1-(1H-Pyrrol-2-yl)propan-2-one

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  • Identifiers

    CAS number
    125281-94-9

    Molecular formula
    C7H9NO

    SMILES
    CC(=O)CC1=CC=CN1

  • Odor profile

    Fruity 72.35%
    Roasted 62.45%
    Burnt 56.06%
    Nutty 49.31%
    Meaty 46.79%
    Caramellic 42.45%
    Earthy 36.67%
    Coffee 34.17%
    Hazelnut 32.56%
    Musty 28.76%

    Scent© AI

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    7.22 (neutral)

    Molecular weight
    123.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    242°C

    Flash point est.
    116.85 ˚C

  • Synonyms

    • 125281-94-9
    • 1-(1H-PYRROL-2-YL)PROPAN-2-ONE
    • 1-(1H-PYRROL-2-YL)-2-PROPANONE
    • 2-Propanone, 1-(1H-pyrrol-2-yl)-
    • DTXSID40626349
    • 1-(1H-Pyrrol-2-yl)-
    • acetonylpyrrol
    • SCHEMBL6338128
    • DTXCID60577102
    • AKOS006332463
    • AKOS025394282
    • DB-270773
    • CS-0272137
    • EN300-1841224

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 271.48
    methanol 530.28
    isopropanol 195.95
    water 151.77
    ethyl acetate 73.09
    n-propanol 201.15
    acetone 262.34
    n-butanol 135.1
    acetonitrile 129.55
    DMF 853.16
    toluene 11.41
    isobutanol 143.67
    1,4-dioxane 142.02
    methyl acetate 126.38
    THF 196.96
    2-butanone 147.49
    n-pentanol 108.21
    sec-butanol 142.75
    n-hexane 4.94
    ethylene glycol 425.41
    NMP 403.82
    cyclohexane 2.14
    DMSO 445.58
    n-butyl acetate 29.54
    n-octanol 62.89
    chloroform 92.15
    n-propyl acetate 40.45
    acetic acid 245.78
    dichloromethane 63.97
    cyclohexanone 110.83
    propylene glycol 443.18
    isopropyl acetate 40.16
    DMAc 648.09
    2-ethoxyethanol 231.89
    isopentanol 97.1
    n-heptane 4.15
    ethyl formate 55.88
    1,2-dichloroethane 34.16
    n-hexanol 91.89
    2-methoxyethanol 443.16
    isobutyl acetate 33.16
    tetrachloromethane 17.47
    n-pentyl acetate 28.9
    transcutol 300.41
    n-heptanol 50.34
    ethylbenzene 10.5
    MIBK 59.51
    2-propoxyethanol 232.97
    tert-butanol 174.03
    MTBE 71.8
    2-butoxyethanol 118.73
    propionic acid 190.4
    o-xylene 15.8
    formic acid 245.37
    diethyl ether 54.09
    m-xylene 15.73
    p-xylene 16.21
    chlorobenzene 22.42
    dimethyl carbonate 75.99
    n-octane 2.25
    formamide 180.37
    cyclopentanone 179.77
    2-pentanone 94.44
    anisole 57.32
    cyclopentyl methyl ether 75.34
    gamma-butyrolactone 163.69
    1-methoxy-2-propanol 324.11
    pyridine 67.17
    3-pentanone 76.0
    furfural 158.72
    n-dodecane 3.13
    diethylene glycol 304.48
    diisopropyl ether 16.12
    tert-amyl alcohol 124.49
    acetylacetone 109.85
    n-hexadecane 3.3
    acetophenone 59.72
    methyl propionate 110.6
    isopentyl acetate 31.01
    trichloroethylene 81.21
    n-nonanol 51.3
    cyclohexanol 69.93
    benzyl alcohol 70.64
    2-ethylhexanol 38.96
    isooctanol 38.65
    dipropyl ether 32.84
    1,2-dichlorobenzene 27.6
    ethyl lactate 67.7
    propylene carbonate 73.85
