3-(propan-2-yl)-1H-indole

Overview IFRA Request a quote

  • Identifiers

    CAS number
    16886-00-3

    Molecular formula
    C11H13N

    SMILES
    CC(C)C1=CNC2=CC=CC=C21

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Animal 53.13%
    Earthy 51.31%
    Leathery 45.63%
    Green 39.27%
    Herbal 35.04%
    Burnt 34.54%
    Phenolic 33.67%
    Fruity 30.94%
    Musty 30.1%
    Leafy 29.68%

     

    Flavor
    Herbal 39.14%
    Bitter 31.64%
    Green 29.95%
    Woody 28.0%
    Musty 26.51%
    Pepper 24.12%
    Earthy 23.94%
    Wood 23.12%
    Green pepper 21.96%
    Syrup 21.83%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.59 (neutral)

    Molecular weight
    159.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    280°C

    Flash point

    • 135.17 ˚C est.

  • Synonyms

    • 3-isopropyl-1H-indole
    • 16886-00-3
    • 3-(propan-2-yl)-1H-indole
    • 1H-Indole,3-(1-methylethyl)-(9CI)
    • 3-propan-2-yl-1H-indole
    • 3-isopropylindole
    • 3-Isopropylindol
    • 3-isopropyl indole
    • MFCD18809041
    • SCHEMBL255420
    • 3-(1-Methylethyl)-1H-indole
    • ZFDQHODXVZRPFG-UHFFFAOYSA-N
    • RAA88600
    • AKOS027399990
    • AS-76709
    • CS-0163316
    • D94911
    • EN300-184005
    • Z1262562313
    • 845-527-4

