1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

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  • Identifiers

    CAS number
    1500-94-3

    Molecular formula
    C8H11NO

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

    Safety labels

  • Odor profile

    Fragrance
    Roasted 55.64%
    Nutty 48.87%
    Earthy 43.26%
    Burnt 41.86%
    Musty 39.28%
    Hazelnut 37.54%
    Popcorn 32.46%
    Sweet 31.09%
    Meaty 30.11%
    Animal 29.38%

     

    Flavor
    Sweet 44.33%
    Nutty 42.26%
    Musty 37.6%
    Roasted 34.5%
    Woody 34.03%
    Burnt 33.64%
    Cocoa 33.16%
    Earthy 31.95%
    Powdery 31.26%
    Phenolic 29.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.16 (neutral)

    Molecular weight
    137.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point

    • 115.08 ˚C est.

  • Synonyms

    • 1500-94-3
    • 1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
    • 3-acetyl-2,5-dimethylpyrrole
    • NSC-40231
    • NSC40231
    • Ethanone,1-(2,5-dimethyl-1H-pyrrol-3-yl)-
    • 1-(2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
    • 6V85WMV4MH
    • 2,5-dimethyl-3-acetylpyrrole
    • SCHEMBL3678604
    • DTXSID00933849
    • 3-Acetyl-2,5-dimethyl-1H-pyrrole
    • Ketone,5-dimethyl-3-pyrrolyl methyl
    • DB-286922
    • Ethanone, 1-(2,5-dimethyl-1H-pyrrol-3-yl)-
    • AG-777/40171145
    • 1500-94-3

