(2E,4E)-1-(Pyrrolidin-1-yl)dodeca-2,4-dien-1-one

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  • Identifiers

    CAS number
    117137-69-6

    Molecular formula
    C16H27NO

    SMILES
    CCCCCCC/C=C/C=C/C(=O)N1CCCC1

    Safety labels

  • Odor profile

    Fragrance
    Herbal 50.55%
    Spicy 43.24%
    Fruity 38.38%
    Meaty 34.6%
    Fatty 33.29%
    Jasmin 33.02%
    Oily 30.49%
    Green 29.3%
    Citrus 27.98%
    Peach 27.91%

     

    Flavor
    Herbal 54.66%
    Spicy 32.24%
    Jasmin 24.9%
    Woody 24.29%
    Warm 22.68%
    Fatty 22.35%
    Fruity 21.66%
    Fresh 21.64%
    Waxy 21.54%
    Spice 20.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.54 (neutral)

    Molecular weight
    249.39 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    372°C

    Flash point

    • 171.5 ˚C est.

  • Synonyms

    • (2E,4E)-1-(Pyrrolidin-1-yl)dodeca-2,4-dien-1-one
    • 1-[(2E,4E)-2,4-dodecadienoyl]pyrrolidine
    • 2,4-Dodecadienoic acid pyrrolidide
    • (2E,4E)-1-pyrrolidin-1-yldodeca-2,4-dien-1-one
    • 117137-69-6
    • CHEMBL3338739
    • SCHEMBL17091584
    • CHEBI:70093
    • UAIYHWLHQSKQLW-PEGOPYGQSA-N
    • 1-(2,4-Dodecadienoyl)pyrrolidine
    • DTXSID801244924
    • 2,4-(E,E)-Dodecadienoylpyrrolidide
    • [(2E,4E)-Dodecadienoyl]-pyrrolidine
    • 1-[(E,E)-2,4-Dodecadienoyl]pyrrolidine
    • (2E,4E)-1-(1-Pyrrolidinyl)-2,4-dodecadien-1-one
    • Pyrrolidine, 1-(1-oxo-2,4-dodecadienyl)-, (E,E)-
    • Q27138431
    • 117137-69-6

