5-Methylindole

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  • Identifiers

    CAS number
    614-96-0

    Molecular formula
    C9H9N

    SMILES
    CC1=CC2=C(C=C1)NC=C2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 82.23%
    Animal 66.65%
    Sweet 45.45%
    Fruity 44.81%
    Neroli 38.16%
    Leathery 36.61%
    Orange 34.94%
    Tobacco 34.7%
    Phenolic 32.76%
    Woody 32.75%

     

    Flavor
    Fecal 39.81%
    Animal 36.24%
    Tobacco 31.08%
    Medicinal 28.16%
    Civet 27.93%
    Phenolic 27.84%
    Leather 27.36%
    Plastic 27.21%
    Very strong 26.99%
    Indole 26.98%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    6.98 (neutral)

    Molecular weight
    131.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point

    • 126.45 ˚C est.

  • Synonyms

    • 5-METHYLINDOLE
    • 614-96-0
    • 5-Methyl-1H-indole
    • 1H-Indole, 5-methyl-
    • 5-Methylindol
    • Indole, 5-methyl-
    • 5-methyl indole
    • MFCD00005680
    • NSC 522562
    • KT52363RI5
    • EINECS 210-400-9
    • NSC-522562
    • 916979-65-2
    • DTXSID6060638
    • UNII-KT52363RI5
    • 5-Methyl-indole; 5-Methyl-1H-indole; 5-Methylindol; NSC 522562;
    • 5-methyl-indole
    • 5- methyl indole
    • Indole, 2
    • 4b3d
    • 5-Methylindole, 99%
    • 5-Methyl-1H-indole #
    • Indole, 5-methyl-(8CI)
    • SCHEMBL30882
    • BIDD:GT0670
    • CHEMBL112462
    • DTXCID2043030
    • BDBM93042
    • ALBB-033002
    • BCP26520
    • BBL011007
    • NSC522562
    • STK802137
    • AKOS004119728
    • CG-0510
    • CS-W001972
    • FM32194
    • HY-W001972
    • PB24528
    • AC-16659
    • BP-11265
    • SY013930
    • DB-031752
    • M0348
    • NS00034705
    • EN300-62051
    • Q4639639
    • F8889-8320
    • Z979311300
    • InChI=1/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H
    • 210-400-9
    • 5MI

