1H-Indole, 6-methyl-

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  • Identifiers

    CAS number
    3420-02-8

    Molecular formula
    C9H9N

    SMILES
    CC1=CC2=C(C=C1)C=CN2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 78.92%
    Animal 67.97%
    Sweet 40.32%
    Leathery 38.74%
    Fruity 38.25%
    Tobacco 35.79%
    Neroli 34.62%
    Woody 34.32%
    Phenolic 33.6%
    Musty 32.67%

     

    Flavor
    Fecal 38.55%
    Animal 36.79%
    Phenolic 29.23%
    Medicinal 28.99%
    Plastic 27.86%
    Very strong 27.2%
    Indole 27.01%
    Civet 26.89%
    Tobacco 25.64%
    Moth ball 25.48%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    6.8 (neutral)

    Molecular weight
    131.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    262°C

    Flash point

    • 120.88 ˚C est.

  • Synonyms

    • 6-Methyl-1H-indole
    • 3420-02-8
    • 1H-Indole, 6-methyl-
    • 6-Methyl-H-indole
    • QTM6OJZ56S
    • DTXSID00187789
    • RefChem:438697
    • DTXCID10110280
    • 625-234-6
    • InChI=1/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H
    • 6-Methylindole
    • 6-Methyl indole
    • MFCD00005682
    • Indole, 6-methyl-
    • 6-METHYL-INDOLE
    • 6-Methylindole, 97%
    • UNII-QTM6OJZ56S
    • 6-Methyl-1H-indole #
    • SCHEMBL11994
    • SCHEMBL207188
    • SCHEMBL207189
    • SCHEMBL317605
    • SCHEMBL323548
    • orb2940377
    • orb3023677
    • orb3025972
    • SCHEMBL4126650
    • SCHEMBL9537298
    • SCHEMBL29556250
    • CHEBI:229031
    • ALBB-005930
    • SBB047999
    • STK503629
    • AKOS004116725
    • AC-7335
    • CS-W007349
    • EBC-612960
    • HY-W007349
    • PB25888
    • PS-4226
    • SB36712
    • SY005773
    • DB-007180
    • M1430
    • NS00015803
    • ST50946571
    • EN300-39430
    • 420M028
    • F016244
    • Q63398396
    • Z384970524
    • 3420-02-8

