5-Isopentyl-2,3-dimethylpyrazine

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  • Identifiers

    CAS number
    18450-01-6

    Molecular formula
    C11H18N2

    SMILES
    CC1=NC=C(N=C1C)CCC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Earthy 46.35%
    Nutty 44.21%
    Green 43.66%
    Fruity 42.34%
    Burnt 41.22%
    Roasted 40.57%
    Woody 32.93%
    Musty 32.68%
    Cocoa 31.96%
    Hazelnut 30.06%

     

    Flavor
    Earthy 44.11%
    Herbal 41.69%
    Green 40.94%
    Musty 40.85%
    Earth 36.42%
    Pepper 36.41%
    Roasted 32.38%
    Spice 30.76%
    Burnt 30.36%
    Pea 27.89%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    5.63 (weak acid)

    Molecular weight
    178.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    269°C

    Flash point

    • 105.58 ˚C est.

  • Synonyms

    • 5-Isopentyl-2,3-dimethylpyrazine
    • 18450-01-6
    • 2,3-Dimethyl-5-isopentylpyrazine
    • DTXSID40334073
    • Pyrazine, 2,3-dimethyl-5-(3-methylbutyl)
    • RefChem:303584
    • DTXCID50285163
    • OGUJUYCURMHXHG-UHFFFAOYSA-N
    • 2,3-dimethyl-5-(3-methylbutyl)pyrazine
    • Pyrazine, 2,3-dimethyl-5-(3-methylbutyl)-
    • SCHEMBL309324
    • SCHEMBL31120892
    • TAA45001
    • AKOS006290968
    • DB-086156
    • NS00113837
    • 18450-01-6

