Piperidine, 1-(2-methyl-1-oxo-2-butenyl)-

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  • Identifiers

    CAS number
    54533-29-8

    Molecular formula
    C10H17NO

    SMILES
    CC=C(C)C(=O)N1CCCCC1

    Safety labels

  • Odor profile

    Fragrance
    Herbal 41.76%
    Mint 39.71%
    Roasted 30.81%
    Sweet 29.89%
    Nutty 28.79%
    Spicy 27.21%
    Floral 25.99%
    Fruity 25.39%
    Fresh 24.25%
    Popcorn 24.22%

     

    Flavor
    Herbal 34.79%
    Spicy 25.42%
    Minty 24.75%
    Basil 21.71%
    Lovage 20.9%
    Roasted 20.63%
    Leaves 20.46%
    Outdoor 19.82%
    Taco 19.81%
    Valerian 19.68%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.09 (weak base)

    Molecular weight
    167.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    264°C

    Flash point

    • 107.7 ˚C est.

  • Synonyms

    • 54533-29-8
    • Piperidine, 1-(2-methyl-1-oxo-2-butenyl)-
    • 1-(2-Methyl-1-oxobut-2-enyl)piperidine
    • 2-methyl-1-(piperidin-1-yl)but-2-en-1-one
    • 2-Buten-1-one, 2-methyl-1-(1-piperidinyl)-
    • RFD4894GVJ
    • EINECS 259-204-5
    • 1-(2-Methyl-1-oxo-2-butenyl)piperidine
    • UNII-RFD4894GVJ
    • DTXSID5052204
    • AASUNBIGKXSKNF-UHFFFAOYSA-N
    • DB-300447
    • NS00033116
    • 54533-29-8

