1-(3,4-Dihydro-2H-pyrrol-2-yl)ethan-1-one

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    99583-29-6

    Molecular formula
    C6H9NO

    SMILES
    CC(=O)C1CCC=N1

    Retention indicies (RI)

    • DB5: 923.0
    • Carbowax: 1320.0

  • Odor profile

    Fragrance
    Popcorn 61.68%
    Roasted 59.93%
    Nutty 59.3%
    Caramellic 35.58%
    Burnt 32.58%
    Fishy 28.88%
    Meaty 28.56%
    Hazelnut 27.05%
    Musty 26.78%
    Potato 25.72%

     

    Flavor
    Nutty 35.29%
    Roasted 34.65%
    Roast 29.48%
    Cooked 24.71%
    Popcorn 22.59%
    Taco 21.96%
    Nut 21.49%
    Chip 21.02%
    Roasted peanuts 21.0%
    Caramel 20.6%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    7.1 (neutral)

    Molecular weight
    111.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    194°C

    Flash point

    • 76.98 ˚C est.

  • Synonyms

    • 99583-29-6
    • 1-(3,4-Dihydro-2H-pyrrol-2-yl)ethanone
    • Ethanone, 1-(3,4-dihydro-2H-pyrrol-2-yl)-
    • IGC0W6LY94
    • DTXSID50869341
    • 1-(3,4-Dihydro-2H-pyrrol-2-yl)ethan-1-one
    • Ethanone,1-(3,4-dihydro-2H-pyrrol-2-yl)-
    • SCHEMBL16267172
    • DTXCID40817336
    • HPPBLSRFMVHCME-UHFFFAOYSA-N
    • DB-276018

