Methyl 7-methyl-1H-indole-1-carboxylate

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  • Identifiers

    CAS number
    883233-95-2

    Molecular formula
    C11H11NO2

    SMILES
    CC1=C2C(=CC=C1)C=CN2C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Grape 63.06%
    Floral 55.32%
    Neroli 51.83%
    Orange 41.97%
    Fruity 40.26%
    Animal 34.37%
    Citrus 33.36%
    Odorless 29.67%
    Powdery 28.25%
    Sweet 26.92%

     

    Flavor
    Bitter 71.35%
    Odorless 28.87%
    Wintergreen 22.56%
    Herbal 22.41%
    Fruity 22.29%
    Orange flower 22.11%
    Aniseed 21.24%
    Indole 20.99%
    Very strong 20.9%
    Broom 20.89%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    6.29 (neutral)

    Molecular weight
    189.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    327°C

    Flash point

    • 157.71 ˚C est.

  • Synonyms

    • 883233-95-2
    • Methyl 7-methyl-1H-indole-1-carboxylate
    • 1H-Indole-1-carboxylic acid, 7-methyl-, methyl ester
    • SCHEMBL4167876
    • SCHEMBL30109124
    • Methyl7-methyl-1H-indole-1-carboxylate
    • DB-322945
    • 883233-95-2