  • Applications

    Piperidine, 1-(2-methyl-1-oxo-2-butenyl)- (CAS 54533-29-8) is mainly used as an intermediate in pharmaceutical synthesis, providing a building block for piperidine-containing drugs and heterocyclic derivatives. It is also employed as an intermediate in the manufacture of agrochemicals, including herbicidal or insecticidal candidates based on piperidine scaffolds. In organic synthesis and medicinal chemistry R&D, the compound serves as a versatile building block for creating functionalized piperidines and related heterocycles. In materials science, it can function as a precursor for specialized monomers or functionalized components used in polymers, coatings, or adhesives, enabling exploration of new material applications. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 768.98
    methanol 873.77
    isopropanol 703.1
    water 7.68
    ethyl acetate 374.23
    n-propanol 689.79
    acetone 522.38
    n-butanol 648.38
    acetonitrile 669.4
    DMF 756.37
    toluene 337.97
    isobutanol 619.98
    1,4-dioxane 620.04
    methyl acetate 445.58
    THF 588.42
    2-butanone 531.36
    n-pentanol 472.61
    sec-butanol 708.46
    n-hexane 55.03
    ethylene glycol 156.99
    NMP 718.31
    cyclohexane 108.71
    DMSO 442.67
    n-butyl acetate 456.2
    n-octanol 327.85
    chloroform 3569.82
    n-propyl acetate 314.29
    acetic acid 906.67
    dichloromethane 2432.75
    cyclohexanone 868.72
    propylene glycol 237.58
    isopropyl acetate 240.51
    DMAc 581.1
    2-ethoxyethanol 420.47
    isopentanol 523.76
    n-heptane 35.01
    ethyl formate 569.57
    1,2-dichloroethane 999.92
    n-hexanol 410.55
    2-methoxyethanol 613.71
    isobutyl acetate 206.81
    tetrachloromethane 513.91
    n-pentyl acetate 369.68
    transcutol 825.34
    n-heptanol 309.15
    ethylbenzene 229.17
    MIBK 241.01
    2-propoxyethanol 440.52
    tert-butanol 607.27
    MTBE 351.07
    2-butoxyethanol 411.97
    propionic acid 648.98
    o-xylene 251.61
    formic acid 329.85
    diethyl ether 281.52
    m-xylene 227.63
    p-xylene 320.8
    chlorobenzene 781.01
    dimethyl carbonate 138.62
    n-octane 31.22
    formamide 420.31
    cyclopentanone 789.67
    2-pentanone 371.74
    anisole 329.28
    cyclopentyl methyl ether 304.33
    gamma-butyrolactone 1004.06
    1-methoxy-2-propanol 412.37
    pyridine 1082.17
    3-pentanone 281.48
    furfural 1087.75
    n-dodecane 32.09
    diethylene glycol 301.03
    diisopropyl ether 103.54
    tert-amyl alcohol 567.19
    acetylacetone 332.15
    n-hexadecane 36.26
    acetophenone 368.16
    methyl propionate 288.65
    isopentyl acetate 391.82
    trichloroethylene 2425.34
    n-nonanol 259.15
    cyclohexanol 568.05
    benzyl alcohol 408.08
    2-ethylhexanol 261.5
    isooctanol 255.37
    dipropyl ether 146.08
    1,2-dichlorobenzene 696.55
    ethyl lactate 192.84
    propylene carbonate 706.65
    n-methylformamide 619.97
    2-pentanol 409.63
    n-pentane 61.91
    1-propoxy-2-propanol 332.18
    1-methoxy-2-propyl acetate 266.17
    2-(2-methoxypropoxy) propanol 265.12
    mesitylene 151.27
    ε-caprolactone 733.04
    p-cymene 165.81
    epichlorohydrin 935.21
    1,1,1-trichloroethane 1143.73
    2-aminoethanol 371.33
    morpholine-4-carbaldehyde 661.12
    sulfolane 862.5
    2,2,4-trimethylpentane 48.87
    2-methyltetrahydrofuran 576.1
    n-hexyl acetate 484.25
    isooctane 33.34
    2-(2-butoxyethoxy)ethanol 358.59
    sec-butyl acetate 205.5
    tert-butyl acetate 234.92
    decalin 60.52
    glycerin 272.25
    diglyme 578.08
    acrylic acid 628.47
    isopropyl myristate 164.16
    n-butyric acid 826.45
    acetyl acetate 266.99
    di(2-ethylhexyl) phthalate 185.45
    ethyl propionate 235.4
    nitromethane 876.76
    1,2-diethoxyethane 305.56
    benzonitrile 793.16
    trioctyl phosphate 138.23
    1-bromopropane 668.14
    gamma-valerolactone 938.81
    n-decanol 183.51
    triethyl phosphate 152.53
    4-methyl-2-pentanol 221.81
    propionitrile 634.47
    vinylene carbonate 770.53
    1,1,2-trichlorotrifluoroethane 795.48
    DMS 262.92
    cumene 174.4
    2-octanol 256.47
    2-hexanone 326.24
    octyl acetate 223.64
    limonene 192.45
    1,2-dimethoxyethane 524.22
    ethyl orthosilicate 146.05
    tributyl phosphate 161.98
    diacetone alcohol 295.12
    N,N-dimethylaniline 240.17
    acrylonitrile 825.78
    aniline 502.14
    1,3-propanediol 506.94
    bromobenzene 810.72
    dibromomethane 1699.88
    1,1,2,2-tetrachloroethane 1841.1
    2-methyl-cyclohexyl acetate 241.31
    tetrabutyl urea 203.99
    diisobutyl methanol 144.27
    2-phenylethanol 353.4
    styrene 303.49
    dioctyl adipate 219.12
    dimethyl sulfate 222.34
    ethyl butyrate 271.83
    methyl lactate 196.4
    butyl lactate 302.23
    diethyl carbonate 221.44
    propanediol butyl ether 392.88
    triethyl orthoformate 202.32
    p-tert-butyltoluene 151.45
    methyl 4-tert-butylbenzoate 316.3
    morpholine 675.78
    tert-butylamine 434.45
    n-dodecanol 136.26
    dimethoxymethane 278.37
    ethylene carbonate 612.48
    cyrene 266.01
    2-ethoxyethyl acetate 336.07
    2-ethylhexyl acetate 300.82
    1,2,4-trichlorobenzene 737.93
    4-methylpyridine 934.74
    dibutyl ether 237.54
    2,6-dimethyl-4-heptanol 144.27
    DEF 439.14
    dimethyl isosorbide 391.4
    tetrachloroethylene 1312.21
    eugenol 330.5
    triacetin 318.17
    span 80 290.0
    1,4-butanediol 258.29
    1,1-dichloroethane 1285.07
    2-methyl-1-pentanol 434.02
    methyl formate 461.97
    2-methyl-1-butanol 556.86
    n-decane 51.66
    butyronitrile 760.66
    3,7-dimethyl-1-octanol 262.26
    1-chlorooctane 221.56
    1-chlorotetradecane 84.61
    n-nonane 49.24
    undecane 39.62
    tert-butylcyclohexane 58.61
    cyclooctane 31.45
    cyclopentanol 590.5
    tetrahydropyran 582.06
    tert-amyl methyl ether 254.45
    2,5,8-trioxanonane 374.12
    1-hexene 214.97
    2-isopropoxyethanol 280.73
    2,2,2-trifluoroethanol 312.64
    methyl butyrate 384.83

    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