3-Hexanone, 5-methyl-5-phenyl-

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  • Identifiers

    CAS number
    4927-36-0

    Molecular formula
    C13H18O

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 84.51%
    Woody 69.2%
    Rose 42.44%
    Sweet 41.92%
    Green 39.16%
    Dry 38.77%
    Powdery 37.55%
    Orris 36.11%
    Lily 35.43%
    Fruity 34.14%

     

    Flavor
    Green 71.24%
    Floral 51.19%
    Fruity 40.7%
    Herbal 39.45%
    Fresh 31.65%
    Bitter 31.15%
    Leaf 30.75%
    Woody 28.1%
    Rose 27.99%
    Earthy 26.77%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.4 (weak base)

    Molecular weight
    190.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    260°C

    Flash point

    • 115.08 ˚C est.

  • Synonyms

    • 5-Methyl-5-phenylhexan-3-one
    • 4927-36-0
    • 5-Methyl-5-phenyl-3-hexanone
    • 3-Hexanone, 5-methyl-5-phenyl-
    • 5-Phenyl-5-methylhexan-3-one
    • 559W78R3BZ
    • EINECS 225-561-0
    • DTXSID5052129
    • SCHEMBL873147
    • UNII-559W78R3BZ
    • 2-methyl-2-phenyl-4-hexanone
    • DTXCID7030698
    • 4-Hexanone, 2-methyl-2-phenyl
    • BBL036907
    • STK326483
    • AKOS005431564
    • 5-PHENYL-5-METHYL-3-HEXANONE
    • VS-13773
    • DB-283084
    • NS00045276
    • D93484
    • Q63395393

