(2-methyl-1-(3-methylbenzyl)-1H-indol-5-yl)(piperidin-1-yl)methanone

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  • Identifiers

    CAS number
    1234208-67-3

    Molecular formula
    C23H26N2O

    SMILES
    CC1=CC(=CC=C1)CN2C(=CC3=C2C=CC(=C3)C(=O)N4CCCCC4)C

    Safety labels

  • Odor profile

    Fragrance
    Animal 41.29%
    Grape 37.13%
    Floral 35.19%
    Neroli 33.95%
    Fruity 29.61%
    Sweet 24.83%
    Odorless 24.76%
    Honey 23.22%
    Orange 23.11%
    Musk 23.06%

     

    Flavor
    Bitter 80.72%
    Odorless 23.22%
    Animal 21.79%
    Very strong 21.31%
    Nitrile 20.89%
    Indole 20.85%
    Cedarleaf 20.45%
    Cereal 19.66%
    Lovage 19.64%
    Moth ball 19.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    7.77 (neutral)

    Molecular weight
    346.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    707°C

    Flash point

    • 237.6 ˚C est.

  • Synonyms

    • (2-methyl-1-(3-methylbenzyl)-1H-indol-5-yl)(piperidin-1-yl)methanone
    • 1234208-67-3
    • 1234208-67-3