  • Applications

    (2E,4E)-1-(Pyrrolidin-1-yl)dodeca-2,4-dien-1-one may be used as an intermediate in pharmaceutical and agrochemical synthesis, enabling preparation of active compounds and serving as a building block for complex synthetic sequences. In the fragrance and cosmetics arena, it may be evaluated as a fragrance intermediate or odor formulation component. In polymers and coatings, the enone functionality can participate in Michael-type additions with thiol groups, so it may be used as a reactive building block for polymer networks or coating formulations. It can also serve as a scaffold in organic synthesis and medicinal chemistry research for developing heterocycles or more elaborate structures.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2087.59
    methanol 2072.56
    isopropanol 1637.42
    water 0.1
    ethyl acetate 2204.14
    n-propanol 1730.87
    acetone 2668.32
    n-butanol 1647.64
    acetonitrile 1493.67
    DMF 1678.32
    toluene 777.86
    isobutanol 1312.13
    1,4-dioxane 1550.14
    methyl acetate 1383.37
    THF 2441.95
    2-butanone 1999.71
    n-pentanol 984.84
    sec-butanol 1452.99
    n-hexane 128.22
    ethylene glycol 106.77
    NMP 1406.78
    cyclohexane 292.2
    DMSO 1954.74
    n-butyl acetate 1481.74
    n-octanol 259.18
    chloroform 4907.86
    n-propyl acetate 1437.8
    acetic acid 1269.12
    dichloromethane 5008.63
    cyclohexanone 2573.05
    propylene glycol 286.99
    isopropyl acetate 1478.38
    DMAc 1515.07
    2-ethoxyethanol 1045.55
    isopentanol 1418.5
    n-heptane 49.57
    ethyl formate 1008.13
    1,2-dichloroethane 3130.2
    n-hexanol 732.13
    2-methoxyethanol 1550.71
    isobutyl acetate 880.98
    tetrachloromethane 580.17
    n-pentyl acetate 836.53
    transcutol 3541.18
    n-heptanol 276.87
    ethylbenzene 343.99
    MIBK 1108.42
    2-propoxyethanol 1123.91
    tert-butanol 1311.83
    MTBE 1686.43
    2-butoxyethanol 618.26
    propionic acid 971.65
    o-xylene 390.89
    formic acid 256.57
    diethyl ether 1938.65
    m-xylene 473.75
    p-xylene 444.22
    chlorobenzene 1213.24
    dimethyl carbonate 370.69
    n-octane 22.24
    formamide 408.72
    cyclopentanone 2216.45
    2-pentanone 1958.94
    anisole 666.71
    cyclopentyl methyl ether 1363.25
    gamma-butyrolactone 2150.87
    1-methoxy-2-propanol 1288.43
    pyridine 1948.11
    3-pentanone 1189.37
    furfural 1532.6
    n-dodecane 18.7
    diethylene glycol 581.01
    diisopropyl ether 462.01
    tert-amyl alcohol 1110.62
    acetylacetone 1512.91
    n-hexadecane 22.57
    acetophenone 698.62
    methyl propionate 1224.03
    isopentyl acetate 1227.3
    trichloroethylene 4703.58
    n-nonanol 235.32
    cyclohexanol 1292.82
    benzyl alcohol 612.04
    2-ethylhexanol 438.57
    isooctanol 257.32
    dipropyl ether 566.42
    1,2-dichlorobenzene 1001.44
    ethyl lactate 400.34
    propylene carbonate 1308.14
    n-methylformamide 898.33
    2-pentanol 1098.83
    n-pentane 124.59
    1-propoxy-2-propanol 846.52
    1-methoxy-2-propyl acetate 972.52
    2-(2-methoxypropoxy) propanol 504.02
    mesitylene 298.3
    ε-caprolactone 2001.47
    p-cymene 194.47
    epichlorohydrin 2759.11
    1,1,1-trichloroethane 2414.34
    2-aminoethanol 432.82
    morpholine-4-carbaldehyde 1232.54
    sulfolane 1997.3
    2,2,4-trimethylpentane 76.15
    2-methyltetrahydrofuran 2339.64
    n-hexyl acetate 888.93
    isooctane 58.36
    2-(2-butoxyethoxy)ethanol 774.22
    sec-butyl acetate 958.15
    tert-butyl acetate 1161.92
    decalin 110.44
    glycerin 307.29
    diglyme 1415.83
    acrylic acid 648.85
    isopropyl myristate 266.92
    n-butyric acid 2171.88
    acetyl acetate 1041.05
    di(2-ethylhexyl) phthalate 241.43
    ethyl propionate 1034.09
    nitromethane 1810.55
    1,2-diethoxyethane 1346.01
    benzonitrile 917.17
    trioctyl phosphate 167.5
    1-bromopropane 2048.06
    gamma-valerolactone 2330.35
    n-decanol 156.1
    triethyl phosphate 304.21
    4-methyl-2-pentanol 525.28
    propionitrile 1297.86
    vinylene carbonate 1075.05
    1,1,2-trichlorotrifluoroethane 1454.92
    DMS 583.38
    cumene 241.5
    2-octanol 209.68
    2-hexanone 1217.51
    octyl acetate 331.91
    limonene 330.37
    1,2-dimethoxyethane 1523.42
    ethyl orthosilicate 301.97
    tributyl phosphate 243.08
    diacetone alcohol 907.62
    N,N-dimethylaniline 408.33
    acrylonitrile 1216.8
    aniline 913.85
    1,3-propanediol 785.44
    bromobenzene 1410.75
    dibromomethane 3350.37
    1,1,2,2-tetrachloroethane 3472.35
    2-methyl-cyclohexyl acetate 563.0
    tetrabutyl urea 297.74
    diisobutyl methanol 237.15
    2-phenylethanol 544.35
    styrene 515.79
    dioctyl adipate 375.52
    dimethyl sulfate 503.77
    ethyl butyrate 865.77
    methyl lactate 438.37
    butyl lactate 538.31
    diethyl carbonate 495.88
    propanediol butyl ether 503.78
    triethyl orthoformate 490.38
    p-tert-butyltoluene 177.52
    methyl 4-tert-butylbenzoate 463.57
    morpholine 2307.76
    tert-butylamine 835.44
    n-dodecanol 112.47
    dimethoxymethane 1200.88
    ethylene carbonate 1047.89
    cyrene 442.99
    2-ethoxyethyl acetate 1028.7
    2-ethylhexyl acetate 878.94
    1,2,4-trichlorobenzene 1116.37
    4-methylpyridine 1926.2
    dibutyl ether 581.33
    2,6-dimethyl-4-heptanol 237.15
    DEF 1691.18
    dimethyl isosorbide 792.06
    tetrachloroethylene 2164.19
    eugenol 440.05
    triacetin 689.12
    span 80 432.97
    1,4-butanediol 315.72
    1,1-dichloroethane 3298.89
    2-methyl-1-pentanol 849.72
    methyl formate 567.79
    2-methyl-1-butanol 1317.05
    n-decane 34.9
    butyronitrile 1699.2
    3,7-dimethyl-1-octanol 321.37
    1-chlorooctane 228.89
    1-chlorotetradecane 74.77
    n-nonane 32.81
    undecane 24.16
    tert-butylcyclohexane 90.23
    cyclooctane 61.24
    cyclopentanol 1035.59
    tetrahydropyran 2533.09
    tert-amyl methyl ether 978.78
    2,5,8-trioxanonane 787.64
    1-hexene 639.96
    2-isopropoxyethanol 788.67
    2,2,2-trifluoroethanol 339.9
    methyl butyrate 1526.67

    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