2-Butanone, 3-methyl-4-phenyl-

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  • Identifiers

    CAS number
    2550-27-8

    Molecular formula
    C11H14O

    SMILES
    CC(CC1=CC=CC=C1)C(=O)C

  • Odor profile

    Fragrance
    Floral 75.7%
    Fruity 71.65%
    Green 50.47%
    Sweet 47.4%
    Woody 46.57%
    Fresh 39.17%
    Herbal 36.43%
    Berry 35.39%
    Balsamic 34.75%
    Jasmin 32.23%

     

    Flavor
    Floral 68.34%
    Green 58.66%
    Sweet 57.17%
    Fresh 44.22%
    Rose 37.55%
    Fruity 33.55%
    Herbal 33.48%
    Honey 32.42%
    Spicy 29.78%
    Tropical 29.34%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.94 (neutral)

    Molecular weight
    162.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    236°C

    Flash point

    • 96.1 ˚C est.

  • Synonyms

    • 3-Methyl-4-phenylbutan-2-one
    • 2550-27-8
    • 3-Methyl-4-phenyl-2-butanone
    • 2-Butanone, 3-methyl-4-phenyl-
    • AI3-24790
    • EINECS 219-849-5
    • DTXSID30883863
    • MFCD00489841
    • SCHEMBL416368
    • YEHRTTZJTORGJL-UHFFFAOYSA-
    • DTXCID601009726
    • AKOS010223878
    • DS-16642
    • CS-0154058
    • NS00045805
    • Y10616
    • InChI=1/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3

