2-Ethylbutyrophenone

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  • Identifiers

    CAS number
    5682-46-2

    Molecular formula
    C12H16O

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

  • Odor profile

    Fragrance
    Fruity 67.49%
    Herbal 55.34%
    Woody 44.76%
    Balsamic 38.95%
    Sweet 38.27%
    Mint 35.74%
    Berry 32.71%
    Spicy 31.24%
    Floral 31.08%
    Dry 29.74%

     

    Flavor
    Herbal 34.39%
    Balsam 31.35%
    Fruity 28.97%
    Green 25.84%
    Sweet 22.9%
    Floral 22.15%
    Valerian 21.63%
    Genet 20.3%
    Heather 20.09%
    Musty 20.0%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.73 (neutral)

    Molecular weight
    176.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    252°C

    Flash point

    • 101.86 ˚C est.

  • Synonyms

    • 2-Ethylbutyrophenone
    • 5682-46-2
    • 1-Butanone, 2-ethyl-1-phenyl-
    • EINECS 227-143-3
    • DTXSID7063976
    • 2-ethyl-1-phenylbutan-1-one
    • SCHEMBL1629814
    • DTXCID9042120
    • KLAMVBJBHNQYSB-UHFFFAOYSA-N
    • AKOS009338707
    • DB-279225
    • NS00033586
    • 227-143-3

