5-(2H-1,3-Benzodioxol-5-YL)-1-(piperidin-1-YL)pent-2-EN-1-one

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  • Identifiers

    CAS number
    23512-46-1

    Molecular formula
    C17H21NO3

    SMILES
    C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Spicy 43.56%
    Herbal 28.3%
    Meaty 26.24%
    Savory 26.18%
    Roasted 26.04%
    Jasmin 23.28%
    Animal 22.79%
    Warm 21.32%
    Odorless 20.72%
    Fresh 19.88%

     

    Flavor
    Bitter 40.5%
    Herbal 24.4%
    Animal 21.75%
    Lovage 20.97%
    Cedarleaf 19.82%
    Outdoor 19.75%
    Parsley 19.47%
    Valerian 19.29%
    Ethyl benzoate 19.22%
    Odorless 19.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.8 (neutral)

    Molecular weight
    287.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    443°C

    Flash point

    • 187.0 ˚C est.

  • Synonyms

    • DTXSID40946231
    • 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one
    • RefChem:101635
    • DTXCID801374521
    • 5-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)PENT-2-EN-1-ONE
    • 23512-46-1
    • 65937-41-9
    • 5-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-2-penten-1-one
    • SCHEMBL23728300
    • DTXSID201377672
    • YAA51246
    • 23512-46-1

