3-Benzyl-1H-indole

Overview IFRA Request a quote

  • Identifiers

    CAS number
    16886-10-5

    Molecular formula
    C15H13N

    SMILES
    C1=CC=C(C=C1)CC2=CNC3=CC=CC=C32

  • Odor profile

    Fragrance
    Floral 75.01%
    Fruity 55.25%
    Rose 46.02%
    Animal 45.63%
    Geranium 32.12%
    Orange 31.07%
    Honey 30.39%
    Earthy 30.31%
    Neroli 29.91%
    Metallic 29.17%

     

    Flavor
    Rose 31.87%
    Bitter 30.1%
    Animal 29.8%
    Floral 29.41%
    Geranium 27.94%
    Fruity 27.31%
    Green 26.19%
    Balsam 26.04%
    Honey 25.06%
    Moth ball 24.5%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    7.48 (neutral)

    Molecular weight
    207.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    394°C

    Flash point

    • 185.82 ˚C est.

    Solubility expt.

    • 6.7 [ug/mL] (The mean of the results at pH 7.4)

  • Synonyms

    • 3-Benzyl-1H-indole
    • 16886-10-5
    • 3-benzylindole
    • 1H-Indole, 3-(phenylmethyl)-
    • 3-(Phenylmethyl)-1H-indole
    • NSC26860
    • Cambridge id 5102109
    • MLS001211218
    • SCHEMBL553605
    • CHEMBL1457426
    • DTXSID50937559
    • HNUYRDWMYRCVNO-UHFFFAOYSA-N
    • HMS2848J08
    • NSC63803
    • NSC-26860
    • NSC-63803
    • STK255530
    • AKOS000640044
    • CCG-104488
    • SMR000516515
    • DB-064709
    • G69521
    • SR-01000404053
    • SR-01000404053-1