  • Applications

    5-Methylindole (CAS 614-96-0) is used primarily as an intermediate in organic synthesis to access indole-based compounds. In fragrance and cosmetics, it can act as an odor-active ingredient or fragrance intermediate. In pharmaceuticals, it serves as a building block for the synthesis of indole-based drug candidates. It is also explored in dyes and pigments chemistry as a precursor to indole-derived dyes. In specialty polymers and coatings, it can serve as a starting material to develop indole-based monomers or functional materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 136.67
    methanol 117.29
    isopropanol 103.06
    water 0.52
    ethyl acetate 111.92
    n-propanol 123.29
    acetone 200.26
    n-butanol 111.88
    acetonitrile 67.61
    DMF 206.55
    toluene 11.14
    isobutanol 92.89
    1,4-dioxane 202.9
    methyl acetate 127.22
    THF 362.75
    2-butanone 172.54
    n-pentanol 113.31
    sec-butanol 100.11
    n-hexane 7.5
    ethylene glycol 36.16
    NMP 105.3
    cyclohexane 1.88
    DMSO 153.36
    n-butyl acetate 95.61
    n-octanol 58.0
    chloroform 94.06
    n-propyl acetate 87.0
    acetic acid 59.01
    dichloromethane 79.72
    cyclohexanone 104.25
    propylene glycol 48.69
    isopropyl acetate 65.99
    DMAc 165.43
    2-ethoxyethanol 179.69
    isopentanol 97.76
    n-heptane 8.4
    ethyl formate 61.49
    1,2-dichloroethane 60.64
    n-hexanol 148.28
    2-methoxyethanol 222.34
    isobutyl acetate 76.44
    tetrachloromethane 17.94
    n-pentyl acetate 67.12
    transcutol 270.3
    n-heptanol 67.63
    ethylbenzene 17.67
    MIBK 83.96
    2-propoxyethanol 254.13
    tert-butanol 113.58
    MTBE 111.61
    2-butoxyethanol 122.8
    propionic acid 62.36
    o-xylene 11.91
    formic acid 24.03
    diethyl ether 107.91
    m-xylene 14.42
    p-xylene 26.51
    chlorobenzene 27.36
    dimethyl carbonate 58.84
    n-octane 5.55
    formamide 38.36
    cyclopentanone 188.81
    2-pentanone 135.84
    anisole 76.15
    cyclopentyl methyl ether 97.71
    gamma-butyrolactone 168.81
    1-methoxy-2-propanol 181.44
    pyridine 74.89
    3-pentanone 90.89
    furfural 103.89
    n-dodecane 5.25
    diethylene glycol 174.12
    diisopropyl ether 31.3
    tert-amyl alcohol 101.5
    acetylacetone 115.51
    n-hexadecane 5.6
    acetophenone 57.86
    methyl propionate 107.34
    isopentyl acetate 84.32
    trichloroethylene 100.6
    n-nonanol 52.67
    cyclohexanol 41.58
    benzyl alcohol 54.03
    2-ethylhexanol 73.2
    isooctanol 56.09
    dipropyl ether 83.9
    1,2-dichlorobenzene 27.25
    ethyl lactate 47.74
    propylene carbonate 74.55
    n-methylformamide 89.59
    2-pentanol 75.44
    n-pentane 4.23
    1-propoxy-2-propanol 145.27
    1-methoxy-2-propyl acetate 96.35
    2-(2-methoxypropoxy) propanol 98.25
    mesitylene 10.74
    ε-caprolactone 90.07
    p-cymene 19.22
    epichlorohydrin 193.2
    1,1,1-trichloroethane 54.08
    2-aminoethanol 71.0
    morpholine-4-carbaldehyde 147.77
    sulfolane 130.2
    2,2,4-trimethylpentane 5.51
    2-methyltetrahydrofuran 185.67
    n-hexyl acetate 88.03
    isooctane 5.31
    2-(2-butoxyethoxy)ethanol 136.03
    sec-butyl acetate 58.62
    tert-butyl acetate 67.34
    decalin 4.87
    glycerin 74.5
    diglyme 198.4
    acrylic acid 44.67
    isopropyl myristate 39.27
    n-butyric acid 87.86
    acetyl acetate 44.94
    di(2-ethylhexyl) phthalate 37.05
    ethyl propionate 75.82
    nitromethane 120.63
    1,2-diethoxyethane 117.18
    benzonitrile 39.37
    trioctyl phosphate 30.84
    1-bromopropane 43.35
    gamma-valerolactone 188.01
    n-decanol 42.79
    triethyl phosphate 33.43
    4-methyl-2-pentanol 57.33
    propionitrile 70.26
    vinylene carbonate 57.85
    1,1,2-trichlorotrifluoroethane 88.58
    DMS 64.02
    cumene 20.5
    2-octanol 46.7
    2-hexanone 115.2
    octyl acetate 49.51
    limonene 25.23
    1,2-dimethoxyethane 232.35
    ethyl orthosilicate 34.31
    tributyl phosphate 35.44
    diacetone alcohol 98.39
    N,N-dimethylaniline 48.33
    acrylonitrile 68.13
    aniline 31.13
    1,3-propanediol 102.64
    bromobenzene 22.37
    dibromomethane 48.54
    1,1,2,2-tetrachloroethane 77.59
    2-methyl-cyclohexyl acetate 54.45
    tetrabutyl urea 45.79
    diisobutyl methanol 38.79
    2-phenylethanol 75.9
    styrene 19.1
    dioctyl adipate 44.36
    dimethyl sulfate 70.27
    ethyl butyrate 62.88
    methyl lactate 56.08
    butyl lactate 55.88
    diethyl carbonate 41.54
    propanediol butyl ether 87.92
    triethyl orthoformate 46.07
    p-tert-butyltoluene 19.51
    methyl 4-tert-butylbenzoate 60.38
    morpholine 185.01
    tert-butylamine 63.29
    n-dodecanol 34.89
    dimethoxymethane 196.79
    ethylene carbonate 50.79
    cyrene 79.44
    2-ethoxyethyl acetate 88.77
    2-ethylhexyl acetate 63.79
    1,2,4-trichlorobenzene 33.81
    4-methylpyridine 64.53
    dibutyl ether 63.05
    2,6-dimethyl-4-heptanol 38.79
    DEF 100.18
    dimethyl isosorbide 124.92
    tetrachloroethylene 51.96
    eugenol 76.96
    triacetin 60.99
    span 80 77.39
    1,4-butanediol 60.76
    1,1-dichloroethane 66.08
    2-methyl-1-pentanol 95.95
    methyl formate 74.49
    2-methyl-1-butanol 94.32
    n-decane 7.93
    butyronitrile 72.47
    3,7-dimethyl-1-octanol 55.19
    1-chlorooctane 32.1
    1-chlorotetradecane 14.07
    n-nonane 7.53
    undecane 6.28
    tert-butylcyclohexane 8.02
    cyclooctane 1.33
    cyclopentanol 67.84
    tetrahydropyran 128.95
    tert-amyl methyl ether 79.73
    2,5,8-trioxanonane 142.26
    1-hexene 38.3
    2-isopropoxyethanol 139.36
    2,2,2-trifluoroethanol 27.67
    methyl butyrate 90.53

    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