3-Methyl-3-phenylbutan-2-one

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  • Identifiers

    CAS number
    770-85-4

    Molecular formula
    C11H14O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 49.65%
    Floral 47.17%
    Woody 40.74%
    Camphoreous 30.62%
    Fruity 29.35%
    Spicy 28.97%
    Dry 28.57%
    Fresh 28.13%
    Mint 27.23%
    Citrus 23.37%

     

    Flavor
    Green 56.33%
    Herbal 42.98%
    Floral 42.4%
    Woody 37.74%
    Fruity 33.73%
    Citrus 32.81%
    Fresh 27.62%
    Herb 25.99%
    Camphor 25.15%
    Earthy 25.1%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.47 (neutral)

    Molecular weight
    162.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    228°C

    Flash point

    • 91.66 ˚C est.

  • Synonyms

    • 3-methyl-3-phenylbutan-2-one
    • 770-85-4
    • 2-Butanone, 3-methyl-3-phenyl-
    • 3-methyl-3-phenyl-2-butanone
    • DTXSID00301322
    • 3-methyl-3-phenyl-butan-2-one
    • cumyl methyl ketone
    • SCHEMBL343807
    • DTXCID50252456
    • LWBNJLNAXDUONB-UHFFFAOYSA-N
    • AAA77085
    • AKOS005216864
    • AT22669
    • alpha,alpha-dimethylbenzyl methyl ketone
    • CS-0257824
    • EN300-68198
    • Z406676998
    • 825-446-0