  • Applications

    2-Butanone, 3-methyl-4-phenyl- (CAS 2550-27-8) is typically used as an intermediate in the synthesis of aromatic compounds and fragrance ingredients; it may serve as a solvent or reaction solvent in chemical and polymer manufacturing. In perfumery and cosmetics, it can be evaluated as a scent component or fixative. In coatings/inks and adhesives, it may function as a processing solvent or formulation aid. It may also be used as a building block in the synthesis of specialty polymers or other aromatic compounds, depending on formulation needs and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1284.1
    methanol 1206.45
    isopropanol 980.55
    water 3.22
    ethyl acetate 1548.34
    n-propanol 926.67
    acetone 1248.09
    n-butanol 781.58
    acetonitrile 1953.99
    DMF 1106.74
    toluene 489.83
    isobutanol 649.55
    1,4-dioxane 2098.08
    methyl acetate 1487.6
    THF 1053.66
    2-butanone 1281.58
    n-pentanol 585.65
    sec-butanol 753.17
    n-hexane 102.68
    ethylene glycol 235.81
    NMP 613.27
    cyclohexane 93.89
    DMSO 886.96
    n-butyl acetate 769.44
    n-octanol 241.6
    chloroform 3347.29
    n-propyl acetate 659.75
    acetic acid 732.01
    dichloromethane 2778.88
    cyclohexanone 1089.35
    propylene glycol 386.88
    isopropyl acetate 615.2
    DMAc 953.56
    2-ethoxyethanol 740.33
    isopentanol 660.0
    n-heptane 50.23
    ethyl formate 749.27
    1,2-dichloroethane 1453.62
    n-hexanol 588.7
    2-methoxyethanol 1048.73
    isobutyl acetate 388.2
    tetrachloromethane 380.23
    n-pentyl acetate 305.61
    transcutol 2648.64
    n-heptanol 231.53
    ethylbenzene 313.16
    MIBK 423.1
    2-propoxyethanol 804.55
    tert-butanol 996.76
    MTBE 831.39
    2-butoxyethanol 426.81
    propionic acid 875.05
    o-xylene 296.03
    formic acid 243.81
    diethyl ether 1072.49
    m-xylene 274.9
    p-xylene 375.31
    chlorobenzene 669.45
    dimethyl carbonate 295.08
    n-octane 22.86
    formamide 473.07
    cyclopentanone 948.33
    2-pentanone 792.53
    anisole 704.16
    cyclopentyl methyl ether 483.12
    gamma-butyrolactone 1076.94
    1-methoxy-2-propanol 743.11
    pyridine 1322.89
    3-pentanone 660.38
    furfural 1075.84
    n-dodecane 19.18
    diethylene glycol 527.21
    diisopropyl ether 204.84
    tert-amyl alcohol 722.56
    acetylacetone 734.69
    n-hexadecane 21.85
    acetophenone 509.72
    methyl propionate 862.03
    isopentyl acetate 601.28
    trichloroethylene 2785.11
    n-nonanol 202.32
    cyclohexanol 506.1
    benzyl alcohol 509.8
    2-ethylhexanol 356.05
    isooctanol 187.03
    dipropyl ether 418.01
    1,2-dichlorobenzene 544.65
    ethyl lactate 254.09
    propylene carbonate 713.39
    n-methylformamide 697.0
    2-pentanol 509.35
    n-pentane 59.84
    1-propoxy-2-propanol 588.15
    1-methoxy-2-propyl acetate 575.52
    2-(2-methoxypropoxy) propanol 424.35
    mesitylene 160.8
    ε-caprolactone 952.71
    p-cymene 146.66
    epichlorohydrin 1560.96
    1,1,1-trichloroethane 1404.2
    2-aminoethanol 522.16
    morpholine-4-carbaldehyde 1050.51
    sulfolane 817.17
    2,2,4-trimethylpentane 40.05
    2-methyltetrahydrofuran 943.95
    n-hexyl acetate 455.04
    isooctane 31.11
    2-(2-butoxyethoxy)ethanol 603.96
    sec-butyl acetate 428.55
    tert-butyl acetate 499.98
    decalin 66.96
    glycerin 387.92
    diglyme 1075.41
    acrylic acid 636.61
    isopropyl myristate 173.97
    n-butyric acid 1010.03
    acetyl acetate 638.93
    di(2-ethylhexyl) phthalate 163.39
    ethyl propionate 560.35
    nitromethane 1355.22
    1,2-diethoxyethane 871.12
    benzonitrile 675.89
    trioctyl phosphate 111.01
    1-bromopropane 868.06
    gamma-valerolactone 1320.02
    n-decanol 151.1
    triethyl phosphate 187.42
    4-methyl-2-pentanol 261.37
    propionitrile 1149.15
    vinylene carbonate 722.39
    1,1,2-trichlorotrifluoroethane 832.96
    DMS 444.97
    cumene 201.17
    2-octanol 152.74
    2-hexanone 648.35
    octyl acetate 216.04
    limonene 201.25
    1,2-dimethoxyethane 1142.0
    ethyl orthosilicate 184.57
    tributyl phosphate 154.9
    diacetone alcohol 509.79
    N,N-dimethylaniline 367.85
    acrylonitrile 1224.09
    aniline 634.94
    1,3-propanediol 616.3
    bromobenzene 699.82
    dibromomethane 1795.34
    1,1,2,2-tetrachloroethane 2018.76
    2-methyl-cyclohexyl acetate 317.18
    tetrabutyl urea 182.77
    diisobutyl methanol 177.6
    2-phenylethanol 417.53
    styrene 432.66
    dioctyl adipate 243.44
    dimethyl sulfate 371.24
    ethyl butyrate 523.75
    methyl lactate 292.81
    butyl lactate 255.78
    diethyl carbonate 352.38
    propanediol butyl ether 396.54
    triethyl orthoformate 298.2
    p-tert-butyltoluene 135.88
    methyl 4-tert-butylbenzoate 330.18
    morpholine 1878.92
    tert-butylamine 622.71
    n-dodecanol 115.22
    dimethoxymethane 634.34
    ethylene carbonate 618.78
    cyrene 324.73
    2-ethoxyethyl acetate 509.27
    2-ethylhexyl acetate 439.43
    1,2,4-trichlorobenzene 629.34
    4-methylpyridine 1221.26
    dibutyl ether 365.01
    2,6-dimethyl-4-heptanol 177.6
    DEF 804.0
    dimethyl isosorbide 563.15
    tetrachloroethylene 1255.89
    eugenol 356.38
    triacetin 460.41
    span 80 333.52
    1,4-butanediol 280.92
    1,1-dichloroethane 1726.96
    2-methyl-1-pentanol 501.57
    methyl formate 516.65
    2-methyl-1-butanol 602.76
    n-decane 33.6
    butyronitrile 1006.76
    3,7-dimethyl-1-octanol 251.93
    1-chlorooctane 170.71
    1-chlorotetradecane 63.02
    n-nonane 32.99
    undecane 24.48
    tert-butylcyclohexane 72.4
    cyclooctane 30.71
    cyclopentanol 437.3
    tetrahydropyran 1301.36
    tert-amyl methyl ether 484.68
    2,5,8-trioxanonane 683.2
    1-hexene 479.2
    2-isopropoxyethanol 525.63
    2,2,2-trifluoroethanol 270.81
    methyl butyrate 753.68

    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