1-Phenyl-3-propyl-pyrazole

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  • Identifiers

    CAS number
    65504-93-0

    Molecular formula
    C12H14N2

    SMILES
    CCCC1=NN(C=C1)C2=CC=CC=C2

  • Odor profile

    Fragrance
    Roasted 57.86%
    Earthy 42.49%
    Nutty 42.09%
    Burnt 40.51%
    Animal 39.36%
    Fruity 33.32%
    Musty 31.81%
    Hazelnut 31.01%
    Coffee 29.93%
    Meaty 28.47%

     

    Flavor
    Green 61.82%
    Earthy 42.69%
    Nutty 38.93%
    Vegetable 35.63%
    Roasted 35.33%
    Musty 34.63%
    Herbal 33.89%
    Pepper 32.51%
    Fruity 27.6%
    Coffee 27.26%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    4.74 (weak acid)

    Molecular weight
    186.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    301°C

    Flash point

    • 131.74 ˚C est.

    Solubility expt.

    • Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 1-Phenyl-3-propyl-pyrazole
    • 65504-93-0
    • 1-Phenyl-3(or 5)-propylpyrazole
    • 1-phenyl-3-propylpyrazole
    • 91688-39-0
    • Pyrazole, 1-phenyl-3-propyl-
    • FEMA No. 3727, 3-propyl-
    • 1H-Pyrazole, 1-phenyl-3-propyl-
    • UNII-5647U70O2D
    • 5647U70O2D
    • DTXSID40238668
    • 1H-Pyrazole, 1-phenyl-3(or 5)-propyl-
    • 1-phenyl-3-propyl-1H-Pyrazole
    • pyrazole,1-phenyl-3-propyl-
    • 1-PHENYL-3 OR 5-PROPYLPYRAZOLE
    • 1-Phenyl-3(or5)-propylpyrazole
    • DTXCID90161159
    • ZHVUSSKUCZSPFQ-UHFFFAOYSA-N
    • AKOS015356276
    • NS00127207
    • A11593
    • Q27261367

