Ethanone, 1-(5-methyl-1H-pyrrol-2-yl)-

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  • Identifiers

    CAS number
    6982-72-5

    Molecular formula
    C7H9NO

    SMILES
    CC1=CC=C(N1)C(=O)C

  • Odor profile

    Fragrance
    Roasted 67.76%
    Nutty 62.17%
    Popcorn 49.49%
    Hazelnut 44.73%
    Earthy 42.97%
    Burnt 42.86%
    Musty 38.62%
    Coffee 34.58%
    Meaty 33.51%
    Caramellic 32.34%

     

    Flavor
    Nutty 54.89%
    Popcorn 43.38%
    Roasted 37.04%
    Musty 36.93%
    Corn 33.72%
    Roast 33.4%
    Burnt 32.47%
    Coffee 31.74%
    Cocoa 31.33%
    Chocolate 29.25%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.33 (neutral)

    Molecular weight
    123.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    250°C

    Flash point

    • 115.0 ˚C est.

  • Synonyms

    • 1-(5-methyl-1h-pyrrol-2-yl)ethanone
    • 6982-72-5
    • 1-(5-Methyl-1H-pyrrol-2-yl)ethan-1-one
    • Ethanone, 1-(5-methyl-1H-pyrrol-2-yl)-
    • 2-Methyl-5-acetylpyrrol
    • 2-acetyl-5-methyl pyrrole
    • SCHEMBL1841683
    • DTXSID40529326
    • VODXUZDKSDHLHT-UHFFFAOYSA-N
    • MFCD12923839
    • AKOS022504451
    • SB62382
    • CS-0331315
    • NS00126053

