1-(1H-Pyrrol-1-yl)propan-1-one

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  • Identifiers

    CAS number
    59303-16-1

    Molecular formula
    C7H9NO

    SMILES
    CCC(=O)N1C=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Roasted 53.61%
    Nutty 49.92%
    Popcorn 40.78%
    Burnt 34.77%
    Caramellic 29.5%
    Hazelnut 29.29%
    Musty 25.84%
    Coffee 24.7%
    Meaty 23.85%
    Cooked 23.66%

     

    Flavor
    Nutty 36.09%
    Musty 27.92%
    Popcorn 27.54%
    Oily 23.25%
    Roast 22.73%
    Bitter 22.4%
    Roasted peanuts 22.25%
    Bread crust 21.91%
    Valerian 21.36%
    Cardboard 21.35%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    5.96 (weak acid)

    Molecular weight
    123.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    202°C

    Flash point

    • 81.97 ˚C est.

  • Synonyms

    • 1-(1H-Pyrrol-1-yl)propan-1-one
    • 59303-16-1
    • DTXSID70468633
    • RefChem:222660
    • DTXCID60419452
    • 1-pyrrol-1-ylpropan-1-one
    • 1-Ethylformylpyrrol
    • N-methylacetylpyrrole
    • SCHEMBL2301974
    • SCHEMBL4376441
    • LPPDMYXDYJNNON-UHFFFAOYSA-N
    • 59303-16-1

