1-(4-Methylsulfonylpiperazin-1-yl)-2-phenylethanone

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  • Identifiers

    CAS number
    5939-62-8

    Molecular formula
    C13H18N2O3S

    SMILES
    CS(=O)(=O)N1CCN(CC1)C(=O)CC2=CC=CC=C2

    Safety labels

  • Odor profile

    Fragrance
    Odorless 66.81%
    Cooked 24.05%
    Popcorn 23.48%
    Savory 22.7%
    Nutty 21.4%
    Roasted 21.35%
    Bitter 19.11%
    Meaty 18.15%
    Burnt 16.73%
    Pungent 16.22%

     

    Flavor
    Bitter 76.44%
    Odorless 27.87%
    Nitrile 20.81%
    Taco 19.97%
    Bread crust 19.65%
    Bland 19.32%
    Cedarleaf 19.31%
    Very strong 19.3%
    Mild 19.17%
    Roasted peanuts 19.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    7.32 (neutral)

    Molecular weight
    282.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    497°C

    Flash point

    • 260.06 ˚C est.

  • Synonyms

    • 5939-62-8
    • 1-(methylsulfonyl)-4-(phenylacetyl)piperazine
    • CBMicro_009487
    • Oprea1_236255
    • Oprea1_543456
    • MLS000108900
    • 1-(4-methylsulfonylpiperazin-1-yl)-2-phenylethanone
    • CHEMBL1330566
    • DTXSID10974804
    • 1-[4-(Methanesulfonyl)piperazin-1-yl]-2-phenylethan-1-one
    • HMS2176M08
    • SMSF0010194
    • AKOS000553042
    • CB12276
    • SMR000104850
    • BIM-0009349.P001
    • ST45171532
    • AK-968/41016900
    • SR-01000475637
    • SR-01000475637-1
    • 1-[4-(methylsulfonyl)piperazinyl]-2-phenylethan-1-one
    • 1-[4-(METHYLSULFONYL)PIPERAZINO]-2-PHENYL-1-ETHANONE
    • 5939-62-8

