Methyl 5-methyl-1H-indole-1-carboxylate

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  • Identifiers

    CAS number
    852105-08-9

    Molecular formula
    C11H11NO2

    SMILES
    CC1=CC2=C(C=C1)N(C=C2)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Grape 64.07%
    Floral 61.73%
    Neroli 53.56%
    Orange 44.81%
    Fruity 42.03%
    Animal 37.85%
    Citrus 32.8%
    Powdery 29.61%
    Sweet 29.09%
    Odorless 27.95%

     

    Flavor
    Bitter 71.44%
    Odorless 29.0%
    Fruity 23.94%
    Wintergreen 23.65%
    Herbal 22.55%
    Orange flower 22.18%
    Aniseed 21.22%
    Orange blossom 21.12%
    Indole 20.89%
    Very strong 20.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    6.17 (neutral)

    Molecular weight
    189.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    336°C

    Flash point

    • 152.07 ˚C est.

  • Synonyms

    • Methyl 5-methyl-1H-indole-1-carboxylate
    • 852105-08-9
    • 1H-Indole-1-carboxylic acid, 5-methyl-, methyl ester
    • SCHEMBL4175475
    • Methyl5-methyl-1H-indole-1-carboxylate
    • DB-322944
    • 852105-08-9

  • Applications

    Primarily used as a synthetic intermediate for the preparation of more complex indole derivatives and as a building block in organic synthesis; in fragrance, it serves as a fragrance intermediate for perfumery formulations; in cosmetics/personal care it may function as a fragrance precursor or intermediate for scent ingredients; it is evaluated as a precursor for indole-containing pharmaceuticals in drug development; and it has potential as a building block for agrochemical candidates and for indole-based polymers/dyes in materials applications; Chemical name: Methyl 5-methyl-1H-indole-1-carboxylate; CAS: 852105-08-9.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 97.86
    methanol 113.34
    isopropanol 70.57
    water 0.25
    ethyl acetate 99.6
    n-propanol 81.95
    acetone 168.63
    n-butanol 77.79
    acetonitrile 70.9
    DMF 430.22
    toluene 45.83
    isobutanol 69.85
    1,4-dioxane 178.56
    methyl acetate 131.07
    THF 278.09
    2-butanone 172.46
    n-pentanol 63.08
    sec-butanol 92.43
    n-hexane 1.34
    ethylene glycol 34.91
    NMP 258.92
    cyclohexane 1.38
    DMSO 217.39
    n-butyl acetate 83.01
    n-octanol 24.19
    chloroform 229.68
    n-propyl acetate 83.53
    acetic acid 88.47
    dichloromethane 267.05
    cyclohexanone 149.8
    propylene glycol 44.88
    isopropyl acetate 56.6
    DMAc 301.52
    2-ethoxyethanol 157.04
    isopentanol 84.28
    n-heptane 0.7
    ethyl formate 75.52
    1,2-dichloroethane 167.49
    n-hexanol 59.2
    2-methoxyethanol 220.43
    isobutyl acetate 52.72
    tetrachloromethane 18.38
    n-pentyl acetate 54.13
    transcutol 325.32
    n-heptanol 30.69
    ethylbenzene 34.15
    MIBK 68.72
    2-propoxyethanol 135.37
    tert-butanol 89.09
    MTBE 73.48
    2-butoxyethanol 81.75
    propionic acid 71.64
    o-xylene 32.24
    formic acid 70.71
    diethyl ether 58.87
    m-xylene 28.79
    p-xylene 44.96
    chlorobenzene 78.39
    dimethyl carbonate 80.7
    n-octane 0.57
    formamide 147.75
    cyclopentanone 228.39
    2-pentanone 109.33
    anisole 117.96
    cyclopentyl methyl ether 91.11
    gamma-butyrolactone 238.69
    1-methoxy-2-propanol 150.85
    pyridine 184.19
    3-pentanone 84.47
    furfural 247.21
    n-dodecane 0.75
    diethylene glycol 115.71
    diisopropyl ether 14.85
    tert-amyl alcohol 111.06
