3,4,5-Trimethylpyrazole

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  • Identifiers

    CAS number
    5519-42-6

    Molecular formula
    C6H10N2

    SMILES
    CC1=C(NN=C1C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 71.73%
    Roasted 69.15%
    Burnt 60.14%
    Earthy 57.61%
    Cocoa 57.49%
    Musty 56.52%
    Coffee 53.83%
    Hazelnut 53.0%
    Chocolate 47.54%
    Potato 42.0%

     

    Flavor
    Nutty 66.4%
    Cocoa 61.15%
    Roasted 54.49%
    Musty 54.23%
    Coffee 52.28%
    Hazelnut 47.59%
    Burnt 44.82%
    Potato 44.28%
    Roast 43.97%
    Earthy 42.01%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    6.14 (neutral)

    Molecular weight
    110.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    201°C

    Flash point

    • 96.24 ˚C est.

  • Synonyms

    • 5519-42-6
    • 3,4,5-Trimethylpyrazole
    • 1H-Pyrazole, 3,4,5-trimethyl-
    • UNII-U620SU1FNR
    • U620SU1FNR
    • DTXSID70203687
    • RefChem:90949
    • DTXCID00126178
    • HUVAAOZUPLEYBH-UHFFFAOYSA-N
    • 3,4,5-Trimethyl-1H-pyrazole
    • MFCD00040246
    • CHEMBL4514142
    • SCHEMBL12415
    • SCHEMBL293242
    • SCHEMBL392040
    • pyrazole, 3,4,5-trimethyl-
    • F3379-0319
    • SCHEMBL2643998
    • 3,4,5-Trimethyl-1H-pyrazole #
    • ALBB-004482
    • BDBM50591486
    • SBB047376
    • STK396608
    • AKOS000276353
    • NCGC00341494-01
    • LS-01689
    • SY173857
    • 3,4,5-Trimethyl-1H-pyrazole, AldrichCPR
    • DB-081744
    • ST45053236
    • EN300-53144
    • E85593
    • AB01333398-02
    • Q27290730
    • Z50145985
    • 5519-42-6

