N-Acetylpyrrole

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  • Identifiers

    CAS number
    609-41-6

    Molecular formula
    C6H7NO

    SMILES
    CC(=O)N1C=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Nutty 62.14%
    Roasted 53.65%
    Burnt 46.55%
    Popcorn 43.61%
    Musty 33.79%
    Coffee 32.05%
    Almond 31.89%
    Hazelnut 31.76%
    Sweet 31.03%
    Caramellic 30.41%

     

    Flavor
    Nutty 50.58%
    Sweet 46.25%
    Almond 34.09%
    Popcorn 32.81%
    Musty 32.39%
    Woody 30.59%
    Hawthorn 30.51%
    Tobacco 30.23%
    Phenolic 29.34%
    Bitter 29.07%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    5.51 (weak acid)

    Molecular weight
    109.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    190°C

    Flash point

    • 78.96 ˚C est.

  • Synonyms

    • N-Acetylpyrrole
    • 609-41-6
    • DTXSID00334796
    • RefChem:1091537
    • DTXCID50285885
    • 1-(1H-Pyrrol-1-yl)ethan-1-one
    • Pyrrole, 1-acetyl
    • 1-Pyrrol-1-yl-ethanone
    • SCHEMBL150348
    • SCHEMBL5268441
    • SCHEMBL5274821
    • SCHEMBL21546027
    • OMYOJDLCFAUIHN-UHFFFAOYSA-N
    • InChI=1/C6H7NO/c1-6(8)7-4-2-3-5-7/h2-5H,1H
    • 609-41-6