    acetylacetone 121.14
    n-hexadecane 0.88
    acetophenone 100.93
    methyl propionate 107.14
    isopentyl acetate 77.26
    trichloroethylene 372.64
    n-nonanol 22.29
    cyclohexanol 53.24
    benzyl alcohol 103.39
    2-ethylhexanol 32.82
    isooctanol 27.1
    dipropyl ether 22.31
    1,2-dichlorobenzene 73.11
    ethyl lactate 51.01
    propylene carbonate 122.61
    n-methylformamide 170.89
    2-pentanol 51.57
    n-pentane 0.81
    1-propoxy-2-propanol 79.37
    1-methoxy-2-propyl acetate 85.86
    2-(2-methoxypropoxy) propanol 85.77
    mesitylene 13.77
    ε-caprolactone 139.52
    p-cymene 16.68
    epichlorohydrin 354.31
    1,1,1-trichloroethane 92.45
    2-aminoethanol 67.92
    morpholine-4-carbaldehyde 232.37
    sulfolane 244.86
    2,2,4-trimethylpentane 2.09
    2-methyltetrahydrofuran 174.25
    n-hexyl acetate 68.57
    isooctane 1.13
    2-(2-butoxyethoxy)ethanol 113.63
    sec-butyl acetate 56.78
    tert-butyl acetate 67.24
    decalin 2.8
    glycerin 78.4
    diglyme 190.06
    acrylic acid 77.71
    isopropyl myristate 21.65
    n-butyric acid 89.03
    acetyl acetate 52.15
    di(2-ethylhexyl) phthalate 34.89
    ethyl propionate 72.36
    nitromethane 198.86
    1,2-diethoxyethane 77.58
    benzonitrile 92.78
    trioctyl phosphate 20.95
    1-bromopropane 60.71
    gamma-valerolactone 257.4
    n-decanol 16.52
    triethyl phosphate 31.91
    4-methyl-2-pentanol 35.36
    propionitrile 67.8
    vinylene carbonate 120.66
    1,1,2-trichlorotrifluoroethane 183.34
    DMS 77.96
    cumene 24.25
    2-octanol 21.94
    2-hexanone 92.57
    octyl acetate 31.83
    limonene 19.21
    1,2-dimethoxyethane 209.84
    ethyl orthosilicate 29.24
    tributyl phosphate 27.56
    diacetone alcohol 105.86
    N,N-dimethylaniline 67.53
    acrylonitrile 112.15
    aniline 95.0
    1,3-propanediol 96.51
    bromobenzene 70.48
    dibromomethane 135.7
    1,1,2,2-tetrachloroethane 242.54
    2-methyl-cyclohexyl acetate 49.16
    tetrabutyl urea 37.25
    diisobutyl methanol 17.77
    2-phenylethanol 81.34
    styrene 42.53
    dioctyl adipate 37.27
    dimethyl sulfate 118.46
    ethyl butyrate 51.46
    methyl lactate 65.49
    butyl lactate 52.2
    diethyl carbonate 43.65
    propanediol butyl ether 77.82
    triethyl orthoformate 37.05
    p-tert-butyltoluene 15.51
    methyl 4-tert-butylbenzoate 65.49
    morpholine 215.68
    tert-butylamine 40.78
    n-dodecanol 12.09
    dimethoxymethane 195.43
    ethylene carbonate 87.83
    cyrene 102.66
    2-ethoxyethyl acetate 87.22
    2-ethylhexyl acetate 57.96
    1,2,4-trichlorobenzene 96.95
    4-methylpyridine 181.36
    dibutyl ether 24.04
    2,6-dimethyl-4-heptanol 17.77
    DEF 126.96
    dimethyl isosorbide 127.24
    tetrachloroethylene 131.62
    eugenol 84.03
    triacetin 58.78
    span 80 56.31
    1,4-butanediol 47.77
    1,1-dichloroethane 117.56
    2-methyl-1-pentanol 74.31
    methyl formate 135.04
    2-methyl-1-butanol 89.75
    n-decane 1.11
    butyronitrile 68.2
    3,7-dimethyl-1-octanol 28.74
    1-chlorooctane 10.6
    1-chlorotetradecane 4.23
    n-nonane 0.89
    undecane 0.91
    tert-butylcyclohexane 2.98
    cyclooctane 0.5
    cyclopentanol 68.31
    tetrahydropyran 114.5
    tert-amyl methyl ether 64.98
    2,5,8-trioxanonane 127.61
    1-hexene 14.46
    2-isopropoxyethanol 110.22
    2,2,2-trifluoroethanol 55.69
    methyl butyrate 100.14

    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