  • Applications

    1-(3,4-Dihydro-2H-pyrrol-2-yl)ethan-1-one (CAS 99583-29-6) is a versatile organic synthesis intermediate, serving as a building block for the preparation of heterocyclic structures and related functionalities. In fragrance applications, it can function as an odorant or fragrance intermediate to help develop complex scent profiles. In cosmetics and personal care, it is often used as a synthetic intermediate for preparing aroma-active ingredients. In pharmaceutical and agrochemical development, it is commonly used as a building block for synthesizing heterocyclic compounds that may be explored for pharmaceutical or agrochemical applications. In industrial manufacturing, it can serve as a general chemical intermediate for various specialty syntheses and as a precursor in more advanced polymer- or chemical-processing routes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 416.43
    methanol 712.92
    isopropanol 217.79
    water 19.57
    ethyl acetate 180.04
    n-propanol 247.19
    acetone 324.95
    n-butanol 212.99
    acetonitrile 362.77
    DMF 390.99
    toluene 136.82
    isobutanol 179.67
    1,4-dioxane 343.93
    methyl acetate 204.5
    THF 458.53
    2-butanone 229.54
    n-pentanol 166.9
    sec-butanol 172.5
    n-hexane 25.6
    ethylene glycol 162.77
    NMP 451.79
    cyclohexane 33.6
    DMSO 517.21
    n-butyl acetate 147.86
    n-octanol 84.78
    chloroform 1051.25
    n-propyl acetate 105.75
    acetic acid 755.66
    dichloromethane 968.33
    cyclohexanone 320.1
    propylene glycol 130.39
    isopropyl acetate 107.8
    DMAc 315.45
    2-ethoxyethanol 254.47
    isopentanol 187.73
    n-heptane 18.48
    ethyl formate 166.52
    1,2-dichloroethane 370.68
    n-hexanol 155.96
    2-methoxyethanol 402.27
    isobutyl acetate 75.81
    tetrachloromethane 139.79
    n-pentyl acetate 98.35
    transcutol 1028.0
    n-heptanol 69.84
    ethylbenzene 59.67
    MIBK 112.22
    2-propoxyethanol 267.67
    tert-butanol 200.36
    MTBE 144.16
    2-butoxyethanol 144.55
    propionic acid 265.03
    o-xylene 90.89
    formic acid 456.49
    diethyl ether 178.67
    m-xylene 93.07
    p-xylene 85.16
    chlorobenzene 258.39
    dimethyl carbonate 72.82
    n-octane 8.03
    formamide 351.82
    cyclopentanone 383.35
    2-pentanone 169.2
    anisole 144.31
    cyclopentyl methyl ether 209.86
    gamma-butyrolactone 445.99
    1-methoxy-2-propanol 235.64
    pyridine 346.46
    3-pentanone 138.62
    furfural 476.44
    n-dodecane 8.34
    diethylene glycol 278.63
    diisopropyl ether 50.77
    tert-amyl alcohol 162.99
    acetylacetone 201.81
    n-hexadecane 9.31
    acetophenone 138.85
    methyl propionate 145.15
    isopentyl acetate 121.96
    trichloroethylene 766.42
    n-nonanol 70.42
    cyclohexanol 166.56
    benzyl alcohol 158.75
    2-ethylhexanol 82.36
    isooctanol 56.97
    dipropyl ether 83.34
    1,2-dichlorobenzene 219.62
    ethyl lactate 73.56
    propylene carbonate 222.36
    n-methylformamide 260.53
    2-pentanol 126.22
    n-pentane 28.52
    1-propoxy-2-propanol 163.36
    1-methoxy-2-propyl acetate 145.07
    2-(2-methoxypropoxy) propanol 167.41
    mesitylene 60.78
    ε-caprolactone 269.25
    p-cymene 47.61
    epichlorohydrin 452.28
    1,1,1-trichloroethane 339.61
    2-aminoethanol 219.02
    morpholine-4-carbaldehyde 405.82
    sulfolane 455.14
    2,2,4-trimethylpentane 18.19
    2-methyltetrahydrofuran 331.7
    n-hexyl acetate 152.03
    isooctane 13.41
    2-(2-butoxyethoxy)ethanol 239.89
    sec-butyl acetate 77.01
    tert-butyl acetate 110.9
    decalin 22.47
    glycerin 195.48
    diglyme 374.4
    acrylic acid 297.44
    isopropyl myristate 58.92
    n-butyric acid 273.81
    acetyl acetate 156.24
    di(2-ethylhexyl) phthalate 75.71
    ethyl propionate 87.52
    nitromethane 639.17
    1,2-diethoxyethane 215.22
    benzonitrile 238.85
    trioctyl phosphate 47.08
    1-bromopropane 218.43
    gamma-valerolactone 431.97
    n-decanol 51.66
    triethyl phosphate 59.8
    4-methyl-2-pentanol 80.06
    propionitrile 212.74
    vinylene carbonate 238.98
    1,1,2-trichlorotrifluoroethane 348.32
    DMS 130.01
    cumene 48.66
    2-octanol 47.08
    2-hexanone 126.08
    octyl acetate 76.48
    limonene 68.56
    1,2-dimethoxyethane 279.29
    ethyl orthosilicate 58.0
    tributyl phosphate 64.88
    diacetone alcohol 138.41
    N,N-dimethylaniline 102.33
    acrylonitrile 280.93
    aniline 205.44
    1,3-propanediol 235.04
    bromobenzene 261.64
    dibromomethane 561.54
    1,1,2,2-tetrachloroethane 517.4
    2-methyl-cyclohexyl acetate 89.05
    tetrabutyl urea 78.86
    diisobutyl methanol 50.94
    2-phenylethanol 140.54
    styrene 86.15
    dioctyl adipate 88.01
    dimethyl sulfate 129.44
    ethyl butyrate 93.81
    methyl lactate 99.6
    butyl lactate 85.72
    diethyl carbonate 72.43
    propanediol butyl ether 156.87
    triethyl orthoformate 72.73
    p-tert-butyltoluene 43.45
    methyl 4-tert-butylbenzoate 117.74
    morpholine 359.91
    tert-butylamine 139.95
    n-dodecanol 40.05
    dimethoxymethane 206.76
    ethylene carbonate 176.32
    cyrene 153.09
    2-ethoxyethyl acetate 162.11
    2-ethylhexyl acetate 94.04
    1,2,4-trichlorobenzene 261.12
    4-methylpyridine 323.25
    dibutyl ether 93.12
    2,6-dimethyl-4-heptanol 50.94
    DEF 198.11
    dimethyl isosorbide 247.23
    tetrachloroethylene 360.97
    eugenol 132.89
    triacetin 155.56
    span 80 138.06
    1,4-butanediol 132.35
    1,1-dichloroethane 392.8
    2-methyl-1-pentanol 153.82
    methyl formate 210.2
    2-methyl-1-butanol 173.19
    n-decane 13.14
    butyronitrile 224.46
    3,7-dimethyl-1-octanol 86.04
    1-chlorooctane 54.72
    1-chlorotetradecane 24.12
    n-nonane 12.68
    undecane 10.16
    tert-butylcyclohexane 21.47
    cyclooctane 12.42
    cyclopentanol 197.89
    tetrahydropyran 289.27
    tert-amyl methyl ether 115.99
    2,5,8-trioxanonane 266.8
    1-hexene 77.75
    2-isopropoxyethanol 163.29
    2,2,2-trifluoroethanol 228.48
    methyl butyrate 123.34

    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

Botanical

Name CAS Botanical Proportion
Colocasia esculenta (Taro) Colocasia esculenta (L.) Schott, fam. Araceae 0.3%