3-(1H-indol-3-yl)-N-methylpropanamide

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  • Identifiers

    CAS number
    69397-85-9

    Molecular formula
    C12H14N2O

    SMILES
    CNC(=O)CCC1=CNC2=CC=CC=C21

    Safety labels

  • Odor profile

    Fragrance
    Meaty 42.99%
    Savory 40.62%
    Odorless 40.02%
    Roasted 33.73%
    Cooked 31.78%
    Cheesy 29.0%
    Animal 25.83%
    Burnt 25.53%
    Grape 25.08%
    Cooling 21.51%

     

    Flavor
    Bitter 48.39%
    Odorless 42.19%
    Mild 32.07%
    Fruity 29.77%
    Orange flower 21.76%
    Yeast 20.92%
    Nitrile 20.38%
    Sweet-like 20.34%
    Bread crust 20.28%
    Orange blossom 20.27%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.06 (neutral)

    Molecular weight
    202.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    518°C

    Melting point expt.

    • 97.5 - 99 °C

    Flash point

    • 215.06 ˚C est.

  • Synonyms

    • 3-(1H-indol-3-yl)-N-methylpropanamide
    • RefChem:1066415
    • N-Methyl-1H-indole-3-propanamide
    • 1H-Indole-3-propanamide, N-methyl-
    • 69397-85-9
    • CHEMBL229521
    • SCHEMBL6275395
    • SCHEMBL6573798
    • DTXSID50428871
    • CHEBI:177723
    • 3-(3-Indolyl)-N-methylpropanamide
    • 3-(3-indolyl)-N-methyl-propionamide
    • AKOS008933406
    • Z32016249
    • F5882-5730
    • 69397-85-9