  • Applications

    Chemical name: 3-Hexanone, 5-methyl-5-phenyl-, CAS 4927-36-0. It is commonly used as an organic synthesis intermediate and as a solvent in various industrial formulations. In perfumery and fragrance, it can serve as an odorant or fragrance precursor, contributing a distinctive aroma profile. In cosmetics and personal care, it may function as a solvent or carrier ingredient within formulations and as a fragrance component. In household products, it can act as a processing solvent for cleaners and degreasers. In coatings and inks, it serves as a solvent or processing aid to dissolve resins and adjust rheology. In industrial manufacturing, it is used as a solvent or building block for synthesizing other chemicals, subject to applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1247.44
    methanol 1293.65
    isopropanol 1160.96
    water 1.29
    ethyl acetate 1721.58
    n-propanol 1271.5
    acetone 2053.6
    n-butanol 1200.26
    acetonitrile 2020.03
    DMF 2316.59
    toluene 940.21
    isobutanol 1027.27
    1,4-dioxane 2542.1
    methyl acetate 1521.11
    THF 2690.69
    2-butanone 1736.8
    n-pentanol 703.98
    sec-butanol 971.54
    n-hexane 496.42
    ethylene glycol 168.21
    NMP 1594.54
    cyclohexane 574.03
    DMSO 1006.9
    n-butyl acetate 1190.94
    n-octanol 485.86
    chloroform 3996.36
    n-propyl acetate 808.18
    acetic acid 707.42
    dichloromethane 3094.79
    cyclohexanone 2481.56
    propylene glycol 283.58
    isopropyl acetate 969.07
    DMAc 1476.98
    2-ethoxyethanol 638.54
    isopentanol 980.47
    n-heptane 183.37
    ethyl formate 895.22
    1,2-dichloroethane 2213.42
    n-hexanol 1166.86
    2-methoxyethanol 1177.96
    isobutyl acetate 558.32
    tetrachloromethane 575.92
    n-pentyl acetate 562.59
    transcutol 2162.24
    n-heptanol 414.31
    ethylbenzene 591.46
    MIBK 858.69
    2-propoxyethanol 1232.43
    tert-butanol 1276.09
    MTBE 1566.41
    2-butoxyethanol 579.47
    propionic acid 852.3
    o-xylene 560.74
    formic acid 197.31
    diethyl ether 2006.76
    m-xylene 640.39
    p-xylene 662.67
    chlorobenzene 1131.04
    dimethyl carbonate 513.98
    n-octane 83.72
    formamide 289.83
    cyclopentanone 2224.48
    2-pentanone 1543.82
    anisole 924.47
    cyclopentyl methyl ether 1556.71
    gamma-butyrolactone 2090.39
    1-methoxy-2-propanol 991.42
    pyridine 1568.05
    3-pentanone 1290.54
    furfural 1382.66
    n-dodecane 53.93
    diethylene glycol 644.49
    diisopropyl ether 549.44
    tert-amyl alcohol 958.83
    acetylacetone 1206.6
    n-hexadecane 64.87
    acetophenone 729.88
    methyl propionate 1236.87
    isopentyl acetate 989.78
    trichloroethylene 3419.62
    n-nonanol 394.24
    cyclohexanol 1179.91
    benzyl alcohol 581.99
    2-ethylhexanol 598.15
    isooctanol 335.08
    dipropyl ether 840.3
    1,2-dichlorobenzene 947.79
    ethyl lactate 324.33
    propylene carbonate 1172.64
    n-methylformamide 851.95
    2-pentanol 855.14
    n-pentane 300.66
    1-propoxy-2-propanol 847.2
    1-methoxy-2-propyl acetate 900.32
    2-(2-methoxypropoxy) propanol 485.76
    mesitylene 392.53
    ε-caprolactone 1717.47
    p-cymene 264.26
    epichlorohydrin 2297.85
    1,1,1-trichloroethane 2102.39
    2-aminoethanol 400.63
    morpholine-4-carbaldehyde 1566.39
    sulfolane 1786.49
    2,2,4-trimethylpentane 107.64
    2-methyltetrahydrofuran 2060.44
    n-hexyl acetate 960.53
    isooctane 91.21
    2-(2-butoxyethoxy)ethanol 734.51
    sec-butyl acetate 583.77
    tert-butyl acetate 950.75
    decalin 218.51
    glycerin 345.02
    diglyme 1321.31
    acrylic acid 628.74
    isopropyl myristate 331.59
    n-butyric acid 1298.47
    acetyl acetate 812.06
    di(2-ethylhexyl) phthalate 253.44
    ethyl propionate 754.42
    nitromethane 1300.77
    1,2-diethoxyethane 984.05
    benzonitrile 863.4
    trioctyl phosphate 195.54
    1-bromopropane 1621.4
    gamma-valerolactone 2188.23
    n-decanol 279.94
    triethyl phosphate 263.71
    4-methyl-2-pentanol 450.94
    propionitrile 1574.93
    vinylene carbonate 1094.99
    1,1,2-trichlorotrifluoroethane 1130.91
    DMS 689.5
    cumene 370.07
    2-octanol 321.23
    2-hexanone 958.87
    octyl acetate 413.44
    limonene 429.45
    1,2-dimethoxyethane 1504.32
    ethyl orthosilicate 263.51
    tributyl phosphate 263.02
    diacetone alcohol 815.01
    N,N-dimethylaniline 550.87
    acrylonitrile 1460.51
    aniline 865.07
    1,3-propanediol 607.32
    bromobenzene 1224.12
    dibromomethane 2147.82
    1,1,2,2-tetrachloroethane 2950.29
    2-methyl-cyclohexyl acetate 516.38
    tetrabutyl urea 317.44
    diisobutyl methanol 294.67
    2-phenylethanol 634.2
    styrene 697.83
    dioctyl adipate 389.18
    dimethyl sulfate 649.03
    ethyl butyrate 716.67
    methyl lactate 443.8
    butyl lactate 399.0
    diethyl carbonate 445.88
    propanediol butyl ether 529.71
    triethyl orthoformate 433.02
    p-tert-butyltoluene 265.77
    methyl 4-tert-butylbenzoate 524.28
    morpholine 2517.16
    tert-butylamine 932.35
    n-dodecanol 205.47
    dimethoxymethane 1275.98
    ethylene carbonate 1026.28
    cyrene 445.34
    2-ethoxyethyl acetate 665.58
    2-ethylhexyl acetate 746.52
    1,2,4-trichlorobenzene 1008.11
    4-methylpyridine 1720.15
    dibutyl ether 729.77
    2,6-dimethyl-4-heptanol 294.67
    DEF 1517.72
    dimethyl isosorbide 784.19
    tetrachloroethylene 1751.45
    eugenol 458.7
    triacetin 616.36
    span 80 466.01
    1,4-butanediol 246.95
    1,1-dichloroethane 2491.69
    2-methyl-1-pentanol 616.17
    methyl formate 727.42
    2-methyl-1-butanol 947.07
    n-decane 106.95
    butyronitrile 1618.39
    3,7-dimethyl-1-octanol 418.48
    1-chlorooctane 437.32
    1-chlorotetradecane 144.13
    n-nonane 116.89
    undecane 73.58
    tert-butylcyclohexane 193.33
    cyclooctane 171.44
    cyclopentanol 994.36
    tetrahydropyran 2725.37
    tert-amyl methyl ether 989.89
    2,5,8-trioxanonane 758.72
    1-hexene 1220.62
    2-isopropoxyethanol 533.12
    2,2,2-trifluoroethanol 294.72
    methyl butyrate 1017.89

    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