Ethanone, 1-(1H-indol-1-yl)-

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  • Identifiers

    CAS number
    576-15-8

    Molecular formula
    C10H9NO

    SMILES
    CC(=O)N1C=CC2=CC=CC=C21

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 75.16%
    Neroli 54.96%
    Grape 50.65%
    Honey 37.98%
    Powdery 37.87%
    Orange 35.72%
    Sweet 34.28%
    Animal 33.89%
    Fruity 33.18%
    Balsamic 30.32%

     

    Flavor
    Bitter 56.23%
    Nutty 35.45%
    Honey 28.46%
    Mild 27.99%
    Odorless 27.52%
    Powdery 26.08%
    Sweet 24.84%
    Bread crust 23.93%
    Musty 23.75%
    Orange flower 23.5%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    5.77 (weak acid)

    Molecular weight
    159.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    300°C

    Flash point

    • 138.93 ˚C est.

  • Synonyms

    • 1-Acetylindole
    • 576-15-8
    • 1-(1H-indol-1-yl)ethanone
    • N-Acetylindole
    • 1-indol-1-ylethanone
    • 1-Acetyl-1H-indole
    • 1H-Indole, 1-acetyl-
    • Indole, 1-acetyl-
    • 1-(1H-indol-1-yl)ethan-1-one
    • Ethanone, 1-(1H-indol-1-yl)-
    • EINECS 209-396-1
    • NSC 521758
    • CHEMBL5431305
    • DTXSID9060362
    • 1-(indol-1-yl)ethanone
    • N-acetyl indole
    • 1-acetyl indole
    • MFCD00038005
    • NSC521758
    • 1-Acetylindole, 98%
    • ChemDiv2_000105
    • SCHEMBL41252
    • 1-(1H-indol-1-yl)-ethanone
    • DTXCID5042241
    • CHEBI:177032
    • HMS1369E17
    • BDBM50623778
    • AKOS009158602
    • NSC-521758
    • AS-37920
    • CS-0155049
    • EU-0000214
    • NS00042905
    • SR-01000389828
    • SR-01000389828-1
    • Q63395317
    • 209-396-1
    • RRI