  • Applications

    1-Phenyl-3-propyl-pyrazole (CAS 65504-93-0) is primarily used as an organic synthesis intermediate and building block in industrial chemical manufacturing. It is commonly evaluated as a synthetic intermediate and scaffold in pharmaceutical/medicinal chemistry, and may serve as a starting point for bioactive pyrazole derivatives in agrochemical research. The compound is also explored as a fragrance/odorant intermediate in perfumery and flavor development, and may be considered as a precursor for cosmetic ingredients in cosmetics/personal care.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 314.29
    methanol 300.3
    isopropanol 184.56
    water 0.23
    ethyl acetate 493.42
    n-propanol 248.25
    acetone 957.93
    n-butanol 277.83
    acetonitrile 408.23
    DMF 1003.59
    toluene 358.03
    isobutanol 207.31
    1,4-dioxane 868.75
    methyl acetate 404.19
    THF 1166.79
    2-butanone 552.6
    n-pentanol 236.78
    sec-butanol 185.04
    n-hexane 81.38
    ethylene glycol 75.03
    NMP 726.13
    cyclohexane 156.15
    DMSO 922.86
    n-butyl acetate 486.58
    n-octanol 145.52
    chloroform 2104.96
    n-propyl acetate 309.75
    acetic acid 377.18
    dichloromethane 2184.76
    cyclohexanone 918.26
    propylene glycol 104.64
    isopropyl acetate 294.69
    DMAc 737.31
    2-ethoxyethanol 292.18
    isopentanol 273.79
    n-heptane 47.29
    ethyl formate 329.89
    1,2-dichloroethane 1433.33
    n-hexanol 289.76
    2-methoxyethanol 445.85
    isobutyl acetate 254.93
    tetrachloromethane 209.11
    n-pentyl acetate 223.08
    transcutol 1485.54
    n-heptanol 118.28
    ethylbenzene 210.24
    MIBK 283.11
    2-propoxyethanol 424.34
    tert-butanol 216.22
    MTBE 296.02
    2-butoxyethanol 206.52
    propionic acid 233.49
    o-xylene 177.82
    formic acid 88.14
    diethyl ether 480.58
    m-xylene 194.34
    p-xylene 263.77
    chlorobenzene 695.23
    dimethyl carbonate 251.92
    n-octane 24.44
    formamide 150.27
    cyclopentanone 1026.92
    2-pentanone 482.4
    anisole 396.32
    cyclopentyl methyl ether 483.02
    gamma-butyrolactone 948.07
    1-methoxy-2-propanol 333.75
    pyridine 902.35
    3-pentanone 409.39
    furfural 774.5
    n-dodecane 25.96
    diethylene glycol 292.79
    diisopropyl ether 137.04
    tert-amyl alcohol 197.01
    acetylacetone 613.55
    n-hexadecane 30.24
    acetophenone 354.84
    methyl propionate 383.35
    isopentyl acetate 417.29
    trichloroethylene 2348.8
    n-nonanol 133.15
    cyclohexanol 294.0
    benzyl alcohol 287.32
    2-ethylhexanol 194.56
    isooctanol 104.61
    dipropyl ether 270.15
    1,2-dichlorobenzene 555.95
    ethyl lactate 141.99
    propylene carbonate 577.59
    n-methylformamide 282.03
    2-pentanol 170.88
    n-pentane 55.0
    1-propoxy-2-propanol 283.82
    1-methoxy-2-propyl acetate 357.83
    2-(2-methoxypropoxy) propanol 280.84
    mesitylene 127.63
    ε-caprolactone 589.49
    p-cymene 112.7
    epichlorohydrin 1190.71
    1,1,1-trichloroethane 868.97
    2-aminoethanol 135.71
    morpholine-4-carbaldehyde 633.11
    sulfolane 930.71
    2,2,4-trimethylpentane 38.09
    2-methyltetrahydrofuran 655.2
    n-hexyl acetate 356.66
    isooctane 29.83
    2-(2-butoxyethoxy)ethanol 387.91
    sec-butyl acetate 214.51
    tert-butyl acetate 285.57
    decalin 80.15
    glycerin 148.06
    diglyme 723.93
    acrylic acid 250.59
    isopropyl myristate 151.76
    n-butyric acid 400.64
    acetyl acetate 358.89
    di(2-ethylhexyl) phthalate 146.94
    ethyl propionate 274.72
    nitromethane 636.43
    1,2-diethoxyethane 537.23
    benzonitrile 454.26
    trioctyl phosphate 98.44
    1-bromopropane 643.98
    gamma-valerolactone 901.93
    n-decanol 105.22
    triethyl phosphate 141.45
    4-methyl-2-pentanol 124.56
    propionitrile 320.73
    vinylene carbonate 525.65
    1,1,2-trichlorotrifluoroethane 584.22
    DMS 336.86
    cumene 135.37
    2-octanol 86.76
    2-hexanone 361.71
    octyl acetate 186.66
    limonene 167.47
    1,2-dimethoxyethane 663.78
    ethyl orthosilicate 133.33
    tributyl phosphate 141.91
    diacetone alcohol 263.78
    N,N-dimethylaniline 246.1
    acrylonitrile 383.93
    aniline 355.99
    1,3-propanediol 208.19
    bromobenzene 838.96
    dibromomethane 1345.15
    1,1,2,2-tetrachloroethane 1698.28
    2-methyl-cyclohexyl acetate 240.72
    tetrabutyl urea 178.8
    diisobutyl methanol 113.72
    2-phenylethanol 281.27
    styrene 337.19
    dioctyl adipate 215.56
    dimethyl sulfate 340.35
    ethyl butyrate 307.72
    methyl lactate 169.68
    butyl lactate 173.45
    diethyl carbonate 232.11
    propanediol butyl ether 221.77
    triethyl orthoformate 196.55
    p-tert-butyltoluene 103.21
    methyl 4-tert-butylbenzoate 222.81
    morpholine 770.7
    tert-butylamine 164.59
    n-dodecanol 88.74
    dimethoxymethane 604.46
    ethylene carbonate 455.09
    cyrene 240.73
    2-ethoxyethyl acetate 323.83
    2-ethylhexyl acetate 323.52
    1,2,4-trichlorobenzene 609.07
    4-methylpyridine 789.04
    dibutyl ether 287.67
    2,6-dimethyl-4-heptanol 113.72
    DEF 505.56
    dimethyl isosorbide 420.73
    tetrachloroethylene 987.71
    eugenol 245.43
    triacetin 281.93
    span 80 222.63
    1,4-butanediol 114.75
    1,1-dichloroethane 1041.27
    2-methyl-1-pentanol 247.53
    methyl formate 300.09
    2-methyl-1-butanol 243.3
    n-decane 38.22
    butyronitrile 405.96
    3,7-dimethyl-1-octanol 158.42
    1-chlorooctane 162.79
    1-chlorotetradecane 76.76
    n-nonane 36.62
    undecane 30.64
    tert-butylcyclohexane 61.93
    cyclooctane 46.24
    cyclopentanol 269.3
    tetrahydropyran 829.11
    tert-amyl methyl ether 214.16
    2,5,8-trioxanonane 502.73
    1-hexene 266.22
    2-isopropoxyethanol 212.5
    2,2,2-trifluoroethanol 133.93
    methyl butyrate 392.7

    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