  • Applications

    3-Benzyl-1H-indole, CAS 16886-10-5, is typically used as an intermediate in organic synthesis and as a versatile indole scaffold for building more complex molecules for pharmaceutical research and materials development. In fragrance and cosmetics, it can serve as an aroma ingredient or fragrance intermediate for perfumery and personal care formulations. In the pharmaceutical and medicinal chemistry arena, it is commonly evaluated as a synthetic intermediate for developing indole-based compounds. In materials science, it can be used as a building block for dyes, fluorophores, and functional polymers, including coatings and inks. In research contexts related to electronics and optical materials, it may be explored as a scaffold for organic electronic materials and optical probes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 38.42
    methanol 52.86
    isopropanol 13.64
    water 0.03
    ethyl acetate 55.01
    n-propanol 30.52
    acetone 47.62
    n-butanol 26.95
    acetonitrile 17.81
    DMF 60.55
    toluene 9.98
    isobutanol 16.65
    1,4-dioxane 83.79
    methyl acetate 40.59
    THF 187.51
    2-butanone 52.44
    n-pentanol 25.48
    sec-butanol 17.37
    n-hexane 1.43
    ethylene glycol 8.32
    NMP 15.51
    cyclohexane 0.82
    DMSO 36.47
    n-butyl acetate 21.84
    n-octanol 6.07
    chloroform 43.43
    n-propyl acetate 25.75
    acetic acid 21.52
    dichloromethane 45.19
    cyclohexanone 30.72
    propylene glycol 11.96
    isopropyl acetate 29.29
    DMAc 80.5
    2-ethoxyethanol 68.97
    isopentanol 22.94
    n-heptane 1.48
    ethyl formate 20.98
    1,2-dichloroethane 34.19
    n-hexanol 18.85
    2-methoxyethanol 87.01
    isobutyl acetate 24.91
    tetrachloromethane 3.28
    n-pentyl acetate 16.71
    transcutol 295.17
    n-heptanol 8.82
    ethylbenzene 9.38
    MIBK 30.13
    2-propoxyethanol 54.57
    tert-butanol 14.43
    MTBE 30.51
    2-butoxyethanol 25.95
    propionic acid 15.23
    o-xylene 5.7
    formic acid 10.25
    diethyl ether 57.14
    m-xylene 6.29
    p-xylene 9.97
    chlorobenzene 11.87
    dimethyl carbonate 28.26
    n-octane 0.85
    formamide 25.13
    cyclopentanone 49.77
    2-pentanone 42.93
    anisole 44.2
    cyclopentyl methyl ether 33.36
    gamma-butyrolactone 50.34
    1-methoxy-2-propanol 52.99
    pyridine 65.64
    3-pentanone 36.71
    furfural 43.91
    n-dodecane 0.77
    diethylene glycol 43.14
    diisopropyl ether 10.3
    tert-amyl alcohol 17.26
    acetylacetone 50.44
    n-hexadecane 0.86
    acetophenone 28.58
    methyl propionate 46.15
    isopentyl acetate 26.96
    trichloroethylene 70.44
    n-nonanol 7.65
    cyclohexanol 9.35
    benzyl alcohol 25.37
    2-ethylhexanol 12.59
    isooctanol 8.72
    dipropyl ether 27.22
    1,2-dichlorobenzene 12.26
    ethyl lactate 14.97
    propylene carbonate 25.17
    n-methylformamide 28.39
    2-pentanol 15.44
    n-pentane 0.98
    1-propoxy-2-propanol 30.73
    1-methoxy-2-propyl acetate 39.85
    2-(2-methoxypropoxy) propanol 43.3
    mesitylene 4.14
    ε-caprolactone 29.41
    p-cymene 5.85
    epichlorohydrin 103.65
    1,1,1-trichloroethane 16.04
    2-aminoethanol 21.35
    morpholine-4-carbaldehyde 49.72
    sulfolane 35.0
    2,2,4-trimethylpentane 1.35
    2-methyltetrahydrofuran 54.77
    n-hexyl acetate 19.77
    isooctane 0.92
    2-(2-butoxyethoxy)ethanol 60.28
    sec-butyl acetate 24.16
    tert-butyl acetate 31.06
    decalin 1.51
    glycerin 19.53
    diglyme 124.28
    acrylic acid 13.29
    isopropyl myristate 12.03
    n-butyric acid 27.4
    acetyl acetate 23.67
    di(2-ethylhexyl) phthalate 13.06
    ethyl propionate 30.25
    nitromethane 48.87
    1,2-diethoxyethane 82.18
    benzonitrile 13.28
    trioctyl phosphate 7.42
    1-bromopropane 17.83
    gamma-valerolactone 67.72
    n-decanol 6.5
    triethyl phosphate 15.3
    4-methyl-2-pentanol 12.88
    propionitrile 20.12
    vinylene carbonate 24.71
    1,1,2-trichlorotrifluoroethane 46.02
    DMS 28.13
    cumene 8.26
    2-octanol 5.15
    2-hexanone 29.56
    octyl acetate 12.82
    limonene 6.85
    1,2-dimethoxyethane 120.12
    ethyl orthosilicate 16.65
    tributyl phosphate 10.51
    diacetone alcohol 30.81
    N,N-dimethylaniline 24.74
    acrylonitrile 23.79
    aniline 17.39
    1,3-propanediol 28.35
    bromobenzene 10.88
    dibromomethane 21.04
    1,1,2,2-tetrachloroethane 44.5
    2-methyl-cyclohexyl acetate 20.91
    tetrabutyl urea 13.21
    diisobutyl methanol 9.14
    2-phenylethanol 21.48
    styrene 12.09
    dioctyl adipate 20.42
    dimethyl sulfate 25.6
    ethyl butyrate 23.8
    methyl lactate 18.54
    butyl lactate 14.68
    diethyl carbonate 18.52
    propanediol butyl ether 19.12
    triethyl orthoformate 21.67
    p-tert-butyltoluene 6.03
    methyl 4-tert-butylbenzoate 24.13
    morpholine 84.7
    tert-butylamine 8.73
    n-dodecanol 5.42
    dimethoxymethane 114.47
    ethylene carbonate 18.68
    cyrene 27.52
    2-ethoxyethyl acetate 43.5
    2-ethylhexyl acetate 20.51
    1,2,4-trichlorobenzene 16.1
    4-methylpyridine 29.79
    dibutyl ether 19.81
    2,6-dimethyl-4-heptanol 9.14
    DEF 39.49
    dimethyl isosorbide 62.22
    tetrachloroethylene 29.09
    eugenol 27.98
    triacetin 30.43
    span 80 26.0
    1,4-butanediol 12.43
    1,1-dichloroethane 17.98
    2-methyl-1-pentanol 27.73
    methyl formate 20.69
    2-methyl-1-butanol 22.34
    n-decane 1.17
    butyronitrile 20.26
    3,7-dimethyl-1-octanol 10.07
    1-chlorooctane 5.21
    1-chlorotetradecane 2.8
    n-nonane 0.93
    undecane 0.9
    tert-butylcyclohexane 1.81
    cyclooctane 0.46
    cyclopentanol 10.29
    tetrahydropyran 54.06
    tert-amyl methyl ether 27.45
    2,5,8-trioxanonane 85.77
    1-hexene 10.71
    2-isopropoxyethanol 43.23
    2,2,2-trifluoroethanol 7.36
    methyl butyrate 29.91

    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