  • Applications

    For (2-methyl-1-(3-methylbenzyl)-1H-indol-5-yl)(piperidin-1-yl)methanone, CAS 1234208-67-3, practical applications are primarily in pharmaceutical research and as a chemical synthesis intermediate: it serves as a building block for indole- and piperidine-derived compounds to explore biological activity, particularly for CNS-related targets; it provides a scaffold for library generation and structure-activity relationship (SAR) optimization; it can be used as a synthetic precursor to prepare amide-linked analogs and more complex derivatives; it is used in drug discovery and development in both industrial and academic settings, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 47.83
    methanol 54.71
    isopropanol 21.19
    water 0.06
    ethyl acetate 64.22
    n-propanol 49.52
    acetone 67.52
    n-butanol 54.85
    acetonitrile 20.45
    DMF 121.18
    toluene 67.46
    isobutanol 36.99
    1,4-dioxane 121.05
    methyl acetate 69.42
    THF 201.99
    2-butanone 108.65
    n-pentanol 42.56
    sec-butanol 37.84
    n-hexane 1.59
    ethylene glycol 5.02
    NMP 88.62
    cyclohexane 3.19
    DMSO 38.62
    n-butyl acetate 58.78
    n-octanol 6.97
    chloroform 588.84
    n-propyl acetate 58.96
    acetic acid 66.84
    dichloromethane 531.74
    cyclohexanone 146.86
    propylene glycol 10.41
    isopropyl acetate 47.39
    DMAc 212.02
    2-ethoxyethanol 87.5
    isopentanol 51.45
    n-heptane 0.76
    ethyl formate 46.46
    1,2-dichloroethane 244.26
    n-hexanol 27.35
    2-methoxyethanol 94.12
    isobutyl acetate 50.81
    tetrachloromethane 22.6
    n-pentyl acetate 39.85
    transcutol 312.99
    n-heptanol 14.83
    ethylbenzene 25.72
    MIBK 53.37
    2-propoxyethanol 86.92
    tert-butanol 18.12
    MTBE 34.83
    2-butoxyethanol 58.42
    propionic acid 39.95
    o-xylene 26.4
    formic acid 33.32
    diethyl ether 54.36
    m-xylene 27.67
    p-xylene 35.31
    chlorobenzene 117.28
    dimethyl carbonate 43.02
    n-octane 0.46
    formamide 49.16
    cyclopentanone 136.28
    2-pentanone 76.56
    anisole 63.16
    cyclopentyl methyl ether 62.55
    gamma-butyrolactone 128.51
    1-methoxy-2-propanol 65.08
    pyridine 183.64
    3-pentanone 70.56
    furfural 162.17
    n-dodecane 0.41
    diethylene glycol 52.47
    diisopropyl ether 10.36
    tert-amyl alcohol 30.1
    acetylacetone 84.32
    n-hexadecane 0.49
    acetophenone 70.86
    methyl propionate 62.83
    isopentyl acetate 64.31
    trichloroethylene 537.76
    n-nonanol 8.6
    cyclohexanol 39.75
    benzyl alcohol 70.94
    2-ethylhexanol 18.21
    isooctanol 15.47
    dipropyl ether 18.09
    1,2-dichlorobenzene 97.16
    ethyl lactate 31.92
    propylene carbonate 89.51
    n-methylformamide 51.22
    2-pentanol 26.55
    n-pentane 1.5
    1-propoxy-2-propanol 50.07
    1-methoxy-2-propyl acetate 75.73
    2-(2-methoxypropoxy) propanol 59.06
    mesitylene 10.85
    ε-caprolactone 124.22
    p-cymene 10.64
    epichlorohydrin 305.99
    1,1,1-trichloroethane 117.71
    2-aminoethanol 18.93
    morpholine-4-carbaldehyde 141.8
    sulfolane 103.85
    2,2,4-trimethylpentane 1.79
    2-methyltetrahydrofuran 104.22
    n-hexyl acetate 35.3
    isooctane 0.88
    2-(2-butoxyethoxy)ethanol 84.85
    sec-butyl acetate 48.1
    tert-butyl acetate 43.02
    decalin 2.13
    glycerin 20.01
    diglyme 161.81
    acrylic acid 41.5
    isopropyl myristate 14.79
    n-butyric acid 73.65
    acetyl acetate 44.75
    di(2-ethylhexyl) phthalate 26.91
    ethyl propionate 47.83
    nitromethane 101.8
    1,2-diethoxyethane 84.94
    benzonitrile 63.16
    trioctyl phosphate 13.41
    1-bromopropane 98.84
    gamma-valerolactone 222.93
    n-decanol 6.54
    triethyl phosphate 27.15
    4-methyl-2-pentanol 19.74
    propionitrile 34.79
    vinylene carbonate 92.54
    1,1,2-trichlorotrifluoroethane 155.9
    DMS 53.47
    cumene 15.49
    2-octanol 7.91
    2-hexanone 67.42
    octyl acetate 19.53
    limonene 12.22
    1,2-dimethoxyethane 131.63
    ethyl orthosilicate 27.46
    tributyl phosphate 19.18
    diacetone alcohol 48.84
    N,N-dimethylaniline 35.38
    acrylonitrile 46.98
    aniline 82.68
    1,3-propanediol 38.22
    bromobenzene 110.78
    dibromomethane 258.45
    1,1,2,2-tetrachloroethane 357.68
    2-methyl-cyclohexyl acetate 43.24
    tetrabutyl urea 23.63
    diisobutyl methanol 9.97
    2-phenylethanol 57.93
    styrene 36.3
    dioctyl adipate 31.41
    dimethyl sulfate 55.74
    ethyl butyrate 44.34
    methyl lactate 33.53
    butyl lactate 38.13
    diethyl carbonate 34.23
    propanediol butyl ether 32.5
    triethyl orthoformate 38.69
    p-tert-butyltoluene 8.91
    methyl 4-tert-butylbenzoate 47.02
    morpholine 146.5
    tert-butylamine 10.92
    n-dodecanol 4.95
    dimethoxymethane 107.05
    ethylene carbonate 72.65
    cyrene 62.65
    2-ethoxyethyl acetate 85.38
    2-ethylhexyl acetate 51.39
    1,2,4-trichlorobenzene 118.11
    4-methylpyridine 153.02
    dibutyl ether 14.44
    2,6-dimethyl-4-heptanol 9.97
    DEF 83.0
    dimethyl isosorbide 91.44
    tetrachloroethylene 202.27
    eugenol 57.69
    triacetin 52.26
    span 80 40.71
    1,4-butanediol 20.33
    1,1-dichloroethane 166.32
    2-methyl-1-pentanol 52.19
    methyl formate 43.72
    2-methyl-1-butanol 54.1
    n-decane 0.7
    butyronitrile 44.2
    3,7-dimethyl-1-octanol 12.16
    1-chlorooctane 5.58
    1-chlorotetradecane 2.3
    n-nonane 0.56
    undecane 0.51
    tert-butylcyclohexane 1.78
    cyclooctane 0.78
    cyclopentanol 31.04
    tetrahydropyran 111.45
    tert-amyl methyl ether 34.91
    2,5,8-trioxanonane 98.03
    1-hexene 14.19
    2-isopropoxyethanol 65.71
    2,2,2-trifluoroethanol 32.17
    methyl butyrate 68.1

    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