  • Applications

    Methyl 7-methyl-1H-indole-1-carboxylate is primarily used as an advanced building block in medicinal chemistry and as an intermediate in the synthesis of indole-based compounds. It serves as a protected indole carboxylate that can be elaborated to access diverse pharmacophores in drug discovery. The compound also appears as a fragrance intermediate in perfumery, where indole derivatives often contribute characteristic aroma notes. It may be used in research and library development to explore structure-activity relationships around the indole scaffold. In agrochemical and materials research, it can function as a synthetic precursor to more complex indole derivatives or as a starting material for organic synthesis or polymer-related routes. Subject to local regulations and formulation limitations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 187.45
    methanol 269.65
    isopropanol 145.52
    water 1.09
    ethyl acetate 150.83
    n-propanol 167.21
    acetone 213.61
    n-butanol 170.47
    acetonitrile 114.11
    DMF 590.11
    toluene 116.7
    isobutanol 130.08
    1,4-dioxane 271.33
    methyl acetate 170.21
    THF 341.33
    2-butanone 189.16
    n-pentanol 134.85
    sec-butanol 144.51
    n-hexane 3.53
    ethylene glycol 62.62
    NMP 213.9
    cyclohexane 7.77
    DMSO 179.55
    n-butyl acetate 84.9
    n-octanol 54.96
    chloroform 360.19
    n-propyl acetate 93.67
    acetic acid 129.93
    dichloromethane 385.33
    cyclohexanone 207.59
    propylene glycol 55.17
    isopropyl acetate 79.14
    DMAc 295.17
    2-ethoxyethanol 203.44
    isopentanol 136.92
    n-heptane 3.91
    ethyl formate 159.84
    1,2-dichloroethane 202.5
    n-hexanol 110.13
    2-methoxyethanol 339.97
    isobutyl acetate 66.48
    tetrachloromethane 35.75
    n-pentyl acetate 72.41
    transcutol 173.97
    n-heptanol 62.08
    ethylbenzene 58.39
    MIBK 86.3
    2-propoxyethanol 191.38
    tert-butanol 136.73
    MTBE 87.4
    2-butoxyethanol 116.8
    propionic acid 94.55
    o-xylene 61.73
    formic acid 91.28
    diethyl ether 102.8
    m-xylene 64.24
    p-xylene 73.27
    chlorobenzene 120.78
    dimethyl carbonate 97.16
    n-octane 3.42
    formamide 172.39
    cyclopentanone 239.47
    2-pentanone 150.67
    anisole 109.99
    cyclopentyl methyl ether 110.93
    gamma-butyrolactone 232.65
    1-methoxy-2-propanol 196.22
    pyridine 282.41
    3-pentanone 110.49
    furfural 272.68
    n-dodecane 4.07
    diethylene glycol 156.08
    diisopropyl ether 22.6
    tert-amyl alcohol 122.66
    acetylacetone 140.9
    n-hexadecane 4.69
    acetophenone 103.24
    methyl propionate 143.23
    isopentyl acetate 85.67
    trichloroethylene 382.48
    n-nonanol 48.99
    cyclohexanol 103.16
    benzyl alcohol 137.06
    2-ethylhexanol 55.57
    isooctanol 50.47
    dipropyl ether 40.69
    1,2-dichlorobenzene 97.05
    ethyl lactate 53.48
    propylene carbonate 146.3
    n-methylformamide 246.78
    2-pentanol 89.27
    n-pentane 4.54
    1-propoxy-2-propanol 91.67
    1-methoxy-2-propyl acetate 82.91
    2-(2-methoxypropoxy) propanol 76.06
    mesitylene 29.62
    ε-caprolactone 158.69
    p-cymene 28.66
    epichlorohydrin 331.32
    1,1,1-trichloroethane 122.2
    2-aminoethanol 113.31
    morpholine-4-carbaldehyde 242.54
    sulfolane 179.55
    2,2,4-trimethylpentane 4.11
    2-methyltetrahydrofuran 193.34
    n-hexyl acetate 88.08
    isooctane 2.66
    2-(2-butoxyethoxy)ethanol 114.35
    sec-butyl acetate 61.67
    tert-butyl acetate 73.32
    decalin 6.56
    glycerin 91.31
    diglyme 192.72
    acrylic acid 92.83
    isopropyl myristate 34.91
    n-butyric acid 143.13
    acetyl acetate 75.52
    di(2-ethylhexyl) phthalate 43.8
    ethyl propionate 81.21
    nitromethane 202.99
    1,2-diethoxyethane 88.71
    benzonitrile 143.98
    trioctyl phosphate 30.89
    1-bromopropane 106.02
    gamma-valerolactone 298.59
    n-decanol 37.81
    triethyl phosphate 34.3
    4-methyl-2-pentanol 49.97
    propionitrile 135.37
    vinylene carbonate 168.71
    1,1,2-trichlorotrifluoroethane 162.35
    DMS 67.97
    cumene 35.87
    2-octanol 44.98
    2-hexanone 101.13
    octyl acetate 49.32
    limonene 32.91
    1,2-dimethoxyethane 283.95
    ethyl orthosilicate 34.39
    tributyl phosphate 34.14
    diacetone alcohol 105.03
    N,N-dimethylaniline 72.22
    acrylonitrile 181.42
    aniline 138.29
    1,3-propanediol 167.21
    bromobenzene 117.97
    dibromomethane 221.14
    1,1,2,2-tetrachloroethane 241.96
    2-methyl-cyclohexyl acetate 55.57
    tetrabutyl urea 50.47
    diisobutyl methanol 29.66
    2-phenylethanol 107.22
    styrene 67.71
    dioctyl adipate 47.96
    dimethyl sulfate 92.01
    ethyl butyrate 63.95
    methyl lactate 67.56
    butyl lactate 54.37
    diethyl carbonate 51.26
    propanediol butyl ether 78.01
    triethyl orthoformate 45.24
    p-tert-butyltoluene 25.53
    methyl 4-tert-butylbenzoate 71.44
    morpholine 280.43
    tert-butylamine 77.09
    n-dodecanol 29.0
    dimethoxymethane 317.24
    ethylene carbonate 130.45
    cyrene 96.42
    2-ethoxyethyl acetate 91.04
    2-ethylhexyl acetate 62.41
    1,2,4-trichlorobenzene 101.0
    4-methylpyridine 260.43
    dibutyl ether 45.32
    2,6-dimethyl-4-heptanol 29.66
    DEF 173.91
    dimethyl isosorbide 118.83
    tetrachloroethylene 158.56
    eugenol 92.26
    triacetin 61.67
    span 80 59.47
    1,4-butanediol 93.98
    1,1-dichloroethane 167.01
    2-methyl-1-pentanol 116.9
    methyl formate 218.05
    2-methyl-1-butanol 139.42
    n-decane 6.09
    butyronitrile 152.98
    3,7-dimethyl-1-octanol 46.5
    1-chlorooctane 29.45
    1-chlorotetradecane 13.44
    n-nonane 5.09
    undecane 4.88
    tert-butylcyclohexane 6.16
    cyclooctane 2.61
    cyclopentanol 118.75
    tetrahydropyran 198.34
    tert-amyl methyl ether 71.95
    2,5,8-trioxanonane 132.59
    1-hexene 25.64
    2-isopropoxyethanol 128.02
    2,2,2-trifluoroethanol 61.87
    methyl butyrate 123.81

    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