  • Applications

    2-Ethylbutyrophenone (CAS 5682-46-2) is primarily used as an organic synthesis intermediate, serving as a building block in the preparation of butyrophenone-type pharmaceutical derivatives; in medicinal chemistry and drug development, it is evaluated as a precursor for synthesis of CNS-active compounds; it is used in industrial manufacturing as an intermediate in scale-up routes for related chemicals; it is also used in research laboratories for reaction screening and as a reference material in synthetic methodology studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3440.27
    methanol 3398.02
    isopropanol 3273.36
    water 6.46
    ethyl acetate 4152.29
    n-propanol 3412.26
    acetone 7240.71
    n-butanol 3342.3
    acetonitrile 8886.87
    DMF 7689.83
    toluene 2255.07
    isobutanol 3034.66
    1,4-dioxane 5379.5
    methyl acetate 4487.71
    THF 4705.18
    2-butanone 5302.63
    n-pentanol 1792.41
    sec-butanol 2592.57
    n-hexane 775.54
    ethylene glycol 382.89
    NMP 5111.51
    cyclohexane 1440.97
    DMSO 2785.76
    n-butyl acetate 3802.75
    n-octanol 1383.71
    chloroform 16792.53
    n-propyl acetate 2727.46
    acetic acid 2974.84
    dichloromethane 16112.43
    cyclohexanone 8402.09
    propylene glycol 501.11
    isopropyl acetate 2065.63
    DMAc 3698.99
    2-ethoxyethanol 1597.11
    isopentanol 2534.8
    n-heptane 411.25
    ethyl formate 4074.71
    1,2-dichloroethane 10805.31
    n-hexanol 2150.55
    2-methoxyethanol 2865.44
    isobutyl acetate 1425.88
    tetrachloromethane 2667.68
    n-pentyl acetate 2192.45
    transcutol 3901.88
    n-heptanol 1147.04
    ethylbenzene 1320.78
    MIBK 1843.98
    2-propoxyethanol 2130.49
    tert-butanol 2631.4
    MTBE 2651.17
    2-butoxyethanol 1465.95
    propionic acid 2755.52
    o-xylene 1218.69
    formic acid 634.81
    diethyl ether 3840.98
    m-xylene 1291.61
    p-xylene 1692.03
    chlorobenzene 5393.31
    dimethyl carbonate 1324.03
    n-octane 251.86
    formamide 1875.65
    cyclopentanone 6795.3
    2-pentanone 4054.29
    anisole 2108.43
    cyclopentyl methyl ether 2681.12
    gamma-butyrolactone 6949.51
    1-methoxy-2-propanol 1955.66
    pyridine 8144.38
    3-pentanone 3122.96
    furfural 5125.63
    n-dodecane 169.2
    diethylene glycol 977.17
    diisopropyl ether 899.18
    tert-amyl alcohol 1994.4
    acetylacetone 2985.44
    n-hexadecane 202.61
    acetophenone 1916.67
    methyl propionate 2972.72
    isopentyl acetate 2529.27
    trichloroethylene 17876.62
    n-nonanol 1079.75
    cyclohexanol 3189.13
    benzyl alcohol 1526.54
    2-ethylhexanol 1277.79
    isooctanol 908.76
    dipropyl ether 1589.42
    1,2-dichlorobenzene 3948.98
    ethyl lactate 776.63
    propylene carbonate 4011.81
    n-methylformamide 4810.31
    2-pentanol 2057.85
    n-pentane 619.69
    1-propoxy-2-propanol 1660.92
    1-methoxy-2-propyl acetate 1648.54
    2-(2-methoxypropoxy) propanol 809.44
    mesitylene 831.71
    ε-caprolactone 5389.86
    p-cymene 646.94
    epichlorohydrin 7115.81
    1,1,1-trichloroethane 8532.62
    2-aminoethanol 1053.68
    morpholine-4-carbaldehyde 3761.66
    sulfolane 4842.97
    2,2,4-trimethylpentane 219.73
    2-methyltetrahydrofuran 4263.52
    n-hexyl acetate 2744.85
    isooctane 182.1
    2-(2-butoxyethoxy)ethanol 1314.95
    sec-butyl acetate 1346.25
    tert-butyl acetate 1658.64
    decalin 405.52
    glycerin 527.5
    diglyme 2898.12
    acrylic acid 2321.41
    isopropyl myristate 843.07
    n-butyric acid 4242.37
    acetyl acetate 1913.88
    di(2-ethylhexyl) phthalate 518.14
    ethyl propionate 2030.92
    nitromethane 6307.61
    1,2-diethoxyethane 2506.23
    benzonitrile 4025.28
    trioctyl phosphate 492.04
    1-bromopropane 5516.44
    gamma-valerolactone 6383.95
    n-decanol 733.52
    triethyl phosphate 642.76
    4-methyl-2-pentanol 854.74
    propionitrile 6173.56
    vinylene carbonate 4176.21
    1,1,2-trichlorotrifluoroethane 3090.53
    DMS 1521.44
    cumene 791.14
    2-octanol 987.14
    2-hexanone 2781.77
    octyl acetate 1129.98
    limonene 975.61
    1,2-dimethoxyethane 3566.2
    ethyl orthosilicate 618.33
    tributyl phosphate 638.73
    diacetone alcohol 1427.86
    N,N-dimethylaniline 1148.22
    acrylonitrile 6985.58
    aniline 2653.86
    1,3-propanediol 1748.06
    bromobenzene 5803.22
    dibromomethane 10534.6
    1,1,2,2-tetrachloroethane 11758.91
    2-methyl-cyclohexyl acetate 1061.11
    tetrabutyl urea 847.65
    diisobutyl methanol 627.28
    2-phenylethanol 1347.48
    styrene 2057.44
    dioctyl adipate 982.09
    dimethyl sulfate 1510.34
    ethyl butyrate 2052.96
    methyl lactate 871.38
    butyl lactate 1204.81
    diethyl carbonate 1341.49
    propanediol butyl ether 1192.25
    triethyl orthoformate 1139.48
    p-tert-butyltoluene 553.51
    methyl 4-tert-butylbenzoate 1158.35
    morpholine 5782.02
    tert-butylamine 2014.48
    n-dodecanol 529.55
    dimethoxymethane 2859.36
    ethylene carbonate 3729.12
    cyrene 776.23
    2-ethoxyethyl acetate 1972.01
    2-ethylhexyl acetate 1922.4
    1,2,4-trichlorobenzene 3715.75
    4-methylpyridine 7292.23
    dibutyl ether 1890.29
    2,6-dimethyl-4-heptanol 627.28
    DEF 4552.62
    dimethyl isosorbide 1487.86
    tetrachloroethylene 7545.65
    eugenol 1084.71
    triacetin 1395.29
    span 80 889.76
    1,4-butanediol 678.02
    1,1-dichloroethane 11091.0
    2-methyl-1-pentanol 1460.27
    methyl formate 3598.25
    2-methyl-1-butanol 2526.71
    n-decane 331.02
    butyronitrile 6218.54
    3,7-dimethyl-1-octanol 987.38
    1-chlorooctane 1366.62
    1-chlorotetradecane 427.98
    n-nonane 363.76
    undecane 227.18
    tert-butylcyclohexane 333.86
    cyclooctane 357.93
    cyclopentanol 2993.24
    tetrahydropyran 6357.9
    tert-amyl methyl ether 1586.45
    2,5,8-trioxanonane 1409.57
    1-hexene 2129.88
    2-isopropoxyethanol 1040.96
    2,2,2-trifluoroethanol 1065.75
    methyl butyrate 3480.7

    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