  • Applications

    3,4,5-Trimethylpyrazole (CAS 5519-42-6) is primarily used as an intermediate in the synthesis of other pyrazole derivatives; in synthetic chemistry, it is viewed as a building block for pharmaceutical and agrochemical active ingredients; it also serves as a precursor for polymer and materials development, including pyrazole-containing monomers and crosslinkers used in coatings and specialty formulations; in research and development, it is used as a reagent or solvent component in organic reactions and can function as a precursor for metal-ligand constructs in catalysis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 504.13
    methanol 826.92
    isopropanol 380.76
    water 77.84
    ethyl acetate 129.29
    n-propanol 408.01
    acetone 197.24
    n-butanol 380.84
    acetonitrile 147.08
    DMF 341.58
    toluene 86.42
    isobutanol 361.84
    1,4-dioxane 276.66
    methyl acetate 154.6
    THF 371.15
    2-butanone 207.35
    n-pentanol 281.11
    sec-butanol 363.76
    n-hexane 64.78
    ethylene glycol 137.04
    NMP 261.9
    cyclohexane 33.29
    DMSO 216.7
    n-butyl acetate 85.72
    n-octanol 88.45
    chloroform 495.45
    n-propyl acetate 78.74
    acetic acid 216.16
    dichloromethane 409.12
    cyclohexanone 200.94
    propylene glycol 158.66
    isopropyl acetate 96.38
    DMAc 326.92
    2-ethoxyethanol 299.09
    isopentanol 329.85
    n-heptane 29.26
    ethyl formate 134.49
    1,2-dichloroethane 212.7
    n-hexanol 178.96
    2-methoxyethanol 435.61
    isobutyl acetate 67.22
    tetrachloromethane 172.42
    n-pentyl acetate 85.71
    transcutol 383.0
    n-heptanol 114.63
    ethylbenzene 64.52
    MIBK 125.81
    2-propoxyethanol 240.72
    tert-butanol 340.66
    MTBE 257.15
    2-butoxyethanol 174.95
    propionic acid 183.6
    o-xylene 81.19
    formic acid 230.36
    diethyl ether 232.46
    m-xylene 70.16
    p-xylene 99.16
    chlorobenzene 122.04
    dimethyl carbonate 62.08
    n-octane 15.15
    formamide 298.3
    cyclopentanone 238.64
    2-pentanone 165.11
    anisole 133.67
    cyclopentyl methyl ether 187.77
    gamma-butyrolactone 232.06
    1-methoxy-2-propanol 296.05
    pyridine 174.94
    3-pentanone 133.11
    furfural 238.15
    n-dodecane 10.15
    diethylene glycol 179.51
    diisopropyl ether 86.13
    tert-amyl alcohol 339.47
    acetylacetone 128.1
    n-hexadecane 10.91
    acetophenone 105.14
    methyl propionate 118.84
    isopentyl acetate 97.66
    trichloroethylene 314.49
    n-nonanol 84.56
    cyclohexanol 180.05
    benzyl alcohol 132.38
    2-ethylhexanol 99.32
    isooctanol 98.86
    dipropyl ether 95.93
    1,2-dichlorobenzene 120.66
    ethyl lactate 52.25
    propylene carbonate 122.85
    n-methylformamide 236.96
    2-pentanol 248.82
    n-pentane 66.13
    1-propoxy-2-propanol 149.09
    1-methoxy-2-propyl acetate 96.56
    2-(2-methoxypropoxy) propanol 121.48
    mesitylene 47.51
    ε-caprolactone 160.21
    p-cymene 43.55
    epichlorohydrin 304.14
    1,1,1-trichloroethane 234.26
    2-aminoethanol 287.41
    morpholine-4-carbaldehyde 265.65
    sulfolane 226.82
    2,2,4-trimethylpentane 39.97
    2-methyltetrahydrofuran 292.76
    n-hexyl acetate 107.19
    isooctane 24.35
    2-(2-butoxyethoxy)ethanol 165.77
    sec-butyl acetate 66.64
    tert-butyl acetate 114.61
    decalin 28.28
    glycerin 185.73
    diglyme 268.92
    acrylic acid 149.19
    isopropyl myristate 51.51
    n-butyric acid 220.59
    acetyl acetate 78.19
    di(2-ethylhexyl) phthalate 57.48
    ethyl propionate 74.55
    nitromethane 230.05
    1,2-diethoxyethane 160.69
    benzonitrile 110.99
    trioctyl phosphate 38.94
    1-bromopropane 183.76
    gamma-valerolactone 279.95
    n-decanol 60.78
    triethyl phosphate 48.91
    4-methyl-2-pentanol 145.55
    propionitrile 160.91
    vinylene carbonate 118.57
    1,1,2-trichlorotrifluoroethane 211.87
    DMS 81.62
    cumene 59.96
    2-octanol 79.98
    2-hexanone 119.45
    octyl acetate 61.34
    limonene 56.02
    1,2-dimethoxyethane 328.34
    ethyl orthosilicate 53.89
    tributyl phosphate 47.93
    diacetone alcohol 143.88
    N,N-dimethylaniline 119.86
    acrylonitrile 149.36
    aniline 147.59
    1,3-propanediol 325.71
    bromobenzene 105.72
    dibromomethane 278.73
    1,1,2,2-tetrachloroethane 272.22
    2-methyl-cyclohexyl acetate 75.86
    tetrabutyl urea 59.11
    diisobutyl methanol 58.6
    2-phenylethanol 112.52
    styrene 73.92
    dioctyl adipate 60.32
    dimethyl sulfate 94.52
    ethyl butyrate 72.01
    methyl lactate 81.93
    butyl lactate 71.53
    diethyl carbonate 50.99
    propanediol butyl ether 120.99
    triethyl orthoformate 64.56
    p-tert-butyltoluene 42.72
    methyl 4-tert-butylbenzoate 109.71
    morpholine 300.52
    tert-butylamine 275.32
    n-dodecanol 45.36
    dimethoxymethane 237.59
    ethylene carbonate 98.46
    cyrene 116.08
    2-ethoxyethyl acetate 115.27
    2-ethylhexyl acetate 77.64
    1,2,4-trichlorobenzene 133.94
    4-methylpyridine 197.89
    dibutyl ether 92.13
    2,6-dimethyl-4-heptanol 58.6
    DEF 167.97
    dimethyl isosorbide 174.88
    tetrachloroethylene 232.95
    eugenol 116.54
    triacetin 85.62
    span 80 99.35
    1,4-butanediol 161.97
    1,1-dichloroethane 251.08
    2-methyl-1-pentanol 269.98
    methyl formate 157.72
    2-methyl-1-butanol 348.56
    n-decane 17.59
    butyronitrile 186.18
    3,7-dimethyl-1-octanol 94.16
    1-chlorooctane 52.06
    1-chlorotetradecane 23.02
    n-nonane 16.77
    undecane 12.68
    tert-butylcyclohexane 35.24
    cyclooctane 14.97
    cyclopentanol 220.75
    tetrahydropyran 228.67
    tert-amyl methyl ether 205.62
    2,5,8-trioxanonane 183.8
    1-hexene 139.31
    2-isopropoxyethanol 206.39
    2,2,2-trifluoroethanol 134.54
    methyl butyrate 103.28

    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