  • Applications

    N-Acetylpyrrole (CAS 609-41-6) is mainly used as an organic synthesis intermediate and as a protecting group for the pyrrole nitrogen in complex multi-step syntheses. It serves as a precursor to N-acylated pyrrole derivatives, which are used as building blocks in the synthesis of pharmaceutical and agrochemical compounds. Additionally, the compound is regarded as a precursor for specialty pyrrole-containing materials in polymers and related industries, and is utilized as a research reagent in heterocyclic chemistry. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 341.01
    methanol 565.48
    isopropanol 228.49
    water 81.89
    ethyl acetate 138.1
    n-propanol 249.29
    acetone 264.01
    n-butanol 198.98
    acetonitrile 281.79
    DMF 587.49
    toluene 103.52
    isobutanol 195.35
    1,4-dioxane 284.07
    methyl acetate 186.63
    THF 316.85
    2-butanone 200.27
    n-pentanol 142.81
    sec-butanol 195.6
    n-hexane 20.77
    ethylene glycol 165.89
    NMP 583.75
    cyclohexane 19.4
    DMSO 421.99
    n-butyl acetate 49.41
    n-octanol 47.26
    chloroform 518.18
    n-propyl acetate 54.94
    acetic acid 358.44
    dichloromethane 553.56
    cyclohexanone 211.77
    propylene glycol 133.05
    isopropyl acetate 69.48
    DMAc 535.02
    2-ethoxyethanol 219.56
    isopentanol 155.64
    n-heptane 10.41
    ethyl formate 120.49
    1,2-dichloroethane 225.74
    n-hexanol 79.6
    2-methoxyethanol 409.82
    isobutyl acetate 38.82
    tetrachloromethane 70.8
    n-pentyl acetate 48.04
    transcutol 451.77
    n-heptanol 39.18
    ethylbenzene 36.92
    MIBK 74.54
    2-propoxyethanol 159.54
    tert-butanol 201.53
    MTBE 128.85
    2-butoxyethanol 87.59
    propionic acid 206.14
    o-xylene 62.67
    formic acid 342.37
    diethyl ether 162.58
    m-xylene 60.66
    p-xylene 55.07
    chlorobenzene 135.07
    dimethyl carbonate 70.68
    n-octane 4.57
    formamide 372.95
    cyclopentanone 269.43
    2-pentanone 132.92
    anisole 101.59
    cyclopentyl methyl ether 147.62
    gamma-butyrolactone 307.37
    1-methoxy-2-propanol 247.28
    pyridine 277.96
    3-pentanone 116.95
    furfural 345.11
    n-dodecane 4.74
    diethylene glycol 172.92
    diisopropyl ether 34.37
    tert-amyl alcohol 171.77
    acetylacetone 136.61
    n-hexadecane 5.21
    acetophenone 88.43
    methyl propionate 143.39
    isopentyl acetate 48.1
    trichloroethylene 397.88
    n-nonanol 42.4
    cyclohexanol 139.78
    benzyl alcohol 103.37
    2-ethylhexanol 42.61
    isooctanol 33.7
    dipropyl ether 46.4
    1,2-dichlorobenzene 109.23
    ethyl lactate 46.38
    propylene carbonate 130.93
    n-methylformamide 312.43
    2-pentanol 118.49
    n-pentane 22.81
    1-propoxy-2-propanol 92.74
    1-methoxy-2-propyl acetate 68.53
    2-(2-methoxypropoxy) propanol 101.36
    mesitylene 32.53
    ε-caprolactone 170.43
    p-cymene 23.14
    epichlorohydrin 330.21
    1,1,1-trichloroethane 191.7
    2-aminoethanol 246.4
    morpholine-4-carbaldehyde 402.67
    sulfolane 327.04
    2,2,4-trimethylpentane 12.77
    2-methyltetrahydrofuran 265.23
    n-hexyl acetate 74.51
    isooctane 6.6
    2-(2-butoxyethoxy)ethanol 132.93
    sec-butyl acetate 42.78
    tert-butyl acetate 67.25
    decalin 12.06
    glycerin 198.77
    diglyme 219.85
    acrylic acid 207.4
    isopropyl myristate 30.09
    n-butyric acid 177.8
    acetyl acetate 82.37
    di(2-ethylhexyl) phthalate 40.83
    ethyl propionate 58.95
    nitromethane 477.37
    1,2-diethoxyethane 97.05
    benzonitrile 127.31
    trioctyl phosphate 25.34
    1-bromopropane 148.4
    gamma-valerolactone 335.52
    n-decanol 31.0
    triethyl phosphate 33.38
    4-methyl-2-pentanol 58.12
    propionitrile 189.06
    vinylene carbonate 147.79
    1,1,2-trichlorotrifluoroethane 234.28
    DMS 74.37
    cumene 29.09
    2-octanol 29.56
    2-hexanone 73.79
    octyl acetate 40.13
    limonene 33.62
    1,2-dimethoxyethane 229.7
    ethyl orthosilicate 32.52
    tributyl phosphate 34.1
    diacetone alcohol 100.84
    N,N-dimethylaniline 78.46
    acrylonitrile 232.51
    aniline 158.8
    1,3-propanediol 238.52
    bromobenzene 123.55
    dibromomethane 319.15
    1,1,2,2-tetrachloroethane 269.69
    2-methyl-cyclohexyl acetate 45.75
    tetrabutyl urea 47.04
    diisobutyl methanol 25.66
    2-phenylethanol 67.44
    styrene 52.7
    dioctyl adipate 46.19
    dimethyl sulfate 128.61
    ethyl butyrate 44.14
    methyl lactate 89.16
    butyl lactate 45.28
    diethyl carbonate 36.23
    propanediol butyl ether 90.17
    triethyl orthoformate 37.87
    p-tert-butyltoluene 21.79
    methyl 4-tert-butylbenzoate 76.53
    morpholine 327.39
    tert-butylamine 132.28
    n-dodecanol 23.99
    dimethoxymethane 223.06
    ethylene carbonate 108.88
    cyrene 105.29
    2-ethoxyethyl acetate 80.7
    2-ethylhexyl acetate 39.67
    1,2,4-trichlorobenzene 136.87
    4-methylpyridine 266.12
    dibutyl ether 47.72
    2,6-dimethyl-4-heptanol 25.66
    DEF 197.0
    dimethyl isosorbide 141.14
    tetrachloroethylene 183.62
    eugenol 81.68
    triacetin 83.49
    span 80 77.31
    1,4-butanediol 115.14
    1,1-dichloroethane 258.98
    2-methyl-1-pentanol 124.19
    methyl formate 197.86
    2-methyl-1-butanol 175.0
    n-decane 7.11
    butyronitrile 166.3
    3,7-dimethyl-1-octanol 46.6
    1-chlorooctane 26.94
    1-chlorotetradecane 12.73
    n-nonane 6.77
    undecane 5.64
    tert-butylcyclohexane 12.12
    cyclooctane 6.15
    cyclopentanol 188.46
    tetrahydropyran 202.31
    tert-amyl methyl ether 103.19
    2,5,8-trioxanonane 163.64
    1-hexene 56.31
    2-isopropoxyethanol 131.06
    2,2,2-trifluoroethanol 151.41
    methyl butyrate 80.82

    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