  • Applications

    1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CAS 1500-94-3) is primarily used as an intermediate in fragrance and flavor chemistry, serving as a building block for heterocyclic aroma compounds employed in perfumery and taste applications. It is commonly evaluated as a synthetic precursor in cosmetics and personal-care formulations with pyrrolyl motifs to shape fragrance profiles. In household products, it can contribute to odor profiles in cleaners and detergents. In industrial manufacturing, the compound serves as a versatile intermediate for the synthesis of specialty chemicals and for further modification of pyrrole derivatives. In research and development, it is used as a scaffold to access broader pyrrole-containing compounds for fragrance, flavor, and advanced materials applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 574.73
    methanol 911.52
    isopropanol 435.4
    water 70.85
    ethyl acetate 270.42
    n-propanol 498.7
    acetone 467.47
    n-butanol 403.66
    acetonitrile 355.69
    DMF 666.72
    toluene 121.43
    isobutanol 364.09
    1,4-dioxane 572.61
    methyl acetate 321.9
    THF 906.08
    2-butanone 324.93
    n-pentanol 270.8
    sec-butanol 370.86
    n-hexane 62.53
    ethylene glycol 314.42
    NMP 548.28
    cyclohexane 34.99
    DMSO 508.51
    n-butyl acetate 114.87
    n-octanol 155.97
    chloroform 483.05
    n-propyl acetate 110.59
    acetic acid 332.08
    dichloromethane 458.25
    cyclohexanone 359.33
    propylene glycol 329.41
    isopropyl acetate 154.59
    DMAc 564.51
    2-ethoxyethanol 380.95
    isopentanol 288.45
    n-heptane 28.83
    ethyl formate 185.01
    1,2-dichloroethane 247.8
    n-hexanol 287.43
    2-methoxyethanol 735.63
    isobutyl acetate 86.53
    tetrachloromethane 106.8
    n-pentyl acetate 114.1
    transcutol 381.35
    n-heptanol 124.65
    ethylbenzene 65.75
    MIBK 174.59
    2-propoxyethanol 481.01
    tert-butanol 429.6
    MTBE 282.13
    2-butoxyethanol 197.39
    propionic acid 283.87
    o-xylene 83.07
    formic acid 253.6
    diethyl ether 342.4
    m-xylene 102.49
    p-xylene 85.58
    chlorobenzene 138.72
    dimethyl carbonate 148.43
    n-octane 16.56
    formamide 242.09
    cyclopentanone 512.47
    2-pentanone 298.07
    anisole 152.42
    cyclopentyl methyl ether 383.91
    gamma-butyrolactone 544.48
    1-methoxy-2-propanol 512.96
    pyridine 228.53
    3-pentanone 226.14
    furfural 343.5
    n-dodecane 16.55
    diethylene glycol 395.89
    diisopropyl ether 93.75
    tert-amyl alcohol 332.91
    acetylacetone 272.97
    n-hexadecane 17.92
    acetophenone 118.67
    methyl propionate 274.95
    isopentyl acetate 111.23
    trichloroethylene 354.22
    n-nonanol 124.11
    cyclohexanol 273.62
    benzyl alcohol 139.55
    2-ethylhexanol 128.64
    isooctanol 97.46
    dipropyl ether 118.55
    1,2-dichlorobenzene 118.31
    ethyl lactate 95.61
    propylene carbonate 239.19
    n-methylformamide 373.38
    2-pentanol 272.39
    n-pentane 55.02
    1-propoxy-2-propanol 236.15
    1-methoxy-2-propyl acetate 147.12
    2-(2-methoxypropoxy) propanol 141.42
    mesitylene 65.69
    ε-caprolactone 295.44
    p-cymene 45.48
    epichlorohydrin 536.1
    1,1,1-trichloroethane 257.09
    2-aminoethanol 410.38
    morpholine-4-carbaldehyde 495.58
    sulfolane 476.79
    2,2,4-trimethylpentane 28.18
    2-methyltetrahydrofuran 547.84
    n-hexyl acetate 195.46
    isooctane 22.07
    2-(2-butoxyethoxy)ethanol 198.68
    sec-butyl acetate 88.74
    tert-butyl acetate 170.12
    decalin 27.98
    glycerin 403.75
    diglyme 302.97
    acrylic acid 231.26
    isopropyl myristate 68.33
    n-butyric acid 285.29
    acetyl acetate 148.27
    di(2-ethylhexyl) phthalate 74.83
    ethyl propionate 127.77
    nitromethane 462.34
    1,2-diethoxyethane 136.06
    benzonitrile 137.93
    trioctyl phosphate 60.64
    1-bromopropane 211.72
    gamma-valerolactone 530.46
    n-decanol 90.55
    triethyl phosphate 60.93
    4-methyl-2-pentanol 145.82
    propionitrile 261.12
    vinylene carbonate 207.05
    1,1,2-trichlorotrifluoroethane 287.56
    DMS 141.14
    cumene 56.57
    2-octanol 102.76
    2-hexanone 157.69
    octyl acetate 92.07
    limonene 67.43
    1,2-dimethoxyethane 432.52
    ethyl orthosilicate 61.64
    tributyl phosphate 65.17
    diacetone alcohol 229.8
    N,N-dimethylaniline 115.23
    acrylonitrile 274.29
    aniline 163.37
    1,3-propanediol 437.65
    bromobenzene 122.67
    dibromomethane 305.34
    1,1,2,2-tetrachloroethane 298.49
    2-methyl-cyclohexyl acetate 84.31
    tetrabutyl urea 84.74
    diisobutyl methanol 64.79
    2-phenylethanol 140.49
    styrene 70.42
    dioctyl adipate 80.17
    dimethyl sulfate 243.1
    ethyl butyrate 86.72
    methyl lactate 184.35
    butyl lactate 97.15
    diethyl carbonate 63.55
    propanediol butyl ether 189.99
    triethyl orthoformate 71.28
    p-tert-butyltoluene 47.69
    methyl 4-tert-butylbenzoate 134.86
    morpholine 594.21
    tert-butylamine 253.41
    n-dodecanol 68.72
    dimethoxymethane 469.07
    ethylene carbonate 181.02
    cyrene 163.42
    2-ethoxyethyl acetate 143.99
    2-ethylhexyl acetate 87.19
    1,2,4-trichlorobenzene 138.95
    4-methylpyridine 269.09
    dibutyl ether 106.26
    2,6-dimethyl-4-heptanol 64.79
    DEF 279.05
    dimethyl isosorbide 212.72
    tetrachloroethylene 206.23
    eugenol 138.54
    triacetin 122.53
    span 80 136.82
    1,4-butanediol 229.14
    1,1-dichloroethane 304.23
    2-methyl-1-pentanol 215.48
    methyl formate 293.09
    2-methyl-1-butanol 313.92
    n-decane 25.46
    butyronitrile 249.75
    3,7-dimethyl-1-octanol 118.88
    1-chlorooctane 88.54
    1-chlorotetradecane 36.92
    n-nonane 25.72
    undecane 19.94
    tert-butylcyclohexane 32.98
    cyclooctane 15.9
    cyclopentanol 372.0
    tetrahydropyran 435.0
    tert-amyl methyl ether 230.64
    2,5,8-trioxanonane 200.69
    1-hexene 144.02
    2-isopropoxyethanol 235.68
    2,2,2-trifluoroethanol 171.71
    methyl butyrate 154.03

    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