3-Acetylpyrrole

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  • Identifiers

    CAS number
    1072-82-8

    Molecular formula
    C6H7NO

    SMILES
    CC(=O)C1=CNC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 75.07%
    Sweet 60.09%
    Roasted 57.41%
    Burnt 51.16%
    Popcorn 46.05%
    Musty 44.17%
    Coumarinic 43.37%
    Almond 42.77%
    Woody 40.86%
    Caramellic 40.7%

     

    Flavor
    Sweet 79.2%
    Nutty 55.43%
    Hawthorn 54.87%
    Almond 48.14%
    Woody 43.87%
    Tobacco 41.22%
    Caramel 37.96%
    Balsam 37.53%
    Phenolic 36.48%
    Coumarin 34.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    7.16 (neutral)

    Molecular weight
    109.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    271°C

    Flash point

    • 117.37 ˚C est.

  • Synonyms

    • 3-Acetylpyrrole
    • 1072-82-8
    • DTXSID90372248
    • RefChem:496605
    • DTXCID00323281
    • 1-(1H-pyrrol-3-yl)ethanone
    • 1-(1H-pyrrol-3-yl)ethan-1-one
    • MFCD00067759
    • 1-(1H-pyrrol-3-yl)-ethanone
    • 3-Acetyl pyrrole
    • Ethanone, 1-(1H-pyrrol-3-yl)-
    • 1-(1H-Pyrrol-3-yl)ethanone; 3-Acetyl-1H-pyrrole; 3-Acetylpyrrole; Methyl Pyrrol-3-yl Ketone; 1-(1H-Pyrrol-3-yl)ethan-1-one
    • 3-Acetyl-1H-pyrroline
    • A1ED9
    • 3-acetylpyrrole, AldrichCPR
    • SCHEMBL826860
    • orb3029891
    • SCHEMBL1561179
    • SCHEMBL3731798
    • SCHEMBL5274825
    • METHYL 3-PYRROLYL KETONE
    • SCHEMBL21272518
    • CHEBI:194815
    • AKOS005256844
    • AB02749
    • CS-W005542
    • AC-13935
    • AS-17750
    • SY008747
    • EN300-73319
    • F092661
    • F9994-0324
    • Z1154253452
    • 1072-82-8