  • Applications

    Ethanone, 1-(5-methyl-1H-pyrrol-2-yl)- (CAS 6982-72-5) is a chemical building block primarily used in fragrance chemistry and related organic synthesis. In perfumery and cosmetics, it may serve as a fragrance ingredient or aroma precursor; in flavor/food chemistry, it may be evaluated as a flavor precursor for certain formulations; in industrial manufacturing, it provides an intermediate for the synthesis of pyrrole-containing compounds and related organic derivatives; in polymers/plastics, it can serve as a building block for pyrrole-based polymers or related materials. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 382.93
    methanol 637.51
    isopropanol 288.78
    water 58.59
    ethyl acetate 97.17
    n-propanol 277.34
    acetone 238.28
    n-butanol 220.74
    acetonitrile 111.82
    DMF 566.86
    toluene 23.72
    isobutanol 207.56
    1,4-dioxane 209.47
    methyl acetate 143.66
    THF 240.65
    2-butanone 167.39
    n-pentanol 149.9
    sec-butanol 216.39
    n-hexane 8.0
    ethylene glycol 242.12
    NMP 259.24
    cyclohexane 2.64
    DMSO 357.72
    n-butyl acetate 46.25
    n-octanol 75.63
    chloroform 167.53
    n-propyl acetate 44.7
    acetic acid 131.1
    dichloromethane 150.46
    cyclohexanone 131.43
    propylene glycol 282.72
    isopropyl acetate 55.41
    DMAc 457.5
    2-ethoxyethanol 257.32
    isopentanol 166.56
    n-heptane 5.08
    ethyl formate 103.97
    1,2-dichloroethane 76.5
    n-hexanol 117.5
    2-methoxyethanol 496.9
    isobutyl acetate 38.22
    tetrachloromethane 28.6
    n-pentyl acetate 46.77
    transcutol 239.21
    n-heptanol 65.86
    ethylbenzene 24.39
    MIBK 77.76
    2-propoxyethanol 243.84
    tert-butanol 230.55
    MTBE 120.54
    2-butoxyethanol 128.61
    propionic acid 143.24
    o-xylene 26.4
    formic acid 150.3
    diethyl ether 83.35
    m-xylene 26.99
    p-xylene 34.38
    chlorobenzene 44.42
    dimethyl carbonate 56.34
    n-octane 4.18
    formamide 135.6
    cyclopentanone 189.45
    2-pentanone 122.67
    anisole 76.94
    cyclopentyl methyl ether 87.77
    gamma-butyrolactone 176.18
    1-methoxy-2-propanol 334.83
    pyridine 85.71
    3-pentanone 79.54
    furfural 188.03
    n-dodecane 5.29
    diethylene glycol 257.76
    diisopropyl ether 23.49
    tert-amyl alcohol 174.89
    acetylacetone 122.16
    n-hexadecane 5.54
    acetophenone 68.38
    methyl propionate 104.41
    isopentyl acetate 51.08
    trichloroethylene 134.82
    n-nonanol 62.04
    cyclohexanol 90.44
    benzyl alcohol 86.14
    2-ethylhexanol 54.42
    isooctanol 54.23
    dipropyl ether 35.45
    1,2-dichlorobenzene 47.57
    ethyl lactate 59.64
    propylene carbonate 97.63
    n-methylformamide 256.53
    2-pentanol 124.03
    n-pentane 6.23
    1-propoxy-2-propanol 125.86
    1-methoxy-2-propyl acetate 70.07
    2-(2-methoxypropoxy) propanol 99.85
    mesitylene 17.93
    ε-caprolactone 104.39
    p-cymene 18.62
    epichlorohydrin 194.99
    1,1,1-trichloroethane 78.71
    2-aminoethanol 325.23
    morpholine-4-carbaldehyde 279.33
    sulfolane 214.56
    2,2,4-trimethylpentane 6.88
    2-methyltetrahydrofuran 146.63
    n-hexyl acetate 78.93
    isooctane 5.5
    2-(2-butoxyethoxy)ethanol 130.12
    sec-butyl acetate 35.81
    tert-butyl acetate 59.85
    decalin 6.03
    glycerin 331.9
    diglyme 196.59
    acrylic acid 125.47
    isopropyl myristate 31.36
    n-butyric acid 137.69
    acetyl acetate 49.99
    di(2-ethylhexyl) phthalate 41.88
    ethyl propionate 50.41
    nitromethane 199.95
    1,2-diethoxyethane 70.3
    benzonitrile 68.54
    trioctyl phosphate 31.9
    1-bromopropane 56.76
    gamma-valerolactone 251.94
    n-decanol 47.19
    triethyl phosphate 28.98
    4-methyl-2-pentanol 72.4
    propionitrile 98.18
    vinylene carbonate 90.92
    1,1,2-trichlorotrifluoroethane 171.2
    DMS 62.55
    cumene 22.92
    2-octanol 52.17
    2-hexanone 70.57
    octyl acetate 42.71
    limonene 24.2
    1,2-dimethoxyethane 264.86
    ethyl orthosilicate 28.48
    tributyl phosphate 32.68
    diacetone alcohol 119.21
    N,N-dimethylaniline 63.76
    acrylonitrile 122.92
    aniline 63.04
    1,3-propanediol 307.68
    bromobenzene 35.59
    dibromomethane 87.33
    1,1,2,2-tetrachloroethane 122.98
    2-methyl-cyclohexyl acetate 41.1
    tetrabutyl urea 46.53
    diisobutyl methanol 31.92
    2-phenylethanol 72.8
    styrene 26.01
    dioctyl adipate 40.93
    dimethyl sulfate 114.42
    ethyl butyrate 36.62
    methyl lactate 108.17
    butyl lactate 56.46
    diethyl carbonate 28.58
    propanediol butyl ether 141.92
    triethyl orthoformate 31.25
    p-tert-butyltoluene 18.97
    methyl 4-tert-butylbenzoate 73.7
    morpholine 214.3
    tert-butylamine 116.88
    n-dodecanol 36.29
    dimethoxymethane 224.72
    ethylene carbonate 70.64
    cyrene 103.62
    2-ethoxyethyl acetate 63.95
    2-ethylhexyl acetate 37.65
    1,2,4-trichlorobenzene 59.87
    4-methylpyridine 105.35
    dibutyl ether 43.53
    2,6-dimethyl-4-heptanol 31.92
    DEF 137.95
    dimethyl isosorbide 118.99
    tetrachloroethylene 78.09
    eugenol 92.23
    triacetin 66.25
    span 80 82.7
    1,4-butanediol 163.97
    1,1-dichloroethane 101.82
    2-methyl-1-pentanol 121.09
    methyl formate 191.29
    2-methyl-1-butanol 167.8
    n-decane 7.87
    butyronitrile 102.12
    3,7-dimethyl-1-octanol 62.12
    1-chlorooctane 31.7
    1-chlorotetradecane 13.92
    n-nonane 7.4
    undecane 6.24
    tert-butylcyclohexane 8.93
    cyclooctane 1.61
    cyclopentanol 134.19
    tetrahydropyran 103.25
    tert-amyl methyl ether 86.73
    2,5,8-trioxanonane 139.43
    1-hexene 34.02
    2-isopropoxyethanol 145.31
    2,2,2-trifluoroethanol 88.15
    methyl butyrate 70.65

    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