  • Applications

    1-(4-Methylsulfonylpiperazin-1-yl)-2-phenylethanone, CAS 5939-62-8, is primarily used as a chemical intermediate in pharmaceutical synthesis, serving as a building block for piperazine–sulfonyl frameworks and related heterocyclic derivatives; thanks to the phenylethyl ketone and sulfonylpiperazine moieties, it enables functional-group transformations such as the formation of amides or sulfonamides and other derivatives, supporting library generation and structure–activity relationship exploration in drug discovery; it also provides a versatile starting point for derivative synthesis (e.g., via reductive or acylation routes) and may be relevant to specialty materials research where functionalized heterocycles are desirable.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.38
    methanol 7.21
    isopropanol 0.93
    water 0.28
    ethyl acetate 4.59
    n-propanol 1.26
    acetone 8.66
    n-butanol 0.74
    acetonitrile 15.76
    DMF 65.21
    toluene 0.79
    isobutanol 0.63
    1,4-dioxane 15.56
    methyl acetate 8.64
    THF 9.71
    2-butanone 9.19
    n-pentanol 0.66
    sec-butanol 0.92
    n-hexane 0.01
    ethylene glycol 1.76
    NMP 55.7
    cyclohexane 0.1
    DMSO 63.36
    n-butyl acetate 2.71
    n-octanol 0.35
    chloroform 23.73
    n-propyl acetate 2.89
    acetic acid 15.72
    dichloromethane 25.86
    cyclohexanone 16.18
    propylene glycol 1.68
    isopropyl acetate 2.12
    DMAc 86.43
    2-ethoxyethanol 9.13
    isopentanol 0.7
    n-heptane 0.02
    ethyl formate 9.59
    1,2-dichloroethane 11.74
    n-hexanol 0.52
    2-methoxyethanol 19.05
    isobutyl acetate 1.17
    tetrachloromethane 0.86
    n-pentyl acetate 1.39
    transcutol 33.32
    n-heptanol 0.42
    ethylbenzene 0.51
    MIBK 1.85
    2-propoxyethanol 6.69
    tert-butanol 0.97
    MTBE 0.49
    2-butoxyethanol 3.14
    propionic acid 5.28
    o-xylene 0.82
    formic acid 24.28
    diethyl ether 0.92
    m-xylene 0.44
    p-xylene 0.89
    chlorobenzene 4.42
    dimethyl carbonate 4.81
    n-octane 0.01
    formamide 56.61
    cyclopentanone 19.16
    2-pentanone 3.07
    anisole 4.33
    cyclopentyl methyl ether 1.58
    gamma-butyrolactone 28.75
    1-methoxy-2-propanol 6.95
    pyridine 21.03
    3-pentanone 4.0
    furfural 60.63
    n-dodecane 0.02
    diethylene glycol 10.29
    diisopropyl ether 0.18
    tert-amyl alcohol 0.94
    acetylacetone 10.28
    n-hexadecane 0.02
    acetophenone 8.79
    methyl propionate 5.44
    isopentyl acetate 2.38
    trichloroethylene 38.25
    n-nonanol 0.42
    cyclohexanol 1.07
    benzyl alcohol 4.64
    2-ethylhexanol 0.45
    isooctanol 0.38
    dipropyl ether 0.65
    1,2-dichlorobenzene 6.17
    ethyl lactate 3.65
    propylene carbonate 15.05
    n-methylformamide 28.79
    2-pentanol 0.31
    n-pentane 0.01
    1-propoxy-2-propanol 3.81
    1-methoxy-2-propyl acetate 6.44
    2-(2-methoxypropoxy) propanol 9.2
    mesitylene 0.3
    ε-caprolactone 13.28
    p-cymene 0.57
    epichlorohydrin 27.89
    1,1,1-trichloroethane 4.16
    2-aminoethanol 2.93
    morpholine-4-carbaldehyde 55.72
    sulfolane 40.33
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 4.2
    n-hexyl acetate 1.6
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 8.86
    sec-butyl acetate 1.43
    tert-butyl acetate 2.02
    decalin 0.05
    glycerin 6.52
    diglyme 24.35
    acrylic acid 8.95
    isopropyl myristate 0.85
    n-butyric acid 5.04
    acetyl acetate 5.53
    di(2-ethylhexyl) phthalate 2.35
    ethyl propionate 2.9
    nitromethane 64.54
    1,2-diethoxyethane 4.07
    benzonitrile 8.32
    trioctyl phosphate 1.0
    1-bromopropane 1.49
    gamma-valerolactone 50.44
    n-decanol 0.33
    triethyl phosphate 3.49
    4-methyl-2-pentanol 0.26
    propionitrile 5.25
    vinylene carbonate 19.85
    1,1,2-trichlorotrifluoroethane 33.78
    DMS 4.91
    cumene 0.38
    2-octanol 0.23
    2-hexanone 2.8
    octyl acetate 1.08
    limonene 0.69
    1,2-dimethoxyethane 22.87
    ethyl orthosilicate 2.55
    tributyl phosphate 1.75
    diacetone alcohol 4.58
    N,N-dimethylaniline 2.74
    acrylonitrile 12.95
    aniline 3.04
    1,3-propanediol 3.76
    bromobenzene 3.3
    dibromomethane 9.19
    1,1,2,2-tetrachloroethane 21.02
    2-methyl-cyclohexyl acetate 3.49
    tetrabutyl urea 3.03
    diisobutyl methanol 0.39
    2-phenylethanol 3.37
    styrene 0.87
    dioctyl adipate 2.83
    dimethyl sulfate 15.48
    ethyl butyrate 3.34
    methyl lactate 6.98
    butyl lactate 2.76
    diethyl carbonate 3.68
    propanediol butyl ether 3.38
    triethyl orthoformate 3.12
    p-tert-butyltoluene 0.48
    methyl 4-tert-butylbenzoate 5.54
    morpholine 14.23
    tert-butylamine 0.36
    n-dodecanol 0.25
    dimethoxymethane 11.85
    ethylene carbonate 12.08
    cyrene 13.75
    2-ethoxyethyl acetate 4.6
    2-ethylhexyl acetate 1.9
    1,2,4-trichlorobenzene 8.86
    4-methylpyridine 10.29
    dibutyl ether 0.63
    2,6-dimethyl-4-heptanol 0.39
    DEF 10.09
    dimethyl isosorbide 19.08
    tetrachloroethylene 12.0
    eugenol 6.79
    triacetin 6.01
    span 80 4.4
    1,4-butanediol 1.47
    1,1-dichloroethane 4.5
    2-methyl-1-pentanol 0.73
    methyl formate 21.48
    2-methyl-1-butanol 0.64
    n-decane 0.03
    butyronitrile 3.33
    3,7-dimethyl-1-octanol 0.55
    1-chlorooctane 0.21
    1-chlorotetradecane 0.1
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.03
    cyclooctane 0.02
    cyclopentanol 1.52
    tetrahydropyran 3.67
    tert-amyl methyl ether 0.62
    2,5,8-trioxanonane 21.26
    1-hexene 0.1
    2-isopropoxyethanol 3.75
    2,2,2-trifluoroethanol 11.6
    methyl butyrate 4.99

    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