  • Applications

    1H-Indole, 6-methyl- (CAS 3420-02-8) is primarily used as a synthetic intermediate and as a fragrance note in perfumery and cosmetics; in pharmaceuticals, it serves as a building block for indole-based compounds; in polymers and materials R&D, indole derivatives are explored as precursors for polyindole and related heterocyclic polymers and conductive materials; in agriculture, it may serve as an intermediate in the synthesis of agrochemical active substances.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 160.03
    methanol 111.2
    isopropanol 133.35
    water 0.73
    ethyl acetate 134.9
    n-propanol 152.36
    acetone 272.47
    n-butanol 133.64
    acetonitrile 109.88
    DMF 238.83
    toluene 14.28
    isobutanol 117.07
    1,4-dioxane 271.88
    methyl acetate 168.61
    THF 491.37
    2-butanone 215.57
    n-pentanol 128.8
    sec-butanol 125.57
    n-hexane 17.03
    ethylene glycol 34.12
    NMP 144.35
    cyclohexane 4.19
    DMSO 223.04
    n-butyl acetate 110.09
    n-octanol 75.57
    chloroform 114.28
    n-propyl acetate 109.71
    acetic acid 82.46
    dichloromethane 94.2
    cyclohexanone 143.4
    propylene glycol 55.72
    isopropyl acetate 77.37
    DMAc 171.28
    2-ethoxyethanol 175.39
    isopentanol 113.32
    n-heptane 14.22
    ethyl formate 68.26
    1,2-dichloroethane 68.33
    n-hexanol 162.02
    2-methoxyethanol 211.11
    isobutyl acetate 91.18
    tetrachloromethane 22.27
    n-pentyl acetate 77.46
    transcutol 336.46
    n-heptanol 77.1
    ethylbenzene 21.85
    MIBK 100.21
    2-propoxyethanol 261.6
    tert-butanol 142.3
    MTBE 138.92
    2-butoxyethanol 130.47
    propionic acid 89.26
    o-xylene 15.32
    formic acid 26.43
    diethyl ether 149.98
    m-xylene 18.23
    p-xylene 33.83
    chlorobenzene 32.85
    dimethyl carbonate 65.88
    n-octane 8.8
    formamide 45.22
    cyclopentanone 251.76
    2-pentanone 157.5
    anisole 84.73
    cyclopentyl methyl ether 139.54
    gamma-butyrolactone 227.49
    1-methoxy-2-propanol 195.17
    pyridine 90.56
    3-pentanone 116.8
    furfural 116.5
    n-dodecane 8.31
    diethylene glycol 164.16
    diisopropyl ether 44.84
    tert-amyl alcohol 122.6
    acetylacetone 133.92
    n-hexadecane 8.8
    acetophenone 66.1
    methyl propionate 125.38
    isopentyl acetate 99.3
    trichloroethylene 114.47
    n-nonanol 67.45
    cyclohexanol 64.4
    benzyl alcohol 60.37
    2-ethylhexanol 82.96
    isooctanol 66.01
    dipropyl ether 106.5
    1,2-dichlorobenzene 33.63
    ethyl lactate 56.54
    propylene carbonate 95.92
    n-methylformamide 100.77
    2-pentanol 100.17
    n-pentane 9.11
    1-propoxy-2-propanol 161.55
    1-methoxy-2-propyl acetate 106.89
    2-(2-methoxypropoxy) propanol 112.6
    mesitylene 13.93
    ε-caprolactone 117.12
    p-cymene 22.65
    epichlorohydrin 230.12
    1,1,1-trichloroethane 72.05
    2-aminoethanol 73.51
    morpholine-4-carbaldehyde 169.39
    sulfolane 193.34
    2,2,4-trimethylpentane 9.49
    2-methyltetrahydrofuran 249.03
    n-hexyl acetate 109.76
    isooctane 9.06
    2-(2-butoxyethoxy)ethanol 159.16
    sec-butyl acetate 72.89
    tert-butyl acetate 81.88
    decalin 8.26
    glycerin 77.41
    diglyme 224.96
    acrylic acid 62.62
    isopropyl myristate 51.02
    n-butyric acid 110.27
    acetyl acetate 56.22
    di(2-ethylhexyl) phthalate 45.93
    ethyl propionate 92.59
    nitromethane 172.19
    1,2-diethoxyethane 144.62
    benzonitrile 45.87
    trioctyl phosphate 39.05
    1-bromopropane 54.64
    gamma-valerolactone 226.33
    n-decanol 55.9
    triethyl phosphate 39.69
    4-methyl-2-pentanol 73.88
    propionitrile 90.14
    vinylene carbonate 72.54
    1,1,2-trichlorotrifluoroethane 98.84
    DMS 82.62
    cumene 25.47
    2-octanol 58.39
    2-hexanone 136.64
    octyl acetate 63.11
    limonene 31.15
    1,2-dimethoxyethane 263.52
    ethyl orthosilicate 40.2
    tributyl phosphate 44.99
    diacetone alcohol 109.8
    N,N-dimethylaniline 59.36
    acrylonitrile 88.73
    aniline 39.74
    1,3-propanediol 105.87
    bromobenzene 26.92
    dibromomethane 59.42
    1,1,2,2-tetrachloroethane 94.66
    2-methyl-cyclohexyl acetate 65.41
    tetrabutyl urea 56.57
    diisobutyl methanol 47.75
    2-phenylethanol 80.01
    styrene 22.67
    dioctyl adipate 58.47
    dimethyl sulfate 83.95
    ethyl butyrate 72.48
    methyl lactate 68.15
    butyl lactate 66.31
    diethyl carbonate 50.25
    propanediol butyl ether 106.62
    triethyl orthoformate 53.87
    p-tert-butyltoluene 23.42
    methyl 4-tert-butylbenzoate 73.47
    morpholine 248.14
    tert-butylamine 86.59
    n-dodecanol 45.65
    dimethoxymethane 213.29
    ethylene carbonate 66.0
    cyrene 94.85
    2-ethoxyethyl acetate 101.44
    2-ethylhexyl acetate 76.39
    1,2,4-trichlorobenzene 41.5
    4-methylpyridine 76.2
    dibutyl ether 85.52
    2,6-dimethyl-4-heptanol 47.75
    DEF 119.22
    dimethyl isosorbide 150.12
    tetrachloroethylene 60.74
    eugenol 86.94
    triacetin 78.84
    span 80 96.59
    1,4-butanediol 64.78
    1,1-dichloroethane 83.19
    2-methyl-1-pentanol 109.1
    methyl formate 84.55
    2-methyl-1-butanol 109.17
    n-decane 12.15
    butyronitrile 88.44
    3,7-dimethyl-1-octanol 69.95
    1-chlorooctane 43.27
    1-chlorotetradecane 20.09
    n-nonane 11.78
    undecane 9.79
    tert-butylcyclohexane 13.22
    cyclooctane 2.53
    cyclopentanol 100.58
    tetrahydropyran 184.88
    tert-amyl methyl ether 95.28
    2,5,8-trioxanonane 162.52
    1-hexene 66.26
    2-isopropoxyethanol 144.88
    2,2,2-trifluoroethanol 36.36
    methyl butyrate 107.85

    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