  • Applications

    3-(propan-2-yl)-1H-indole, CAS 16886-00-3, is primarily considered as an aromatic indole scaffold and a potential odorant source for research and industry. In fragrance and cosmetics/personal care, it may be used as a fragrance ingredient or fragrance intermediate in formulations. In household products, it may serve as a fragrance component. In pharmaceutical and agricultural research, it may be employed as a synthetic intermediate for indole-based compounds. In broader industrial manufacturing, it is evaluated as a versatile precursor for organic synthesis and materials applications, subject to regulatory constraints and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 497.56
    methanol 378.48
    isopropanol 353.62
    water 0.34
    ethyl acetate 529.72
    n-propanol 383.52
    acetone 1211.88
    n-butanol 376.98
    acetonitrile 521.66
    DMF 1086.74
    toluene 182.06
    isobutanol 303.12
    1,4-dioxane 856.46
    methyl acetate 521.65
    THF 1942.13
    2-butanone 619.28
    n-pentanol 273.64
    sec-butanol 276.54
    n-hexane 105.04
    ethylene glycol 41.96
    NMP 457.23
    cyclohexane 92.57
    DMSO 560.65
    n-butyl acetate 617.81
    n-octanol 201.77
    chloroform 799.69
    n-propyl acetate 364.75
    acetic acid 216.27
    dichloromethane 916.55
    cyclohexanone 712.9
    propylene glycol 72.96
    isopropyl acetate 271.66
    DMAc 435.47
    2-ethoxyethanol 266.59
    isopentanol 285.87
    n-heptane 93.53
    ethyl formate 399.19
    1,2-dichloroethane 538.01
    n-hexanol 453.7
    2-methoxyethanol 413.2
    isobutyl acetate 284.97
    tetrachloromethane 160.94
    n-pentyl acetate 289.21
    transcutol 502.21
    n-heptanol 187.22
    ethylbenzene 133.18
    MIBK 289.79
    2-propoxyethanol 482.8
    tert-butanol 323.59
    MTBE 379.4
    2-butoxyethanol 223.37
    propionic acid 218.52
    o-xylene 100.63
    formic acid 38.39
    diethyl ether 574.96
    m-xylene 128.39
    p-xylene 178.1
    chlorobenzene 250.79
    dimethyl carbonate 192.9
    n-octane 46.76
    formamide 96.52
    cyclopentanone 1118.74
    2-pentanone 618.69
    anisole 220.0
    cyclopentyl methyl ether 568.25
    gamma-butyrolactone 963.83
    1-methoxy-2-propanol 332.13
    pyridine 534.04
    3-pentanone 391.87
    furfural 407.99
    n-dodecane 32.96
    diethylene glycol 211.86
    diisopropyl ether 144.78
    tert-amyl alcohol 235.49
    acetylacetone 438.14
    n-hexadecane 37.12
    acetophenone 183.73
    methyl propionate 434.45
    isopentyl acetate 436.81
    trichloroethylene 717.51
    n-nonanol 165.69
    cyclohexanol 234.21
    benzyl alcohol 144.12
    2-ethylhexanol 244.46
    isooctanol 144.95
    dipropyl ether 422.14
    1,2-dichlorobenzene 172.97
    ethyl lactate 111.95
    propylene carbonate 446.02
    n-methylformamide 419.52
    2-pentanol 244.31
    n-pentane 80.66
    1-propoxy-2-propanol 344.16
    1-methoxy-2-propyl acetate 323.92
    2-(2-methoxypropoxy) propanol 165.66
    mesitylene 81.04
    ε-caprolactone 462.83
    p-cymene 104.18
    epichlorohydrin 863.9
    1,1,1-trichloroethane 415.01
    2-aminoethanol 100.71
    morpholine-4-carbaldehyde 454.87
    sulfolane 587.98
    2,2,4-trimethylpentane 32.63
    2-methyltetrahydrofuran 915.24
    n-hexyl acetate 374.51
    isooctane 28.5
    2-(2-butoxyethoxy)ethanol 247.93
    sec-butyl acetate 202.25
    tert-butyl acetate 243.76
    decalin 46.8
    glycerin 69.57
    diglyme 435.04
    acrylic acid 144.6
    isopropyl myristate 139.89
    n-butyric acid 319.5
    acetyl acetate 217.12
    di(2-ethylhexyl) phthalate 104.89
    ethyl propionate 270.5
    nitromethane 515.74
    1,2-diethoxyethane 444.13
    benzonitrile 217.17
    trioctyl phosphate 96.33
    1-bromopropane 435.47
    gamma-valerolactone 749.93
    n-decanol 131.51
    triethyl phosphate 104.1
    4-methyl-2-pentanol 136.73
    propionitrile 434.33
    vinylene carbonate 339.25
    1,1,2-trichlorotrifluoroethane 207.73
    DMS 228.36
    cumene 100.88
    2-octanol 145.5
    2-hexanone 381.06
    octyl acetate 180.26
    limonene 149.14
    1,2-dimethoxyethane 628.04
    ethyl orthosilicate 101.14
    tributyl phosphate 113.27
    diacetone alcohol 206.82
    N,N-dimethylaniline 148.92
    acrylonitrile 417.38
    aniline 171.18
    1,3-propanediol 186.5
    bromobenzene 267.75
    dibromomethane 629.41
    1,1,2,2-tetrachloroethane 447.34
    2-methyl-cyclohexyl acetate 192.76
    tetrabutyl urea 152.75
    diisobutyl methanol 119.9
    2-phenylethanol 201.66
    styrene 151.05
    dioctyl adipate 157.92
    dimethyl sulfate 191.25
    ethyl butyrate 315.74
    methyl lactate 117.03
    butyl lactate 152.13
    diethyl carbonate 184.85
    propanediol butyl ether 165.75
    triethyl orthoformate 179.82
    p-tert-butyltoluene 95.41
    methyl 4-tert-butylbenzoate 162.61
    morpholine 791.68
    tert-butylamine 234.42
    n-dodecanol 107.97
    dimethoxymethane 710.14
    ethylene carbonate 330.59
    cyrene 160.31
    2-ethoxyethyl acetate 306.24
    2-ethylhexyl acetate 342.0
    1,2,4-trichlorobenzene 171.88
    4-methylpyridine 441.3
    dibutyl ether 328.53
    2,6-dimethyl-4-heptanol 119.9
    DEF 441.79
    dimethyl isosorbide 313.74
    tetrachloroethylene 329.37
    eugenol 156.24
    triacetin 190.01
    span 80 163.3
    1,4-butanediol 91.43
    1,1-dichloroethane 544.06
    2-methyl-1-pentanol 215.35
    methyl formate 407.48
    2-methyl-1-butanol 258.36
    n-decane 56.28
    butyronitrile 505.46
    3,7-dimethyl-1-octanol 155.44
    1-chlorooctane 178.58
    1-chlorotetradecane 68.66
    n-nonane 58.77
    undecane 41.67
    tert-butylcyclohexane 48.66
    cyclooctane 32.75
    cyclopentanol 331.22
    tetrahydropyran 903.55
    tert-amyl methyl ether 226.21
    2,5,8-trioxanonane 278.9
    1-hexene 335.64
    2-isopropoxyethanol 208.47
    2,2,2-trifluoroethanol 74.02
    methyl butyrate 382.23

    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