  • Applications

    3-Methyl-3-phenylbutan-2-one is a tertiary aryl ketone that is primarily used as an intermediate in the synthesis of fragrance and flavor chemicals; it can function as an odorant in perfumery, contributing woody and sweet notes, and it may be employed in cosmetics and personal care formulations as a fragrance ingredient in small concentrations; in household products, it is used as a scent component in detergents, cleaners, and air fresheners; in industrial manufacturing, it serves as a building block for other aromatic compounds and specialty chemicals; it is also evaluated as an intermediate in pharmaceutical synthesis. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 947.59
    methanol 928.68
    isopropanol 890.13
    water 19.71
    ethyl acetate 1218.99
    n-propanol 880.66
    acetone 1280.65
    n-butanol 734.27
    acetonitrile 1952.34
    DMF 1828.85
    toluene 683.6
    isobutanol 665.44
    1,4-dioxane 2208.23
    methyl acetate 1341.33
    THF 1515.14
    2-butanone 1237.75
    n-pentanol 465.38
    sec-butanol 732.54
    n-hexane 176.31
    ethylene glycol 225.43
    NMP 1073.8
    cyclohexane 269.43
    DMSO 781.41
    n-butyl acetate 756.98
    n-octanol 425.15
    chloroform 3722.17
    n-propyl acetate 610.1
    acetic acid 528.41
    dichloromethane 3451.4
    cyclohexanone 1513.21
    propylene glycol 287.79
    isopropyl acetate 592.45
    DMAc 1184.86
    2-ethoxyethanol 610.52
    isopentanol 550.75
    n-heptane 165.42
    ethyl formate 978.49
    1,2-dichloroethane 1718.39
    n-hexanol 663.43
    2-methoxyethanol 963.09
    isobutyl acetate 358.48
    tetrachloromethane 799.58
    n-pentyl acetate 423.04
    transcutol 1086.93
    n-heptanol 370.49
    ethylbenzene 512.09
    MIBK 507.09
    2-propoxyethanol 800.8
    tert-butanol 963.32
    MTBE 837.2
    2-butoxyethanol 483.62
    propionic acid 759.72
    o-xylene 514.1
    formic acid 240.05
    diethyl ether 1045.18
    m-xylene 481.4
    p-xylene 665.75
    chlorobenzene 859.76
    dimethyl carbonate 438.1
    n-octane 92.1
    formamide 570.71
    cyclopentanone 1482.28
    2-pentanone 904.03
    anisole 863.04
    cyclopentyl methyl ether 733.05
    gamma-butyrolactone 1609.36
    1-methoxy-2-propanol 702.96
    pyridine 1287.53
    3-pentanone 790.49
    furfural 1378.57
    n-dodecane 67.63
    diethylene glycol 511.79
    diisopropyl ether 306.59
    tert-amyl alcohol 745.26
    acetylacetone 853.98
    n-hexadecane 77.23
    acetophenone 660.48
    methyl propionate 883.07
    isopentyl acetate 566.81
    trichloroethylene 2872.06
    n-nonanol 346.6
    cyclohexanol 614.51
    benzyl alcohol 518.02
    2-ethylhexanol 411.2
    isooctanol 278.84
    dipropyl ether 593.07
    1,2-dichlorobenzene 807.5
    ethyl lactate 271.87
    propylene carbonate 920.94
    n-methylformamide 1093.85
    2-pentanol 496.53
    n-pentane 161.17
    1-propoxy-2-propanol 570.15
    1-methoxy-2-propyl acetate 552.45
    2-(2-methoxypropoxy) propanol 397.0
    mesitylene 314.96
    ε-caprolactone 1121.61
    p-cymene 292.79
    epichlorohydrin 1790.12
    1,1,1-trichloroethane 1851.44
    2-aminoethanol 441.04
    morpholine-4-carbaldehyde 1372.34
    sulfolane 1214.1
    2,2,4-trimethylpentane 86.74
    2-methyltetrahydrofuran 1165.22
    n-hexyl acetate 635.27
    isooctane 69.44
    2-(2-butoxyethoxy)ethanol 504.15
    sec-butyl acetate 413.22
    tert-butyl acetate 554.44
    decalin 155.6
    glycerin 324.97
    diglyme 1060.89
    acrylic acid 572.91
    isopropyl myristate 274.32
    n-butyric acid 820.77
    acetyl acetate 629.66
    di(2-ethylhexyl) phthalate 216.81
    ethyl propionate 603.55
    nitromethane 1436.57
    1,2-diethoxyethane 690.42
    benzonitrile 826.36
    trioctyl phosphate 172.69
    1-bromopropane 1063.79
    gamma-valerolactone 1761.26
    n-decanol 260.46
    triethyl phosphate 268.09
    4-methyl-2-pentanol 272.8
    propionitrile 1392.08
    vinylene carbonate 1044.52
    1,1,2-trichlorotrifluoroethane 808.04
    DMS 492.24
    cumene 354.0
    2-octanol 282.16
    2-hexanone 663.19
    octyl acetate 337.56
    limonene 389.19
    1,2-dimethoxyethane 1175.64
    ethyl orthosilicate 248.07
    tributyl phosphate 199.21
    diacetone alcohol 542.67
    N,N-dimethylaniline 551.13
    acrylonitrile 1463.66
    aniline 678.07
    1,3-propanediol 573.54
    bromobenzene 926.72
    dibromomethane 2148.07
    1,1,2,2-tetrachloroethane 2056.8
    2-methyl-cyclohexyl acetate 413.06
    tetrabutyl urea 258.59
    diisobutyl methanol 238.76
    2-phenylethanol 535.44
    styrene 584.64
    dioctyl adipate 321.59
    dimethyl sulfate 560.75
    ethyl butyrate 632.46
    methyl lactate 352.78
    butyl lactate 285.4
    diethyl carbonate 455.15
    propanediol butyl ether 362.35
    triethyl orthoformate 367.45
    p-tert-butyltoluene 278.11
    methyl 4-tert-butylbenzoate 481.96
    morpholine 1779.54
    tert-butylamine 684.47
    n-dodecanol 206.5
    dimethoxymethane 1002.65
    ethylene carbonate 869.94
    cyrene 406.15
    2-ethoxyethyl acetate 526.91
    2-ethylhexyl acetate 470.51
    1,2,4-trichlorobenzene 836.53
    4-methylpyridine 1308.72
    dibutyl ether 482.8
    2,6-dimethyl-4-heptanol 238.76
    DEF 979.29
    dimethyl isosorbide 699.04
    tetrachloroethylene 1419.67
    eugenol 450.29
    triacetin 483.59
    span 80 348.67
    1,4-butanediol 250.82
    1,1-dichloroethane 2004.22
    2-methyl-1-pentanol 405.23
    methyl formate 910.89
    2-methyl-1-butanol 565.69
    n-decane 117.1
    butyronitrile 1215.29
    3,7-dimethyl-1-octanol 320.66
    1-chlorooctane 358.89
    1-chlorotetradecane 144.58
    n-nonane 122.22
    undecane 85.5
    tert-butylcyclohexane 143.04
    cyclooctane 98.85
    cyclopentanol 676.75
    tetrahydropyran 1470.35
    tert-amyl methyl ether 587.12
    2,5,8-trioxanonane 671.87
    1-hexene 486.07
    2-isopropoxyethanol 446.5
    2,2,2-trifluoroethanol 340.83
    methyl butyrate 776.73

    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