  • Applications

    3-Acetylpyrrole (CAS 1072-82-8) is widely used as an odorant and fragrance ingredient in perfumery, contributing roasted, caramel-like, and sweet notes to formulations. In cosmetics and personal care, it may serve as a fragrance component in products such as lotions, shampoos, and soaps. In household products, it can be employed as a scent additive to enhance aroma profiles in cleaners and air fresheners. In industrial manufacturing, it serves as a chemical intermediate for the synthesis of more complex pyrrole-containing compounds used in fragrance chemistry and related heterocyclic syntheses.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 299.11
    methanol 444.63
    isopropanol 217.86
    water 49.19
    ethyl acetate 91.48
    n-propanol 230.64
    acetone 181.64
    n-butanol 178.17
    acetonitrile 150.72
    DMF 447.1
    toluene 28.72
    isobutanol 165.8
    1,4-dioxane 199.82
    methyl acetate 118.36
    THF 275.04
    2-butanone 131.56
    n-pentanol 136.97
    sec-butanol 166.84
    n-hexane 8.51
    ethylene glycol 138.59
    NMP 316.01
    cyclohexane 4.96
    DMSO 304.98
    n-butyl acetate 35.54
    n-octanol 41.26
    chloroform 157.18
    n-propyl acetate 42.55
    acetic acid 268.25
    dichloromethane 138.21
    cyclohexanone 127.24
    propylene glycol 125.85
    isopropyl acetate 47.24
    DMAc 317.01
    2-ethoxyethanol 194.46
    isopentanol 130.26
    n-heptane 6.05
    ethyl formate 72.63
    1,2-dichloroethane 73.57
    n-hexanol 77.97
    2-methoxyethanol 341.95
    isobutyl acetate 31.58
    tetrachloromethane 24.31
    n-pentyl acetate 34.68
    transcutol 368.88
    n-heptanol 39.18
    ethylbenzene 11.81
    MIBK 60.25
    2-propoxyethanol 140.64
    tert-butanol 183.27
    MTBE 88.61
    2-butoxyethanol 80.05
    propionic acid 154.45
    o-xylene 23.6
    formic acid 247.91
    diethyl ether 108.37
    m-xylene 25.13
    p-xylene 19.89
    chlorobenzene 40.58
    dimethyl carbonate 50.68
    n-octane 2.57
    formamide 284.24
    cyclopentanone 178.13
    2-pentanone 97.35
    anisole 52.62
    cyclopentyl methyl ether 104.17
    gamma-butyrolactone 205.94
    1-methoxy-2-propanol 208.36
    pyridine 112.31
    3-pentanone 76.34
    furfural 177.46
    n-dodecane 2.71
    diethylene glycol 154.41
    diisopropyl ether 23.89
    tert-amyl alcohol 134.91
    acetylacetone 87.78
    n-hexadecane 2.97
    acetophenone 49.71
    methyl propionate 94.35
    isopentyl acetate 34.34
    trichloroethylene 129.62
    n-nonanol 36.67
    cyclohexanol 93.18
    benzyl alcohol 58.98
    2-ethylhexanol 35.24
    isooctanol 32.77
    dipropyl ether 35.29
    1,2-dichlorobenzene 36.04
    ethyl lactate 38.44
    propylene carbonate 86.75
    n-methylformamide 234.85
    2-pentanol 106.1
    n-pentane 9.89
    1-propoxy-2-propanol 81.43
    1-methoxy-2-propyl acetate 52.91
    2-(2-methoxypropoxy) propanol 82.99
    mesitylene 15.49
    ε-caprolactone 105.03
    p-cymene 12.68
    epichlorohydrin 178.78
    1,1,1-trichloroethane 71.84
    2-aminoethanol 219.25
    morpholine-4-carbaldehyde 256.68
    sulfolane 197.84
    2,2,4-trimethylpentane 6.66
    2-methyltetrahydrofuran 176.24
    n-hexyl acetate 51.73
    isooctane 4.55
    2-(2-butoxyethoxy)ethanol 116.4
    sec-butyl acetate 30.69
    tert-butyl acetate 51.24
    decalin 4.62
    glycerin 190.11
    diglyme 170.87
    acrylic acid 146.0
    isopropyl myristate 23.36
    n-butyric acid 130.52
    acetyl acetate 46.07
    di(2-ethylhexyl) phthalate 28.67
    ethyl propionate 40.46
    nitromethane 306.53
    1,2-diethoxyethane 71.43
    benzonitrile 57.23
    trioctyl phosphate 20.79
    1-bromopropane 53.52
    gamma-valerolactone 217.44
    n-decanol 26.8
    triethyl phosphate 23.66
    4-methyl-2-pentanol 54.66
    propionitrile 106.45
    vinylene carbonate 83.49
    1,1,2-trichlorotrifluoroethane 144.72
    DMS 48.41
    cumene 13.13
    2-octanol 26.9
    2-hexanone 59.0
    octyl acetate 31.06
    limonene 19.25
    1,2-dimethoxyethane 170.72
    ethyl orthosilicate 23.18
    tributyl phosphate 25.92
    diacetone alcohol 88.92
    N,N-dimethylaniline 43.74
    acrylonitrile 121.86
    aniline 73.59
    1,3-propanediol 208.19
    bromobenzene 29.89
    dibromomethane 80.53
    1,1,2,2-tetrachloroethane 102.07
    2-methyl-cyclohexyl acetate 32.09
    tetrabutyl urea 35.03
    diisobutyl methanol 22.1
    2-phenylethanol 46.32
    styrene 15.14
    dioctyl adipate 34.23
    dimethyl sulfate 83.6
    ethyl butyrate 30.42
    methyl lactate 72.7
    butyl lactate 36.06
    diethyl carbonate 23.99
    propanediol butyl ether 81.48
    triethyl orthoformate 27.79
    p-tert-butyltoluene 12.47
    methyl 4-tert-butylbenzoate 54.1
    morpholine 241.14
    tert-butylamine 105.51
    n-dodecanol 20.71
    dimethoxymethane 180.56
    ethylene carbonate 64.66
    cyrene 81.66
    2-ethoxyethyl acetate 55.79
    2-ethylhexyl acetate 27.14
    1,2,4-trichlorobenzene 48.81
    4-methylpyridine 106.53
    dibutyl ether 33.37
    2,6-dimethyl-4-heptanol 22.1
    DEF 123.65
    dimethyl isosorbide 104.38
    tetrachloroethylene 72.43
    eugenol 60.66
    triacetin 58.89
    span 80 65.37
    1,4-butanediol 106.55
    1,1-dichloroethane 91.79
    2-methyl-1-pentanol 101.06
    methyl formate 133.57
    2-methyl-1-butanol 133.5
    n-decane 4.17
    butyronitrile 99.51
    3,7-dimethyl-1-octanol 38.53
    1-chlorooctane 17.43
    1-chlorotetradecane 7.99
    n-nonane 3.73
    undecane 3.31
    tert-butylcyclohexane 5.92
    cyclooctane 2.13
    cyclopentanol 138.77
    tetrahydropyran 137.64
    tert-amyl methyl ether 67.49
    2,5,8-trioxanonane 136.59
    1-hexene 30.0
    2-isopropoxyethanol 116.7
    2,2,2-trifluoroethanol 113.54
    methyl butyrate 53.67

    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