3-Methylpyrazole

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    1453-58-3

    Molecular formula
    C4H6N2

    SMILES
    CC1=CC=NN1

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Nutty 85.8%
    Roasted 82.25%
    Cocoa 66.0%
    Hazelnut 63.42%
    Coffee 61.79%
    Musty 57.86%
    Meaty 52.03%
    Burnt 51.8%
    Potato 51.55%
    Earthy 51.51%

     

    Flavor
    Nutty 67.96%
    Cocoa 60.3%
    Roasted 53.47%
    Coffee 48.67%
    Peanut 46.44%
    Musty 40.01%
    Hazelnut 38.24%
    Green 37.33%
    Woody 36.85%
    Chocolate 36.49%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    5.93 (weak acid)

    Molecular weight
    82.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    225°C

    Flash point

    • 87.77 ˚C est.

  • Synonyms

    • 3-Methylpyrazole
    • 5-methyl-1H-pyrazole
    • 1453-58-3
    • 3-Methyl-1H-pyrazole
    • 88054-14-2
    • 1H-Pyrazole,5-methyl-
    • 1H-Pyrazole, 3-methyl-
    • 5-Methylpyrazole
    • 3(5)-Methylpyrazole
    • Pyrazole, 5-methyl-
    • PYRAZOLE, 3-METHYL-
    • 1H-Pyrazole, 5-methyl-
    • methylpyrazole
    • W7KU1RRO6U
    • EINECS 215-925-7
    • MFCD00005240
    • MFCD08685900
    • BRN 0001454
    • CHEMBL3275944
    • DTXSID3073260
    • EC 215-925-7
    • 5-23-05-00004 (Beilstein Handbook Reference)
    • UNII-W7KU1RRO6U
    • 3Methylpyrazole
    • 5Methylpyrazole
    • 3Methyl1Hpyrazole
    • 3-methyl-pyrazole
    • 3-Methyl pyrazole
    • Pyrazole, 5methyl
    • Pyrazole, 3(or 5)-methyl- (6CI,7CI); Pyrazole, 3-methyl- (8CI); 3-Methyl-1H-pyrazole; 3-Methylpyrazole; 5-Methylpyrazole
    • 3(5)Methylpyrazole
    • 1HPyrazole, 3methyl
    • 3-methyl-1-H-pyrazole
    • 3-Methyl-1,2-diazole
    • 3-Methylpyrazole, 97%
    • pyrazole, 3(5)-methyl-
    • 3-methyl-1(2)H-pyrazole
    • Pyrazole, 3(or 5)-methyl-
    • DTXCID0034726
    • 5-Methyl-1H-pyrazole, AldrichCPR
    • ALBB-006081
    • BCP23867
    • CS-B0947
    • STR06996
    • BDBM50497139
    • s5146
    • STK263690
    • AKOS000265788
    • AKOS000311487
    • AC-2646
    • CCG-266014
    • FD18008
    • FM11798
    • HY-66054
    • DB-028555
    • M0564
    • NS00001409
    • EN300-44939
    • 3-Methylpyrazole, analytical reference material
    • Q27292441
    • F9995-1460
    • Z450469310
    • 215-925-7