  • Applications

    1-(1H-Pyrrol-1-yl)propan-1-one (CAS 59303-16-1) is commonly viewed as a versatile building block in organic synthesis; in the pharmaceutical sector it serves as an intermediate for the preparation of pyrrole-containing compounds and as a building block for drug candidates. It is often used as a synthetic precursor to construct heterocyclic frameworks, enabling access to a range of functional materials. In perfumery, it may be evaluated as a fragrance intermediate or odorant associated with the pyrrolyl moiety. In polymer and dye chemistry, it can function as a precursor for conjugated structures and functional materials. It may also appear in agrochemical or other specialty chemical development programs as a starting material for further functionalization. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 935.77
    methanol 1998.33
    isopropanol 583.66
    water 64.06
    ethyl acetate 447.68
    n-propanol 652.37
    acetone 975.4
    n-butanol 549.98
    acetonitrile 992.53
    DMF 1707.94
    toluene 291.2
    isobutanol 555.69
    1,4-dioxane 789.35
    methyl acetate 535.61
    THF 855.73
    2-butanone 682.17
    n-pentanol 497.08
    sec-butanol 512.97
    n-hexane 73.71
    ethylene glycol 416.71
    NMP 1463.44
    cyclohexane 55.98
    DMSO 1514.79
    n-butyl acetate 298.14
    n-octanol 259.02
    chloroform 2260.11
    n-propyl acetate 377.25
    acetic acid 1041.27
    dichloromethane 2698.08
    cyclohexanone 798.54
    propylene glycol 364.53
    isopropyl acetate 274.25
    DMAc 1271.92
    2-ethoxyethanol 796.84
    isopentanol 459.55
    n-heptane 34.31
    ethyl formate 507.87
    1,2-dichloroethane 1170.78
    n-hexanol 313.12
    2-methoxyethanol 1150.64
    isobutyl acetate 243.16
    tetrachloromethane 341.56
    n-pentyl acetate 289.07
    transcutol 1349.63
    n-heptanol 202.18
    ethylbenzene 198.95
    MIBK 322.15
    2-propoxyethanol 606.67
    tert-butanol 532.12
    MTBE 429.65
    2-butoxyethanol 412.17
    propionic acid 623.81
    o-xylene 219.73
    formic acid 676.63
    diethyl ether 393.78
    m-xylene 204.59
    p-xylene 298.56
    chlorobenzene 638.49
    dimethyl carbonate 277.44
    n-octane 24.46
    formamide 743.94
    cyclopentanone 1018.17
    2-pentanone 487.31
    anisole 462.88
    cyclopentyl methyl ether 398.9
    gamma-butyrolactone 1145.32
    1-methoxy-2-propanol 691.93
    pyridine 883.21
    3-pentanone 411.62
    furfural 1298.04
    n-dodecane 27.39
    diethylene glycol 569.02
    diisopropyl ether 134.44
    tert-amyl alcohol 491.03
    acetylacetone 585.18
    n-hexadecane 30.28
    acetophenone 480.16
    methyl propionate 423.25
    isopentyl acetate 275.71
    trichloroethylene 2097.62
    n-nonanol 200.45
    cyclohexanol 363.78
    benzyl alcohol 455.28
    2-ethylhexanol 189.21
    isooctanol 182.21
    dipropyl ether 190.27
    1,2-dichlorobenzene 620.0
    ethyl lactate 235.81
    propylene carbonate 604.78
    n-methylformamide 966.48
    2-pentanol 325.91
    n-pentane 58.49
    1-propoxy-2-propanol 352.02
    1-methoxy-2-propyl acetate 280.64
    2-(2-methoxypropoxy) propanol 336.99
    mesitylene 140.05
    ε-caprolactone 658.36
    p-cymene 113.38
    epichlorohydrin 1258.85
    1,1,1-trichloroethane 874.33
    2-aminoethanol 611.8
    morpholine-4-carbaldehyde 1133.45
    sulfolane 1430.24
    2,2,4-trimethylpentane 51.85
    2-methyltetrahydrofuran 636.95
    n-hexyl acetate 430.47
    isooctane 33.86
    2-(2-butoxyethoxy)ethanol 469.73
    sec-butyl acetate 242.44
    tert-butyl acetate 301.51
    decalin 55.02
    glycerin 533.36
    diglyme 843.37
    acrylic acid 709.06
    isopropyl myristate 145.99
    n-butyric acid 641.77
    acetyl acetate 325.45
    di(2-ethylhexyl) phthalate 174.9
    ethyl propionate 327.74
    nitromethane 1428.21
    1,2-diethoxyethane 392.69
    benzonitrile 733.9
    trioctyl phosphate 123.77
    1-bromopropane 603.56
    gamma-valerolactone 1213.38
    n-decanol 144.57
    triethyl phosphate 142.86
    4-methyl-2-pentanol 200.19
    propionitrile 693.0
    vinylene carbonate 658.74
    1,1,2-trichlorotrifluoroethane 903.62
    DMS 343.33
    cumene 161.66
    2-octanol 169.07
    2-hexanone 428.6
    octyl acetate 200.73
    limonene 144.51
    1,2-dimethoxyethane 1017.87
    ethyl orthosilicate 137.35
    tributyl phosphate 159.04
    diacetone alcohol 361.4
    N,N-dimethylaniline 344.49
    acrylonitrile 1001.88
    aniline 442.73
    1,3-propanediol 647.03
    bromobenzene 685.1
    dibromomethane 1469.98
    1,1,2,2-tetrachloroethane 1453.23
    2-methyl-cyclohexyl acetate 208.88
    tetrabutyl urea 214.68
    diisobutyl methanol 110.84
    2-phenylethanol 317.17
    styrene 289.69
    dioctyl adipate 209.34
    dimethyl sulfate 512.75
    ethyl butyrate 249.19
    methyl lactate 296.2
    butyl lactate 251.23
    diethyl carbonate 194.78
    propanediol butyl ether 455.26
    triethyl orthoformate 174.02
    p-tert-butyltoluene 102.47
    methyl 4-tert-butylbenzoate 333.52
    morpholine 777.26
    tert-butylamine 376.95
    n-dodecanol 110.05
    dimethoxymethane 707.18
    ethylene carbonate 476.63
    cyrene 362.09
    2-ethoxyethyl acetate 345.44
    2-ethylhexyl acetate 215.11
    1,2,4-trichlorobenzene 696.1
    4-methylpyridine 895.46
    dibutyl ether 249.73
    2,6-dimethyl-4-heptanol 110.84
    DEF 739.44
    dimethyl isosorbide 454.46
    tetrachloroethylene 1019.45
    eugenol 384.53
    triacetin 353.06
    span 80 282.5
    1,4-butanediol 399.89
    1,1-dichloroethane 1058.09
    2-methyl-1-pentanol 440.17
    methyl formate 767.39
    2-methyl-1-butanol 515.88
    n-decane 40.88
    butyronitrile 690.47
    3,7-dimethyl-1-octanol 213.68
    1-chlorooctane 170.89
    1-chlorotetradecane 70.8
    n-nonane 40.4
    undecane 32.34
    tert-butylcyclohexane 59.29
    cyclooctane 22.8
    cyclopentanol 488.09
    tetrahydropyran 497.31
    tert-amyl methyl ether 340.98
    2,5,8-trioxanonane 500.71
    1-hexene 236.83
    2-isopropoxyethanol 485.79
    2,2,2-trifluoroethanol 435.9
    methyl butyrate 488.49

    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