    n-methylformamide 294.78
    2-pentanol 74.33
    n-pentane 4.12
    1-propoxy-2-propanol 123.84
    1-methoxy-2-propyl acetate 63.03
    2-(2-methoxypropoxy) propanol 114.39
    mesitylene 11.55
    ε-caprolactone 84.98
    p-cymene 12.23
    epichlorohydrin 130.52
    1,1,1-trichloroethane 45.06
    2-aminoethanol 411.9
    morpholine-4-carbaldehyde 324.31
    sulfolane 216.76
    2,2,4-trimethylpentane 4.33
    2-methyltetrahydrofuran 102.9
    n-hexyl acetate 59.1
    isooctane 3.43
    2-(2-butoxyethoxy)ethanol 139.63
    sec-butyl acetate 29.05
    tert-butyl acetate 42.22
    decalin 3.75
    glycerin 567.16
    diglyme 209.12
    acrylic acid 204.42
    isopropyl myristate 24.48
    n-butyric acid 114.07
    acetyl acetate 46.73
    di(2-ethylhexyl) phthalate 38.82
    ethyl propionate 48.17
    nitromethane 296.22
    1,2-diethoxyethane 51.1
    benzonitrile 51.29
    trioctyl phosphate 26.05
    1-bromopropane 21.62
    gamma-valerolactone 213.32
    n-decanol 38.44
    triethyl phosphate 23.59
    4-methyl-2-pentanol 48.13
    propionitrile 87.61
    vinylene carbonate 74.59
    1,1,2-trichlorotrifluoroethane 202.45
    DMS 59.82
    cumene 13.45
    2-octanol 32.83
    2-hexanone 59.73
    octyl acetate 35.3
    limonene 17.69
    1,2-dimethoxyethane 217.14
    ethyl orthosilicate 22.77
    tributyl phosphate 27.67
    diacetone alcohol 108.44
    N,N-dimethylaniline 52.67
    acrylonitrile 130.45
    aniline 50.46
    1,3-propanediol 262.01
    bromobenzene 15.08
    dibromomethane 32.51
    1,1,2,2-tetrachloroethane 77.34
    2-methyl-cyclohexyl acetate 32.29
    tetrabutyl urea 43.51
    diisobutyl methanol 23.25
    2-phenylethanol 58.33
    styrene 12.05
    dioctyl adipate 38.13
    dimethyl sulfate 141.92
    ethyl butyrate 28.61
    methyl lactate 153.67
    butyl lactate 50.31
    diethyl carbonate 22.69
    propanediol butyl ether 155.16
    triethyl orthoformate 24.74
    p-tert-butyltoluene 12.16
    methyl 4-tert-butylbenzoate 70.7
    morpholine 180.62
    tert-butylamine 80.0
    n-dodecanol 29.44
    dimethoxymethane 235.75
    ethylene carbonate 54.0
    cyrene 122.35
    2-ethoxyethyl acetate 46.15
    2-ethylhexyl acetate 23.02
    1,2,4-trichlorobenzene 40.56
    4-methylpyridine 66.74
    dibutyl ether 27.05
    2,6-dimethyl-4-heptanol 23.25
    DEF 139.01
    dimethyl isosorbide 114.13
    tetrachloroethylene 52.1
    eugenol 85.34
    triacetin 73.91
    span 80 95.42
    1,4-butanediol 173.12
    1,1-dichloroethane 49.01
    2-methyl-1-pentanol 79.57
    methyl formate 168.03
    2-methyl-1-butanol 106.03
    n-decane 4.51
    butyronitrile 64.76
    3,7-dimethyl-1-octanol 48.33
    1-chlorooctane 18.89
    1-chlorotetradecane 9.47
    n-nonane 4.09
    undecane 3.65
    tert-butylcyclohexane 5.59
    cyclooctane 1.23
    cyclopentanol 112.63
    tetrahydropyran 75.27
    tert-amyl methyl ether 55.52
    2,5,8-trioxanonane 157.53
    1-hexene 17.82
    2-isopropoxyethanol 132.11
    2,2,2-trifluoroethanol 134.68
    methyl butyrate 57.45

    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