  • Applications

    Chemical name: 5-(2H-1,3-Benzodioxol-5-YL)-1-(piperidin-1-YL)pent-2-EN-1-one, CAS 23512-46-1, is a synthetic intermediate featuring a benzodioxole moiety and an enone motif, commonly regarded as a starting point for more complex syntheses. Real-world applications include: (1) intermediates in pharmaceutical synthesis and other specialty compounds; (2) a building block for polymer and plastic formulations with functional properties or as a component in coatings systems; (3) a component or additive for printing inks and bonding systems due to its reactive enone; (4) a potential fragrance intermediate in aroma chemistry; (5) used in exploratory organic-chemistry libraries for functional compounds, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 67.38
    methanol 72.41
    isopropanol 53.02
    water 0.2
    ethyl acetate 58.97
    n-propanol 60.92
    acetone 50.18
    n-butanol 64.58
    acetonitrile 65.73
    DMF 65.43
    toluene 43.35
    isobutanol 44.34
    1,4-dioxane 119.05
    methyl acetate 59.88
    THF 112.08
    2-butanone 70.7
    n-pentanol 54.06
    sec-butanol 53.45
    n-hexane 0.84
    ethylene glycol 24.76
    NMP 39.82
    cyclohexane 3.37
    DMSO 134.63
    n-butyl acetate 37.21
    n-octanol 16.04
    chloroform 379.64
    n-propyl acetate 48.94
    acetic acid 100.57
    dichloromethane 359.22
    cyclohexanone 99.57
    propylene glycol 38.32
    isopropyl acetate 36.2
    DMAc 115.9
    2-ethoxyethanol 124.43
    isopentanol 53.82
    n-heptane 0.95
    ethyl formate 60.13
    1,2-dichloroethane 164.27
    n-hexanol 30.13
    2-methoxyethanol 144.07
    isobutyl acetate 33.67
    tetrachloromethane 19.1
    n-pentyl acetate 28.15
    transcutol 278.7
    n-heptanol 18.36
    ethylbenzene 17.28
    MIBK 36.83
    2-propoxyethanol 83.27
    tert-butanol 36.44
    MTBE 19.43
    2-butoxyethanol 55.37
    propionic acid 54.08
    o-xylene 21.46
    formic acid 59.89
    diethyl ether 30.69
    m-xylene 21.37
    p-xylene 23.04
    chlorobenzene 61.06
    dimethyl carbonate 30.83
    n-octane 0.97
    formamide 93.43
    cyclopentanone 82.34
    2-pentanone 50.94
    anisole 40.13
    cyclopentyl methyl ether 34.31
    gamma-butyrolactone 89.34
    1-methoxy-2-propanol 98.02
    pyridine 141.46
    3-pentanone 40.64
    furfural 124.39
    n-dodecane 1.35
    diethylene glycol 95.99
    diisopropyl ether 7.91
    tert-amyl alcohol 37.17
    acetylacetone 59.55
    n-hexadecane 1.53
    acetophenone 50.58
    methyl propionate 45.54
    isopentyl acetate 37.41
    trichloroethylene 286.12
    n-nonanol 17.98
    cyclohexanol 51.75
    benzyl alcohol 60.32
    2-ethylhexanol 19.02
    isooctanol 17.82
    dipropyl ether 13.57
    1,2-dichlorobenzene 57.02
    ethyl lactate 41.44
    propylene carbonate 65.92
    n-methylformamide 54.37
    2-pentanol 36.2
    n-pentane 1.09
    1-propoxy-2-propanol 50.69
    1-methoxy-2-propyl acetate 50.77
    2-(2-methoxypropoxy) propanol 61.9
    mesitylene 11.47
    ε-caprolactone 82.56
    p-cymene 11.48
    epichlorohydrin 163.59
    1,1,1-trichloroethane 78.53
    2-aminoethanol 48.2
    morpholine-4-carbaldehyde 87.85
    sulfolane 83.43
    2,2,4-trimethylpentane 1.28
    2-methyltetrahydrofuran 58.46
    n-hexyl acetate 34.46
    isooctane 0.86
    2-(2-butoxyethoxy)ethanol 88.5
    sec-butyl acetate 33.42
    tert-butyl acetate 31.02
    decalin 2.18
    glycerin 62.22
    diglyme 144.06
    acrylic acid 55.91
    isopropyl myristate 17.28
    n-butyric acid 87.22
    acetyl acetate 43.94
    di(2-ethylhexyl) phthalate 27.49
    ethyl propionate 37.92
    nitromethane 118.73
    1,2-diethoxyethane 62.52
    benzonitrile 71.7
    trioctyl phosphate 16.5
    1-bromopropane 56.75
    gamma-valerolactone 122.21
    n-decanol 14.58
    triethyl phosphate 23.55
    4-methyl-2-pentanol 21.73
    propionitrile 61.42
    vinylene carbonate 73.46
    1,1,2-trichlorotrifluoroethane 131.33
    DMS 38.48
    cumene 11.85
    2-octanol 12.52
    2-hexanone 42.99
    octyl acetate 22.15
    limonene 11.97
    1,2-dimethoxyethane 112.04
    ethyl orthosilicate 22.09
    tributyl phosphate 21.59
    diacetone alcohol 48.2
    N,N-dimethylaniline 24.44
    acrylonitrile 78.61
    aniline 63.38
    1,3-propanediol 84.41
    bromobenzene 58.33
    dibromomethane 180.33
    1,1,2,2-tetrachloroethane 198.95
    2-methyl-cyclohexyl acetate 32.67
    tetrabutyl urea 28.14
    diisobutyl methanol 11.71
    2-phenylethanol 45.84
    styrene 22.7
    dioctyl adipate 30.12
    dimethyl sulfate 40.76
    ethyl butyrate 33.95
    methyl lactate 42.15
    butyl lactate 35.77
    diethyl carbonate 29.65
    propanediol butyl ether 49.63
    triethyl orthoformate 29.0
    p-tert-butyltoluene 9.3
    methyl 4-tert-butylbenzoate 41.96
    morpholine 129.14
    tert-butylamine 16.8
    n-dodecanol 11.72
    dimethoxymethane 71.79
    ethylene carbonate 64.45
    cyrene 57.7
    2-ethoxyethyl acetate 52.0
    2-ethylhexyl acetate 29.65
    1,2,4-trichlorobenzene 62.49
    4-methylpyridine 88.28
    dibutyl ether 19.48
    2,6-dimethyl-4-heptanol 11.71
    DEF 51.12
    dimethyl isosorbide 77.68
    tetrachloroethylene 122.08
    eugenol 51.1
    triacetin 49.64
    span 80 43.59
    1,4-butanediol 50.56
    1,1-dichloroethane 114.41
    2-methyl-1-pentanol 46.17
    methyl formate 46.87
    2-methyl-1-butanol 50.62
    n-decane 1.86
    butyronitrile 66.41
    3,7-dimethyl-1-octanol 19.29
    1-chlorooctane 9.72
    1-chlorotetradecane 5.35
    n-nonane 1.44
    undecane 1.53
    tert-butylcyclohexane 1.53
    cyclooctane 1.2
    cyclopentanol 41.19
    tetrahydropyran 79.02
    tert-amyl methyl ether 18.24
    2,5,8-trioxanonane 112.5
    1-hexene 6.19
    2-isopropoxyethanol 75.98
    2,2,2-trifluoroethanol 47.24
    methyl butyrate 51.0

    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