  • Applications

    3-Methylpyrazole (CAS 1453-58-3) may be used as a building block for pyrazole-based compounds in pharmaceutical and agrochemical research; it may serve as a solvent or reaction medium in organic synthesis; it can function as a ligand or precursor in metal-catalysis and coordination chemistry; it is investigated as a precursor for materials and coatings in polymer and materials science; and it may serve as a processing intermediate or formulation component in specialty applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 220.79
    methanol 385.47
    isopropanol 131.61
    water 237.38
    ethyl acetate 55.58
    n-propanol 141.19
    acetone 159.76
    n-butanol 106.41
    acetonitrile 118.92
    DMF 470.23
    toluene 17.69
    isobutanol 104.09
    1,4-dioxane 95.86
    methyl acetate 92.4
    THF 124.61
    2-butanone 101.1
    n-pentanol 81.47
    sec-butanol 97.74
    n-hexane 3.66
    ethylene glycol 158.66
    NMP 267.9
    cyclohexane 2.6
    DMSO 189.07
    n-butyl acetate 26.15
    n-octanol 28.81
    chloroform 134.08
    n-propyl acetate 26.77
    acetic acid 225.91
    dichloromethane 94.21
    cyclohexanone 76.44
    propylene glycol 174.45
    isopropyl acetate 28.93
    DMAc 424.53
    2-ethoxyethanol 140.99
    isopentanol 80.35
    n-heptane 3.74
    ethyl formate 59.78
    1,2-dichloroethane 41.0
    n-hexanol 53.31
    2-methoxyethanol 253.86
    isobutyl acetate 20.81
    tetrachloromethane 28.05
    n-pentyl acetate 26.66
    transcutol 211.54
    n-heptanol 35.68
    ethylbenzene 8.24
    MIBK 33.71
    2-propoxyethanol 109.01
    tert-butanol 103.87
    MTBE 47.4
    2-butoxyethanol 78.94
    propionic acid 139.59
    o-xylene 16.38
    formic acid 261.51
    diethyl ether 41.24
    m-xylene 15.22
    p-xylene 14.69
    chlorobenzene 28.77
    dimethyl carbonate 50.87
    n-octane 1.74
    formamide 264.43
    cyclopentanone 119.56
    2-pentanone 62.32
    anisole 36.81
    cyclopentyl methyl ether 52.64
    gamma-butyrolactone 124.18
    1-methoxy-2-propanol 175.39
    pyridine 83.02
    3-pentanone 51.35
    furfural 137.44
    n-dodecane 1.56
    diethylene glycol 122.2
    diisopropyl ether 10.03
    tert-amyl alcohol 84.28
    acetylacetone 58.99
    n-hexadecane 1.61
    acetophenone 40.18
    methyl propionate 73.71
    isopentyl acetate 23.83
    trichloroethylene 99.15
    n-nonanol 26.49
    cyclohexanol 49.2
    benzyl alcohol 55.14
    2-ethylhexanol 25.75
    isooctanol 26.45
    dipropyl ether 20.31
    1,2-dichlorobenzene 26.23
    ethyl lactate 32.4
    propylene carbonate 61.14
    n-methylformamide 254.1
    2-pentanol 57.26
    n-pentane 4.67
    1-propoxy-2-propanol 71.94
    1-methoxy-2-propyl acetate 38.61
    2-(2-methoxypropoxy) propanol 59.86
    mesitylene 8.33
    ε-caprolactone 64.29
    p-cymene 8.85
    epichlorohydrin 105.33
    1,1,1-trichloroethane 50.55
    2-aminoethanol 234.38
    morpholine-4-carbaldehyde 202.7
    sulfolane 123.32
    2,2,4-trimethylpentane 3.58
    2-methyltetrahydrofuran 79.77
    n-hexyl acetate 33.76
    isooctane 2.04
    2-(2-butoxyethoxy)ethanol 78.86
    sec-butyl acetate 17.99
    tert-butyl acetate 26.27
    decalin 2.45
    glycerin 224.55
    diglyme 120.66
    acrylic acid 148.37
    isopropyl myristate 12.19
    n-butyric acid 109.38
    acetyl acetate 32.2
    di(2-ethylhexyl) phthalate 20.52
    ethyl propionate 25.76
    nitromethane 265.03
    1,2-diethoxyethane 43.28
    benzonitrile 42.97
    trioctyl phosphate 13.56
    1-bromopropane 25.02
    gamma-valerolactone 156.21
    n-decanol 19.38
    triethyl phosphate 13.94
    4-methyl-2-pentanol 32.18
    propionitrile 76.07
    vinylene carbonate 62.59
    1,1,2-trichlorotrifluoroethane 149.34
    DMS 29.34
    cumene 8.37
    2-octanol 20.14
    2-hexanone 36.96
    octyl acetate 19.38
    limonene 12.64
    1,2-dimethoxyethane 111.18
    ethyl orthosilicate 14.18
    tributyl phosphate 15.0
    diacetone alcohol 60.6
    N,N-dimethylaniline 33.51
    acrylonitrile 104.82
    aniline 59.25
    1,3-propanediol 168.67
    bromobenzene 19.93
    dibromomethane 48.17
    1,1,2,2-tetrachloroethane 81.59
    2-methyl-cyclohexyl acetate 19.34
    tetrabutyl urea 22.68
    diisobutyl methanol 13.1
    2-phenylethanol 40.73
    styrene 10.92
    dioctyl adipate 19.35
    dimethyl sulfate 85.05
    ethyl butyrate 20.7
    methyl lactate 78.25
    butyl lactate 32.93
    diethyl carbonate 14.96
    propanediol butyl ether 81.2
    triethyl orthoformate 18.37
    p-tert-butyltoluene 8.49
    methyl 4-tert-butylbenzoate 39.07
    morpholine 141.76
    tert-butylamine 57.97
    n-dodecanol 13.97
    dimethoxymethane 126.07
    ethylene carbonate 47.1
    cyrene 60.93
    2-ethoxyethyl acetate 40.18
    2-ethylhexyl acetate 18.77
    1,2,4-trichlorobenzene 38.14
    4-methylpyridine 83.19
    dibutyl ether 17.97
    2,6-dimethyl-4-heptanol 13.1
    DEF 98.96
    dimethyl isosorbide 61.74
    tetrachloroethylene 62.63
    eugenol 47.85
    triacetin 39.08
    span 80 52.68
    1,4-butanediol 98.5
    1,1-dichloroethane 62.56
    2-methyl-1-pentanol 63.21
    methyl formate 143.04
    2-methyl-1-butanol 86.7
    n-decane 2.47
    butyronitrile 65.99
    3,7-dimethyl-1-octanol 26.43
    1-chlorooctane 9.25
    1-chlorotetradecane 4.05
    n-nonane 2.27
    undecane 1.91
    tert-butylcyclohexane 3.1
    cyclooctane 1.1
    cyclopentanol 79.44
    tetrahydropyran 57.87
    tert-amyl methyl ether 38.43
    2,5,8-trioxanonane 89.0
    1-hexene 13.25
    2-isopropoxyethanol 82.68
    2,2,2-trifluoroethanol 131.73
    methyl butyrate 35.26

    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

Botanical

Name CAS Botanical Proportion
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.01%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.01%