  • Applications

    5-Isopentyl-2,3-dimethylpyrazine may be employed as an aroma compound in fragrance and flavor applications, contributing roasted, nutty, and cocoa-like notes; in perfumery and cosmetics it may function as a specialty odorant to deepen and stabilize complex scent profiles; in food processing and beverage formulation it may be used as a flavor ingredient to reproduce roasted or savory notes; in industrial manufacturing it may serve as an intermediate for the synthesis of other pyrazine aroma compounds; it may be included in household products and cleaning formulations to impart a distinctive aroma; usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 269.48
    methanol 241.84
    isopropanol 207.24
    water 0.65
    ethyl acetate 401.97
    n-propanol 250.19
    acetone 381.27
    n-butanol 284.28
    acetonitrile 184.72
    DMF 572.31
    toluene 313.67
    isobutanol 238.69
    1,4-dioxane 583.26
    methyl acetate 338.52
    THF 805.15
    2-butanone 377.63
    n-pentanol 208.79
    sec-butanol 227.98
    n-hexane 114.41
    ethylene glycol 48.67
    NMP 550.85
    cyclohexane 149.23
    DMSO 357.65
    n-butyl acetate 652.26
    n-octanol 151.93
    chloroform 1501.15
    n-propyl acetate 244.07
    acetic acid 288.67
    dichloromethane 1099.77
    cyclohexanone 694.96
    propylene glycol 94.06
    isopropyl acetate 317.85
    DMAc 621.37
    2-ethoxyethanol 237.67
    isopentanol 320.8
    n-heptane 62.48
    ethyl formate 257.06
    1,2-dichloroethane 683.99
    n-hexanol 405.16
    2-methoxyethanol 370.67
    isobutyl acetate 231.57
    tetrachloromethane 300.75
    n-pentyl acetate 248.26
    transcutol 990.77
    n-heptanol 170.63
    ethylbenzene 168.21
    MIBK 238.53
    2-propoxyethanol 485.66
    tert-butanol 307.47
    MTBE 475.08
    2-butoxyethanol 273.53
    propionic acid 236.52
    o-xylene 223.94
    formic acid 72.04
    diethyl ether 335.9
    m-xylene 231.78
    p-xylene 264.74
    chlorobenzene 483.11
    dimethyl carbonate 143.37
    n-octane 31.16
    formamide 79.21
    cyclopentanone 688.29
    2-pentanone 309.76
    anisole 243.38
    cyclopentyl methyl ether 437.95
    gamma-butyrolactone 693.52
    1-methoxy-2-propanol 307.18
    pyridine 537.58
    3-pentanone 290.76
    furfural 635.25
    n-dodecane 25.51
    diethylene glycol 282.99
    diisopropyl ether 147.95
    tert-amyl alcohol 315.74
    acetylacetone 384.59
    n-hexadecane 29.7
    acetophenone 242.44
    methyl propionate 287.88
    isopentyl acetate 601.97
    trichloroethylene 1290.62
    n-nonanol 138.28
    cyclohexanol 310.34
    benzyl alcohol 219.77
    2-ethylhexanol 282.41
    isooctanol 145.66
    dipropyl ether 271.82
    1,2-dichlorobenzene 448.93
    ethyl lactate 118.98
    propylene carbonate 493.25
    n-methylformamide 173.6
    2-pentanol 204.26
    n-pentane 72.07
    1-propoxy-2-propanol 405.32
    1-methoxy-2-propyl acetate 467.49
    2-(2-methoxypropoxy) propanol 254.87
    mesitylene 157.46
    ε-caprolactone 563.32
    p-cymene 151.04
    epichlorohydrin 737.8
    1,1,1-trichloroethane 801.6
    2-aminoethanol 111.5
    morpholine-4-carbaldehyde 560.49
    sulfolane 708.08
    2,2,4-trimethylpentane 64.36
    2-methyltetrahydrofuran 625.67
    n-hexyl acetate 340.84
    isooctane 41.1
    2-(2-butoxyethoxy)ethanol 344.48
    sec-butyl acetate 211.94
    tert-butyl acetate 334.03
    decalin 84.3
    glycerin 123.8
    diglyme 551.35
    acrylic acid 197.45
    isopropyl myristate 148.43
    n-butyric acid 457.91
    acetyl acetate 306.11
    di(2-ethylhexyl) phthalate 154.37
    ethyl propionate 210.57
    nitromethane 337.87
    1,2-diethoxyethane 450.48
    benzonitrile 330.19
    trioctyl phosphate 107.72
    1-bromopropane 462.41
    gamma-valerolactone 789.82
    n-decanol 110.08
    triethyl phosphate 149.68
    4-methyl-2-pentanol 169.14
    propionitrile 240.18
    vinylene carbonate 423.38
    1,1,2-trichlorotrifluoroethane 516.66
    DMS 275.96
    cumene 137.98
    2-octanol 118.11
    2-hexanone 257.79
    octyl acetate 182.6
    limonene 224.91
    1,2-dimethoxyethane 442.13
    ethyl orthosilicate 161.38
    tributyl phosphate 150.31
    diacetone alcohol 284.22
    N,N-dimethylaniline 200.52
    acrylonitrile 246.28
    aniline 304.2
    1,3-propanediol 192.59
    bromobenzene 555.14
    dibromomethane 797.03
    1,1,2,2-tetrachloroethane 1208.59
    2-methyl-cyclohexyl acetate 279.3
    tetrabutyl urea 170.27
    diisobutyl methanol 158.9
    2-phenylethanol 300.95
    styrene 201.54
    dioctyl adipate 189.97
    dimethyl sulfate 218.69
    ethyl butyrate 301.91
    methyl lactate 152.23
    butyl lactate 213.4
    diethyl carbonate 206.24
    propanediol butyl ether 223.49
    triethyl orthoformate 244.36
    p-tert-butyltoluene 151.39
    methyl 4-tert-butylbenzoate 231.48
    morpholine 579.01
    tert-butylamine 243.59
    n-dodecanol 92.77
    dimethoxymethane 315.26
    ethylene carbonate 389.6
    cyrene 217.34
    2-ethoxyethyl acetate 327.05
    2-ethylhexyl acetate 487.28
    1,2,4-trichlorobenzene 490.01
    4-methylpyridine 593.32
    dibutyl ether 238.52
    2,6-dimethyl-4-heptanol 158.9
    DEF 396.31
    dimethyl isosorbide 458.89
    tetrachloroethylene 776.26
    eugenol 238.12
    triacetin 259.55
    span 80 241.51
    1,4-butanediol 95.7
    1,1-dichloroethane 722.34
    2-methyl-1-pentanol 254.99
    methyl formate 177.76
    2-methyl-1-butanol 294.05
    n-decane 40.71
    butyronitrile 293.34
    3,7-dimethyl-1-octanol 190.4
    1-chlorooctane 151.27
    1-chlorotetradecane 67.13
    n-nonane 39.93
    undecane 31.41
    tert-butylcyclohexane 80.24
    cyclooctane 54.75
    cyclopentanol 273.45
    tetrahydropyran 599.68
    tert-amyl methyl ether 357.93
    2,5,8-trioxanonane 360.93
    1-hexene 255.39
    2-isopropoxyethanol 205.02
    2,2,2-trifluoroethanol 122.23
    methyl butyrate 300.2

    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