4-Methylindole

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  • Identifiers

    CAS number
    16096-32-5

    Molecular formula
    C9H9N

    SMILES
    CC1=C2C=CNC2=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 80.8%
    Animal 66.65%
    Sweet 42.14%
    Fruity 41.58%
    Neroli 37.85%
    Leathery 37.54%
    Orange 35.58%
    Musty 34.57%
    Tobacco 34.5%
    Phenolic 31.77%

     

    Flavor
    Fecal 38.77%
    Animal 37.87%
    Very strong 27.69%
    Indole 27.64%
    Civet 27.51%
    Medicinal 26.89%
    Bitter 26.48%
    Phenolic 26.45%
    Mothball 26.35%
    Moth ball 25.72%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.22 (neutral)

    Molecular weight
    131.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    267°C

    Flash point

    • 124.49 ˚C est.

  • Synonyms

    • 4-Methylindole
    • 16096-32-5
    • 4-Methyl-1H-indole
    • Indole, 4-methyl-
    • UNII-3338387XEA
    • EINECS 240-262-5
    • 3338387XEA
    • DTXSID20167043
    • RefChem:99897
    • DTXCID3089534
    • 240-262-5
    • InChI=1/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H
    • PZOUSPYUWWUPPK-UHFFFAOYSA-N
    • 1H-Indole, 4-methyl-
    • 4-methyl-indole
    • MFCD00005668
    • 4-methyl indole
    • 1H-?Indole, 4-?methyl-
    • SCHEMBL65514
    • SCHEMBL67570
    • SCHEMBL68476
    • SCHEMBL317600
    • SCHEMBL539330
    • SCHEMBL1146511
    • SCHEMBL8809397
    • SCHEMBL29810241
    • ALBB-006050
    • BB_SC-06241
    • BBL027536
    • SBB048040
    • STK503688
    • AKOS000265516
    • AB00476
    • AC-1392
    • CS-W001971
    • FM00027
    • PS-3408
    • BP-10290
    • SY005776
    • DB-011384
    • M1745
    • NS00025248
    • ST50946604
    • EN300-39431
    • 096M325
    • F016242
    • Q27256216
    • Z384970526
    • 16096-32-5

