2-Hexanone, 5-phenyl-

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  • Identifiers

    CAS number
    18216-74-5

    Molecular formula
    C12H16O

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

  • Odor profile

    Fragrance
    Floral 86.66%
    Woody 58.14%
    Fruity 56.71%
    Green 50.85%
    Sweet 48.16%
    Fresh 44.97%
    Rose 38.73%
    Balsamic 37.52%
    Jasmin 36.87%
    Powdery 33.88%

     

    Flavor
    Floral 67.17%
    Green 57.95%
    Herbal 44.03%
    Fresh 43.83%
    Woody 42.38%
    Sweet 41.26%
    Spicy 37.21%
    Fruity 36.45%
    Waxy 32.55%
    Rose 32.38%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.4 (weak base)

    Molecular weight
    176.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    254°C

    Flash point

    • 111.7 ˚C est.

  • Synonyms

    • 5-Phenylhexan-2-one
    • 2-Hexanone, 5-phenyl-
    • 18216-74-5
    • 5-Phenyl-2-hexanone
    • 5-Methyl-5-phenylpentane-2-one
    • DTXSID20885018
    • SCHEMBL270135
    • UBTPKYDISLNBLJ-UHFFFAOYSA-N
    • DTXCID101024430
    • EN300-1861806

  • Applications

    2-Hexanone, 5-phenyl- (CAS 18216-74-5) is used as a solvent and an organic synthesis intermediate in various industrial processes, with real-world applications including: as a fragrance ingredient or fixative in perfumes and fragrance formulations; as a solvent or processing aid in coatings, inks, and adhesives; as a key intermediate in the synthesis of aroma compounds and polymer materials; as an odorant or fragrance note in aroma formulations; and as a processing solvent or carrier in cosmetic or personal care formulations under applicable regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1626.15
    methanol 1878.98
    isopropanol 1103.45
    water 0.8
    ethyl acetate 2025.97
    n-propanol 1275.71
    acetone 2476.54
    n-butanol 990.63
    acetonitrile 2115.34
    DMF 1823.6
    toluene 561.45
    isobutanol 728.12
    1,4-dioxane 3005.49
    methyl acetate 1897.06
    THF 1805.02
    2-butanone 1898.07
    n-pentanol 700.98
    sec-butanol 792.68
    n-hexane 146.15
    ethylene glycol 304.44
    NMP 895.66
    cyclohexane 108.79
    DMSO 1955.38
    n-butyl acetate 890.47
    n-octanol 212.77
    chloroform 3365.03
    n-propyl acetate 777.69
    acetic acid 775.14
    dichloromethane 2710.62
    cyclohexanone 1541.1
    propylene glycol 466.37
    isopropyl acetate 846.36
    DMAc 1330.74
    2-ethoxyethanol 1005.29
    isopentanol 784.83
    n-heptane 41.36
    ethyl formate 678.7
    1,2-dichloroethane 2089.15
    n-hexanol 700.71
    2-methoxyethanol 1594.8
    isobutyl acetate 489.1
    tetrachloromethane 336.79
    n-pentyl acetate 351.94
    transcutol 4164.42
    n-heptanol 212.37
    ethylbenzene 299.57
    MIBK 577.21
    2-propoxyethanol 1203.9
    tert-butanol 1098.2
    MTBE 1349.7
    2-butoxyethanol 453.67
    propionic acid 925.5
    o-xylene 285.4
    formic acid 240.11
    diethyl ether 2004.56
    m-xylene 319.37
    p-xylene 325.04
    chlorobenzene 789.76
    dimethyl carbonate 400.99
    n-octane 17.23
    formamide 424.44
    cyclopentanone 1463.23
    2-pentanone 1247.64
    anisole 743.05
    cyclopentyl methyl ether 908.77
    gamma-butyrolactone 1453.72
    1-methoxy-2-propanol 1109.08
    pyridine 1574.5
    3-pentanone 1042.91
    furfural 1135.67
    n-dodecane 13.57
    diethylene glycol 766.55
    diisopropyl ether 311.3
    tert-amyl alcohol 750.61
    acetylacetone 1151.93
    n-hexadecane 16.36
    acetophenone 505.62