  • Applications

    3-(1H-indol-3-yl)-N-methylpropanamide (CAS 69397-85-9) is a versatile indole-containing amide that may be used as a synthetic intermediate in indole-based pharmaceutical development; in the fragrance and cosmetics sectors, it may serve as a precursor or intermediate for indole fragrance materials and personal-care formulations; it is also evaluated as a building block for coatings/inks and polymer applications where the indole moiety provides chromophore or functional linking capabilities; additionally, it may be used as an intermediate in the industrial synthesis of other chemicals, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 80.41
    methanol 203.67
    isopropanol 32.95
    water 5.18
    ethyl acetate 20.84
    n-propanol 53.03
    acetone 57.84
    n-butanol 41.53
    acetonitrile 12.34
    DMF 743.42
    toluene 1.0
    isobutanol 35.44
    1,4-dioxane 30.45
    methyl acetate 31.99
    THF 105.07
    2-butanone 60.15
    n-pentanol 38.32
    sec-butanol 38.79
    n-hexane 0.33
    ethylene glycol 65.67
    NMP 150.3
    cyclohexane 0.11
    DMSO 202.85
    n-butyl acetate 14.89
    n-octanol 2.9
    chloroform 17.46
    n-propyl acetate 18.53
    acetic acid 114.47
    dichloromethane 20.8
    cyclohexanone 37.64
    propylene glycol 70.66
    isopropyl acetate 12.33
    DMAc 456.09
    2-ethoxyethanol 187.05
    isopentanol 35.5
    n-heptane 0.16
    ethyl formate 27.32
    1,2-dichloroethane 13.48
    n-hexanol 14.35
    2-methoxyethanol 271.93
    isobutyl acetate 14.37
    tetrachloromethane 1.99
    n-pentyl acetate 10.85
    transcutol 283.0
    n-heptanol 6.78
    ethylbenzene 1.32
    MIBK 16.69
    2-propoxyethanol 78.35
    tert-butanol 29.52
    MTBE 14.65
    2-butoxyethanol 38.11
    propionic acid 52.87
    o-xylene 1.18
    formic acid 224.81
    diethyl ether 10.73
    m-xylene 1.09
    p-xylene 2.51
    chlorobenzene 4.45
    dimethyl carbonate 27.06
    n-octane 0.09
    formamide 363.45
    cyclopentanone 78.78
    2-pentanone 28.11
    anisole 13.29
    cyclopentyl methyl ether 14.22
    gamma-butyrolactone 96.0
    1-methoxy-2-propanol 126.54
    pyridine 30.54
    3-pentanone 22.8
    furfural 104.91
    n-dodecane 0.09
    diethylene glycol 109.48
    diisopropyl ether 2.39
    tert-amyl alcohol 33.6
    acetylacetone 34.99
    n-hexadecane 0.1
    acetophenone 19.59
    methyl propionate 34.7
    isopentyl acetate 17.3
    trichloroethylene 32.77
    n-nonanol 3.5
    cyclohexanol 11.14
    benzyl alcohol 25.14
    2-ethylhexanol 6.49
    isooctanol 6.23
    dipropyl ether 4.96
    1,2-dichlorobenzene 5.91
    ethyl lactate 23.46
    propylene carbonate 42.51
    n-methylformamide 254.56
    2-pentanol 17.34
    n-pentane 0.18
    1-propoxy-2-propanol 35.95
    1-methoxy-2-propyl acetate 29.07
    2-(2-methoxypropoxy) propanol 44.86
    mesitylene 0.8
    ε-caprolactone 40.16
    p-cymene 1.33
    epichlorohydrin 99.85
    1,1,1-trichloroethane 6.22
    2-aminoethanol 121.6
    morpholine-4-carbaldehyde 162.05
    sulfolane 104.71
    2,2,4-trimethylpentane 0.33
    2-methyltetrahydrofuran 38.24
    n-hexyl acetate 10.55
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 60.94
    sec-butyl acetate 13.15
    tert-butyl acetate 15.22
    decalin 0.24
    glycerin 139.27
    diglyme 111.16
    acrylic acid 63.97
    isopropyl myristate 4.34
    n-butyric acid 55.74
    acetyl acetate 13.09
    di(2-ethylhexyl) phthalate 10.3
    ethyl propionate 16.27
    nitromethane 185.37
    1,2-diethoxyethane 29.45
    benzonitrile 12.67
    trioctyl phosphate 5.59
    1-bromopropane 4.78
    gamma-valerolactone 132.07
    n-decanol 2.74
    triethyl phosphate 11.45
    4-methyl-2-pentanol 9.89
    propionitrile 13.79
    vinylene carbonate 36.0
    1,1,2-trichlorotrifluoroethane 100.52
    DMS 22.54
    cumene 1.52
    2-octanol 3.3
    2-hexanone 24.92
    octyl acetate 6.26
    limonene 1.68
    1,2-dimethoxyethane 134.61
    ethyl orthosilicate 10.67
    tributyl phosphate 8.59
    diacetone alcohol 38.47
    N,N-dimethylaniline 9.61
    acrylonitrile 28.13
    aniline 9.61
    1,3-propanediol 122.89
    bromobenzene 2.7
    dibromomethane 7.6
    1,1,2,2-tetrachloroethane 24.31
    2-methyl-cyclohexyl acetate 13.33
    tetrabutyl urea 11.71
    diisobutyl methanol 3.51
    2-phenylethanol 16.07
    styrene 1.83
    dioctyl adipate 10.54
    dimethyl sulfate 52.3
    ethyl butyrate 12.75
    methyl lactate 42.16
    butyl lactate 20.58
    diethyl carbonate 11.78
    propanediol butyl ether 37.64
    triethyl orthoformate 12.57
    p-tert-butyltoluene 1.18
    methyl 4-tert-butylbenzoate 19.03
    morpholine 64.76
    tert-butylamine 8.55
    n-dodecanol 2.05
    dimethoxymethane 112.49
    ethylene carbonate 26.2
    cyrene 48.33
    2-ethoxyethyl acetate 29.72
    2-ethylhexyl acetate 12.07
    1,2,4-trichlorobenzene 9.27
    4-methylpyridine 19.71
    dibutyl ether 3.93
    2,6-dimethyl-4-heptanol 3.51
    DEF 63.87
    dimethyl isosorbide 53.64
    tetrachloroethylene 16.53
    eugenol 29.41
    triacetin 23.51
    span 80 24.59
    1,4-butanediol 69.37
    1,1-dichloroethane 7.42
    2-methyl-1-pentanol 33.35
    methyl formate 105.03
    2-methyl-1-butanol 38.7
    n-decane 0.13
    butyronitrile 14.33
    3,7-dimethyl-1-octanol 4.74
    1-chlorooctane 0.82
    1-chlorotetradecane 0.44
    n-nonane 0.1
    undecane 0.11
    tert-butylcyclohexane 0.28
    cyclooctane 0.05
    cyclopentanol 24.58
    tetrahydropyran 14.27
    tert-amyl methyl ether 13.48
    2,5,8-trioxanonane 72.78
    1-hexene 2.22
    2-isopropoxyethanol 84.58
    2,2,2-trifluoroethanol 60.17
    methyl butyrate 26.95

    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