  • Applications

    Ethanone, 1-(1H-indol-1-yl)- (CAS 576-15-8) is primarily used as an organic synthesis intermediate to access indole-containing compounds for pharmaceutical and agrochemical development; it is commonly employed as a building block for indole derivatives in fragrance and aroma applications; it may serve as a precursor for indole-based dyes and pigments; it is used as a functional building block in polymer and plastics research, and it is also evaluated as a specialty chemical for chemical research and development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 148.38
    methanol 249.86
    isopropanol 102.59
    water 12.66
    ethyl acetate 129.02
    n-propanol 126.93
    acetone 206.44
    n-butanol 103.93
    acetonitrile 226.81
    DMF 531.42
    toluene 75.24
    isobutanol 97.29
    1,4-dioxane 289.51
    methyl acetate 175.39
    THF 264.91
    2-butanone 158.01
    n-pentanol 81.67
    sec-butanol 98.43
    n-hexane 12.07
    ethylene glycol 102.21
    NMP 309.99
    cyclohexane 21.45
    DMSO 350.37
    n-butyl acetate 73.61
    n-octanol 63.86
    chloroform 408.86
    n-propyl acetate 86.9
    acetic acid 107.81
    dichloromethane 504.01
    cyclohexanone 207.72
    propylene glycol 70.86
    isopropyl acetate 63.48
    DMAc 366.32
    2-ethoxyethanol 148.06
    isopentanol 72.7
    n-heptane 13.21
    ethyl formate 147.91
    1,2-dichloroethane 231.63
    n-hexanol 77.85
    2-methoxyethanol 250.15
    isobutyl acetate 54.06
    tetrachloromethane 51.81
    n-pentyl acetate 66.06
    transcutol 227.86
    n-heptanol 47.93
    ethylbenzene 57.5
    MIBK 71.38
    2-propoxyethanol 149.31
    tert-butanol 93.89
    MTBE 65.29
    2-butoxyethanol 82.86
    propionic acid 111.67
    o-xylene 58.03
    formic acid 76.11
    diethyl ether 113.34
    m-xylene 54.12
    p-xylene 78.11
    chlorobenzene 112.09
    dimethyl carbonate 110.58
    n-octane 8.73
    formamide 149.32
    cyclopentanone 247.14
    2-pentanone 121.33
    anisole 122.83
    cyclopentyl methyl ether 111.79
    gamma-butyrolactone 263.86
    1-methoxy-2-propanol 149.91
    pyridine 220.09
    3-pentanone 119.39
    furfural 246.19
    n-dodecane 10.52
    diethylene glycol 153.47
    diisopropyl ether 28.45
    tert-amyl alcohol 79.94
    acetylacetone 141.11
    n-hexadecane 11.68
    acetophenone 111.73
    methyl propionate 151.22
    isopentyl acetate 61.1
    trichloroethylene 358.56
    n-nonanol 55.68
    cyclohexanol 84.6
    benzyl alcohol 100.6
    2-ethylhexanol 51.24
    isooctanol 40.61
    dipropyl ether 66.45
    1,2-dichlorobenzene 105.54
    ethyl lactate 65.25
    propylene carbonate 148.93
    n-methylformamide 261.69
    2-pentanol 59.19
    n-pentane 11.26
    1-propoxy-2-propanol 85.85
    1-methoxy-2-propyl acetate 85.39
    2-(2-methoxypropoxy) propanol 91.88
    mesitylene 32.17
    ε-caprolactone 157.47
    p-cymene 35.1
    epichlorohydrin 295.81
    1,1,1-trichloroethane 146.78
    2-aminoethanol 117.92
    morpholine-4-carbaldehyde 309.8
    sulfolane 257.17
    2,2,4-trimethylpentane 6.59
    2-methyltetrahydrofuran 158.71
    n-hexyl acetate 97.54
    isooctane 4.46
    2-(2-butoxyethoxy)ethanol 118.38
    sec-butyl acetate 54.77
    tert-butyl acetate 58.01
    decalin 13.48
    glycerin 102.37
    diglyme 204.53
    acrylic acid 110.57
    isopropyl myristate 46.3
    n-butyric acid 103.47
    acetyl acetate 82.4
    di(2-ethylhexyl) phthalate 50.21
    ethyl propionate 98.96
    nitromethane 247.1
    1,2-diethoxyethane 103.14
    benzonitrile 131.38
    trioctyl phosphate 37.24
    1-bromopropane 122.06
    gamma-valerolactone 280.58
    n-decanol 46.74
    triethyl phosphate 44.6
    4-methyl-2-pentanol 36.34
    propionitrile 170.59
    vinylene carbonate 175.32
    1,1,2-trichlorotrifluoroethane 145.31
    DMS 107.48
    cumene 42.66
    2-octanol 40.43
    2-hexanone 90.23
    octyl acetate 60.79
    limonene 43.24
    1,2-dimethoxyethane 259.11
    ethyl orthosilicate 40.73
    tributyl phosphate 44.26
    diacetone alcohol 79.66
    N,N-dimethylaniline 92.15
    acrylonitrile 222.06
    aniline 96.99
    1,3-propanediol 120.42
    bromobenzene 107.03
    dibromomethane 280.21
    1,1,2,2-tetrachloroethane 240.04
    2-methyl-cyclohexyl acetate 61.07
    tetrabutyl urea 67.92
    diisobutyl methanol 30.7
    2-phenylethanol 85.29
    styrene 67.44
    dioctyl adipate 63.27
    dimethyl sulfate 146.69
    ethyl butyrate 76.23
    methyl lactate 90.17
    butyl lactate 59.13
    diethyl carbonate 64.76
    propanediol butyl ether 79.17
    triethyl orthoformate 49.93
    p-tert-butyltoluene 29.25
    methyl 4-tert-butylbenzoate 86.88
    morpholine 240.02
    tert-butylamine 63.46
    n-dodecanol 39.59
    dimethoxymethane 274.9
    ethylene carbonate 145.18
    cyrene 101.36
    2-ethoxyethyl acetate 90.65
    2-ethylhexyl acetate 50.31
    1,2,4-trichlorobenzene 106.52
    4-methylpyridine 188.83
    dibutyl ether 68.36
    2,6-dimethyl-4-heptanol 30.7
    DEF 173.75
    dimethyl isosorbide 135.59
    tetrachloroethylene 165.05
    eugenol 102.31
    triacetin 95.03
    span 80 73.67
    1,4-butanediol 76.38
    1,1-dichloroethane 197.49
    2-methyl-1-pentanol 72.18
    methyl formate 246.27
    2-methyl-1-butanol 80.96
    n-decane 14.21
    butyronitrile 133.65
    3,7-dimethyl-1-octanol 52.1
    1-chlorooctane 46.04
    1-chlorotetradecane 24.12
    n-nonane 13.25
    undecane 12.12
    tert-butylcyclohexane 11.39
    cyclooctane 6.76
    cyclopentanol 107.69
    tetrahydropyran 174.91
    tert-amyl methyl ether 59.03
    2,5,8-trioxanonane 158.15
    1-hexene 44.58
    2-isopropoxyethanol 98.17
    2,2,2-trifluoroethanol 75.14
    methyl butyrate 131.42

    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