    methyl propionate 1302.91
    isopentyl acetate 732.16
    trichloroethylene 3075.04
    n-nonanol 184.42
    cyclohexanol 644.83
    benzyl alcohol 514.35
    2-ethylhexanol 353.15
    isooctanol 172.7
    dipropyl ether 548.02
    1,2-dichlorobenzene 613.37
    ethyl lactate 276.16
    propylene carbonate 738.28
    n-methylformamide 904.66
    2-pentanol 561.38
    n-pentane 68.55
    1-propoxy-2-propanol 735.29
    1-methoxy-2-propyl acetate 813.88
    2-(2-methoxypropoxy) propanol 485.22
    mesitylene 179.89
    ε-caprolactone 1162.18
    p-cymene 127.89
    epichlorohydrin 2243.66
    1,1,1-trichloroethane 1526.16
    2-aminoethanol 653.5
    morpholine-4-carbaldehyde 1402.89
    sulfolane 1257.6
    2,2,4-trimethylpentane 37.79
    2-methyltetrahydrofuran 1507.45
    n-hexyl acetate 557.87
    isooctane 32.44
    2-(2-butoxyethoxy)ethanol 757.0
    sec-butyl acetate 499.55
    tert-butyl acetate 748.99
    decalin 74.86
    glycerin 494.37
    diglyme 1427.05
    acrylic acid 613.44
    isopropyl myristate 187.69
    n-butyric acid 1091.85
    acetyl acetate 714.44
    di(2-ethylhexyl) phthalate 168.93
    ethyl propionate 692.3
    nitromethane 1679.61
    1,2-diethoxyethane 1244.72
    benzonitrile 654.15
    trioctyl phosphate 114.47
    1-bromopropane 1145.88
    gamma-valerolactone 1824.94
    n-decanol 137.37
    triethyl phosphate 193.14
    4-methyl-2-pentanol 287.14
    propionitrile 1269.46
    vinylene carbonate 700.73
    1,1,2-trichlorotrifluoroethane 1078.24
    DMS 551.63
    cumene 183.79
    2-octanol 139.54
    2-hexanone 854.2
    octyl acetate 230.77
    limonene 198.92
    1,2-dimethoxyethane 1605.86
    ethyl orthosilicate 194.35
    tributyl phosphate 174.88
    diacetone alcohol 727.05
    N,N-dimethylaniline 372.59
    acrylonitrile 1320.04
    aniline 761.52
    1,3-propanediol 817.42
    bromobenzene 819.05
    dibromomethane 1875.59
    1,1,2,2-tetrachloroethane 2525.41
    2-methyl-cyclohexyl acetate 339.46
    tetrabutyl urea 193.18
    diisobutyl methanol 174.52
    2-phenylethanol 462.63
    styrene 421.79
    dioctyl adipate 261.33
    dimethyl sulfate 513.26
    ethyl butyrate 525.55
    methyl lactate 383.96
    butyl lactate 299.2
    diethyl carbonate 328.18
    propanediol butyl ether 457.29
    triethyl orthoformate 323.54
    p-tert-butyltoluene 127.05
    methyl 4-tert-butylbenzoate 332.38
    morpholine 3088.53
    tert-butylamine 631.88
    n-dodecanol 102.53
    dimethoxymethane 1174.13
    ethylene carbonate 641.49
    cyrene 356.88
    2-ethoxyethyl acetate 653.63
    2-ethylhexyl acetate 526.62
    1,2,4-trichlorobenzene 708.9
    4-methylpyridine 1459.2
    dibutyl ether 438.81
    2,6-dimethyl-4-heptanol 174.52
    DEF 1212.42
    dimethyl isosorbide 676.25
    tetrachloroethylene 1438.54
    eugenol 357.56
    triacetin 521.75
    span 80 384.37
    1,4-butanediol 320.98
    1,1-dichloroethane 2063.3
    2-methyl-1-pentanol 552.4
    methyl formate 600.97
    2-methyl-1-butanol 676.8
    n-decane 25.52
    butyronitrile 1045.39
    3,7-dimethyl-1-octanol 252.92
    1-chlorooctane 162.91
    1-chlorotetradecane 56.7
    n-nonane 25.15
    undecane 17.72
    tert-butylcyclohexane 73.71
    cyclooctane 34.24
    cyclopentanol 551.37
    tetrahydropyran 2094.39
    tert-amyl methyl ether 713.78
    2,5,8-trioxanonane 827.75
    1-hexene 662.83
    2-isopropoxyethanol 694.72
    2,2,2-trifluoroethanol 236.53
    methyl butyrate 843.9

    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