  • Applications

    4-Methylindole (CAS 16096-32-5) is primarily used as an organic building block and intermediate in chemical synthesis. It is commonly evaluated as a precursor for heterocyclic compounds in pharmaceutical and agrochemical development, enabling access to substituted indole frameworks. It also serves as a starting material for the synthesis of dyes and pigment precursors. In polymer and materials chemistry, 4-Methylindole can be used to prepare functionalized indole-based monomers and crosslinking agents for specialty polymers. Additionally, indole derivatives are explored in fragrance chemistry as odor-active ingredients or intermediates, so 4-Methylindole may be considered in fragrance formulation under suitable regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 401.1
    methanol 566.42
    isopropanol 225.05
    water 2.72
    ethyl acetate 159.55
    n-propanol 305.34
    acetone 290.52
    n-butanol 274.42
    acetonitrile 153.44
    DMF 277.71
    toluene 42.12
    isobutanol 212.54
    1,4-dioxane 329.46
    methyl acetate 148.01
    THF 887.94
    2-butanone 199.75
    n-pentanol 230.32
    sec-butanol 189.82
    n-hexane 43.38
    ethylene glycol 65.01
    NMP 172.41
    cyclohexane 18.03
    DMSO 268.17
    n-butyl acetate 93.86
    n-octanol 55.04
    chloroform 173.16
    n-propyl acetate 85.18
    acetic acid 178.79
    dichloromethane 183.01
    cyclohexanone 183.87
    propylene glycol 65.13
    isopropyl acetate 80.28
    DMAc 135.98
    2-ethoxyethanol 265.6
    isopentanol 203.08
    n-heptane 26.32
    ethyl formate 99.73
    1,2-dichloroethane 132.39
    n-hexanol 173.12
    2-methoxyethanol 391.1
    isobutyl acetate 68.52
    tetrachloromethane 38.51
    n-pentyl acetate 71.11
    transcutol 482.45
    n-heptanol 69.64
    ethylbenzene 20.34
    MIBK 109.63
    2-propoxyethanol 262.95
    tert-butanol 182.03
    MTBE 173.04
    2-butoxyethanol 125.83
    propionic acid 120.38
    o-xylene 22.88
    formic acid 113.29
    diethyl ether 346.58
    m-xylene 30.6
    p-xylene 27.14
    chlorobenzene 55.13
    dimethyl carbonate 66.15
    n-octane 10.0
    formamide 179.77
    cyclopentanone 317.57
    2-pentanone 195.98
    anisole 71.81
    cyclopentyl methyl ether 259.19
    gamma-butyrolactone 279.72
    1-methoxy-2-propanol 236.22
    pyridine 164.11
    3-pentanone 134.3
    furfural 150.65
    n-dodecane 6.56
    diethylene glycol 169.14
    diisopropyl ether 68.97
    tert-amyl alcohol 144.88
    acetylacetone 127.76
    n-hexadecane 7.2
    acetophenone 53.89
    methyl propionate 141.5
    isopentyl acetate 92.04
    trichloroethylene 165.88
    n-nonanol 53.26
    cyclohexanol 110.39
    benzyl alcohol 63.3
    2-ethylhexanol 81.13
    isooctanol 58.06
    dipropyl ether 140.52
    1,2-dichlorobenzene 43.85
    ethyl lactate 40.79
    propylene carbonate 101.92
    n-methylformamide 202.08
    2-pentanol 165.93
    n-pentane 38.69
    1-propoxy-2-propanol 143.07
    1-methoxy-2-propyl acetate 100.26
    2-(2-methoxypropoxy) propanol 99.98
    mesitylene 20.45
    ε-caprolactone 135.96
    p-cymene 20.64
    epichlorohydrin 328.77
    1,1,1-trichloroethane 90.9
    2-aminoethanol 147.53
    morpholine-4-carbaldehyde 189.23
    sulfolane 210.81
    2,2,4-trimethylpentane 13.91
    2-methyltetrahydrofuran 421.05
    n-hexyl acetate 88.66
    isooctane 12.27
    2-(2-butoxyethoxy)ethanol 158.7
    sec-butyl acetate 57.71
    tert-butyl acetate 89.67
    decalin 11.06
    glycerin 83.14
    diglyme 225.63
    acrylic acid 85.41
    isopropyl myristate 43.47
    n-butyric acid 167.96
    acetyl acetate 59.38
    di(2-ethylhexyl) phthalate 39.78
    ethyl propionate 75.05
    nitromethane 226.78
    1,2-diethoxyethane 212.83
    benzonitrile 55.78
    trioctyl phosphate 31.47
    1-bromopropane 123.97
    gamma-valerolactone 262.98
    n-decanol 42.29
    triethyl phosphate 36.74
    4-methyl-2-pentanol 86.96
    propionitrile 144.72
    vinylene carbonate 86.09
    1,1,2-trichlorotrifluoroethane 104.09
    DMS 65.19
    cumene 20.78
    2-octanol 44.66
    2-hexanone 122.51
    octyl acetate 54.03
    limonene 35.28
    1,2-dimethoxyethane 297.53
    ethyl orthosilicate 40.0
    tributyl phosphate 39.49
    diacetone alcohol 106.43
    N,N-dimethylaniline 48.64
    acrylonitrile 124.35
    aniline 74.78
    1,3-propanediol 204.06
    bromobenzene 45.27
    dibromomethane 131.31
    1,1,2,2-tetrachloroethane 113.4
    2-methyl-cyclohexyl acetate 60.91
    tetrabutyl urea 47.57
    diisobutyl methanol 45.41
    2-phenylethanol 69.77
    styrene 25.85
    dioctyl adipate 51.13
    dimethyl sulfate 66.73
    ethyl butyrate 67.49
    methyl lactate 57.13
    butyl lactate 51.01
    diethyl carbonate 43.5
    propanediol butyl ether 74.97
    triethyl orthoformate 54.12
    p-tert-butyltoluene 20.37
    methyl 4-tert-butylbenzoate 60.49
    morpholine 377.85
    tert-butylamine 125.13
    n-dodecanol 33.72
    dimethoxymethane 332.78
    ethylene carbonate 81.13
    cyrene 81.98
    2-ethoxyethyl acetate 107.43
    2-ethylhexyl acetate 70.67
    1,2,4-trichlorobenzene 48.51
    4-methylpyridine 116.62
    dibutyl ether 87.61
    2,6-dimethyl-4-heptanol 45.41
    DEF 150.41
    dimethyl isosorbide 144.67
    tetrachloroethylene 91.01
    eugenol 69.89
    triacetin 66.07
    span 80 78.16
    1,4-butanediol 98.7
    1,1-dichloroethane 119.92
    2-methyl-1-pentanol 169.57
    methyl formate 129.3
    2-methyl-1-butanol 200.45
    n-decane 10.69
    butyronitrile 158.26
    3,7-dimethyl-1-octanol 59.96
    1-chlorooctane 34.65
    1-chlorotetradecane 16.19
    n-nonane 10.88
    undecane 8.05
    tert-butylcyclohexane 13.96
    cyclooctane 8.43
    cyclopentanol 161.75
    tetrahydropyran 354.19
    tert-amyl methyl ether 122.72
    2,5,8-trioxanonane 164.22
    1-hexene 121.78
    2-isopropoxyethanol 166.16
    2,2,2-trifluoroethanol 53.82
    methyl butyrate 86.18

    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