    formic acid 69.56
    diethyl ether 7.61
    m-xylene 9.25
    p-xylene 7.26
    chlorobenzene 21.93
    dimethyl carbonate 22.74
    n-octane 0.34
    formamide 112.7
    cyclopentanone 48.74
    2-pentanone 17.97
    anisole 14.54
    cyclopentyl methyl ether 18.47
    gamma-butyrolactone 99.96
    1-methoxy-2-propanol 29.31
    pyridine 70.07
    3-pentanone 19.57
    furfural 139.67
    n-dodecane 0.32
    diethylene glycol 39.75
    diisopropyl ether 2.39
    tert-amyl alcohol 9.06
    acetylacetone 29.42
    n-hexadecane 0.36
    acetophenone 21.93
    methyl propionate 36.14
    isopentyl acetate 13.88
    trichloroethylene 72.85
    n-nonanol 3.13
    cyclohexanol 9.91
    benzyl alcohol 16.36
    2-ethylhexanol 6.69
    isooctanol 3.66
    dipropyl ether 8.52
    1,2-dichlorobenzene 23.21
    ethyl lactate 12.24
    propylene carbonate 48.76
    n-methylformamide 116.75
    2-pentanol 4.38
    n-pentane 0.45
    1-propoxy-2-propanol 19.13
    1-methoxy-2-propyl acetate 23.84
    2-(2-methoxypropoxy) propanol 23.01
    mesitylene 5.73
    ε-caprolactone 44.38
    p-cymene 6.34
    epichlorohydrin 80.52
    1,1,1-trichloroethane 20.27
    2-aminoethanol 19.61
    morpholine-4-carbaldehyde 146.4
    sulfolane 129.52
    2,2,4-trimethylpentane 0.54
    2-methyltetrahydrofuran 26.93
    n-hexyl acetate 7.6
    isooctane 0.38
    2-(2-butoxyethoxy)ethanol 24.57
    sec-butyl acetate 7.55
    tert-butyl acetate 10.78
    decalin 0.8
    glycerin 24.3
    diglyme 62.92
    acrylic acid 35.76
    isopropyl myristate 4.0
    n-butyric acid 26.51
    acetyl acetate 19.97
    di(2-ethylhexyl) phthalate 6.96
    ethyl propionate 14.78
    nitromethane 129.07
    1,2-diethoxyethane 20.19
    benzonitrile 33.96
    trioctyl phosphate 4.33
    1-bromopropane 12.39
    gamma-valerolactone 96.84
    n-decanol 2.66
    triethyl phosphate 11.98
    4-methyl-2-pentanol 3.69
    propionitrile 32.88
    vinylene carbonate 52.38
    1,1,2-trichlorotrifluoroethane 69.86
    DMS 17.93
    cumene 4.06
    2-octanol 2.2
    2-hexanone 10.96
    octyl acetate 5.13
    limonene 8.05
    1,2-dimethoxyethane 54.14
    ethyl orthosilicate 9.8
    tributyl phosphate 6.59
    diacetone alcohol 20.22
    N,N-dimethylaniline 14.15
    acrylonitrile 62.99
    aniline 25.75
    1,3-propanediol 21.32
    bromobenzene 18.84
    dibromomethane 25.55
    1,1,2,2-tetrachloroethane 45.74
    2-methyl-cyclohexyl acetate 10.23
    tetrabutyl urea 11.83
    diisobutyl methanol 4.8
    2-phenylethanol 14.13
    styrene 6.27
    dioctyl adipate 9.04
    dimethyl sulfate 59.74
    ethyl butyrate 16.57
    methyl lactate 25.85
    butyl lactate 9.83
    diethyl carbonate 14.13
    propanediol butyl ether 11.46
    triethyl orthoformate 13.22
    p-tert-butyltoluene 5.43
    methyl 4-tert-butylbenzoate 15.81
    morpholine 48.54
    tert-butylamine 6.01
    n-dodecanol 2.23
    dimethoxymethane 47.64
    ethylene carbonate 38.86
    cyrene 26.11
    2-ethoxyethyl acetate 16.36
    2-ethylhexyl acetate 11.14
    1,2,4-trichlorobenzene 28.95
    4-methylpyridine 63.84
    dibutyl ether 4.43
    2,6-dimethyl-4-heptanol 4.8
    DEF 66.91
    dimethyl isosorbide 43.38
    tetrachloroethylene 33.14
    eugenol 17.32
    triacetin 15.36
    span 80 11.49
    1,4-butanediol 10.65
    1,1-dichloroethane 20.63
    2-methyl-1-pentanol 7.54
    methyl formate 75.51
    2-methyl-1-butanol 7.66
    n-decane 0.43
    butyronitrile 23.14
    3,7-dimethyl-1-octanol 4.7
    1-chlorooctane 1.91
    1-chlorotetradecane 1.1
    n-nonane 0.37
    undecane 0.37
    tert-butylcyclohexane 0.69
    cyclooctane 0.39
    cyclopentanol 12.51
    tetrahydropyran 17.18
    tert-amyl methyl ether 7.57
    2,5,8-trioxanonane 47.84
    1-hexene 1.76
    2-isopropoxyethanol 15.46
    2,2,2-trifluoroethanol 34.14
    methyl butyrate 22.14

    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