1-(2,4-Diethylphenyl)ethan-1-one

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  • Identifiers

    CAS number
    52191-01-2

    Molecular formula
    C12H16O

    SMILES
    CCC1=CC(=C(C=C1)C(=O)C)CC

    Safety labels

  • Odor profile

    Fragrance
    Herbal 67.06%
    Spicy 52.48%
    Sweet 49.97%
    Floral 47.57%
    Woody 45.04%
    Phenolic 42.13%
    Earthy 36.19%
    Musty 35.27%
    Hay 32.79%
    Animal 32.67%

     

    Flavor
    Woody 62.64%
    Spicy 57.4%
    Herbal 50.69%
    Floral 45.36%
    Sweet 41.01%
    Spice 34.93%
    Earthy 30.21%
    Clove 29.29%
    Phenolic 29.2%
    Minty 27.86%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.54 (weak base)

    Molecular weight
    176.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    250°C

    Flash point

    • 107.05 ˚C est.

  • Synonyms

    • 1-(2,4-Diethylphenyl)ethan-1-one
    • 52191-01-2
    • Ethanone, 1-(2,4-diethylphenyl)-
    • EINECS 257-727-3
    • 5MJ1D14W7W
    • DTXSID2068715
    • RefChem:420446
    • DTXCID5041142
    • 257-727-3
    • 1-(2,4-diethylphenyl)ethanone
    • UNII-5MJ1D14W7W
    • 2',4'-diethyl acetophenone
    • SCHEMBL3737547
    • SCHEMBL29827550
    • DAMITWKYTRCTAO-UHFFFAOYSA-N
    • DB-310835
    • NS00012222
    • Q27262568
    • 52191-01-2

  • Applications

    1-(2,4-Diethylphenyl)ethan-1-one is primarily used as an intermediate in fragrance chemistry, acting as a precursor for various aroma compounds and contributing to scent profiles in perfumery. It may also serve as an odorant or fragrance ingredient in cosmetics and personal care products, as well as in household formulations. In industrial manufacturing, it is often evaluated as a building block for aroma-related intermediates and can be incorporated into coatings, inks, or polymer formulations to impart fragrance. Use is typically subject to formulation requirements and regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1249.33
    methanol 1647.48
    isopropanol 870.42
    water 0.53
    ethyl acetate 2120.85
    n-propanol 1262.75
    acetone 3096.23
    n-butanol 1071.0
    acetonitrile 3400.76
    DMF 4446.14
    toluene 1703.94
    isobutanol 888.25
    1,4-dioxane 4071.15
    methyl acetate 2217.06
    THF 3864.51
    2-butanone 2475.19
    n-pentanol 705.94
    sec-butanol 856.03
    n-hexane 438.21
    ethylene glycol 180.74
    NMP 3196.68
    cyclohexane 707.33
    DMSO 2431.47
    n-butyl acetate 1460.61
    n-octanol 376.37
    chloroform 6880.26
    n-propyl acetate 1062.15
    acetic acid 742.99
    dichloromethane 7578.78
    cyclohexanone 3993.9
    propylene glycol 202.88
    isopropyl acetate 938.97
    DMAc 1844.64
    2-ethoxyethanol 722.9
    isopentanol 787.01
    n-heptane 150.83
    ethyl formate 1381.4
    1,2-dichloroethane 5662.35
    n-hexanol 958.83
    2-methoxyethanol 1400.29
    isobutyl acetate 614.15
    tetrachloromethane 1102.48
    n-pentyl acetate 790.17
    transcutol 1896.02
    n-heptanol 349.79
    ethylbenzene 823.63
    MIBK 858.05
    2-propoxyethanol 1141.78
    tert-butanol 943.95
    MTBE 1488.16
    2-butoxyethanol 537.68
    propionic acid 954.81
    o-xylene 799.09
    formic acid 199.37
    diethyl ether 2697.22
    m-xylene 909.11
    p-xylene 863.85
    chlorobenzene 2211.85
    dimethyl carbonate 727.71
    n-octane 81.28
    formamide 505.43
    cyclopentanone 3896.85
    2-pentanone 1895.43
    anisole 1229.0
    cyclopentyl methyl ether 2160.14
    gamma-butyrolactone 3801.96
    1-methoxy-2-propanol 927.95
    pyridine 3413.52
    3-pentanone 1773.48
    furfural 2263.92
    n-dodecane 48.58
    diethylene glycol 627.93
    diisopropyl ether 506.04
    tert-amyl alcohol 823.73
    acetylacetone 1463.32
    n-hexadecane 61.06
    acetophenone 966.92
    methyl propionate 1769.01
    isopentyl acetate 1011.4
    trichloroethylene 7487.31
    n-nonanol 310.43
    cyclohexanol 1268.08
    benzyl alcohol 761.17
    2-ethylhexanol 514.78
    isooctanol 286.01
    dipropyl ether 796.79
    1,2-dichlorobenzene 1649.95
    ethyl lactate 320.18
    propylene carbonate 1607.47
    n-methylformamide 1965.69
    2-pentanol 659.6
    n-pentane 298.36
    1-propoxy-2-propanol 697.68
    1-methoxy-2-propyl acetate 877.18
    2-(2-methoxypropoxy) propanol 413.49
    mesitylene 507.73
    ε-caprolactone 2497.45
    p-cymene 312.29
    epichlorohydrin 4260.53
    1,1,1-trichloroethane 3587.77
    2-aminoethanol 394.97
    morpholine-4-carbaldehyde 2449.46
    sulfolane 3262.89
    2,2,4-trimethylpentane 100.49
    2-methyltetrahydrofuran 3088.66
    n-hexyl acetate 1082.98
    isooctane 81.11
    2-(2-butoxyethoxy)ethanol 621.31
    sec-butyl acetate 631.13
    tert-butyl acetate 882.93
    decalin 243.95
    glycerin 258.81
    diglyme 1363.78
    acrylic acid 780.12
    isopropyl myristate 332.63
    n-butyric acid 1261.08
    acetyl acetate 832.63
    di(2-ethylhexyl) phthalate 257.79
    ethyl propionate 987.34
    nitromethane 2139.19
    1,2-diethoxyethane 1169.63
    benzonitrile 1456.42
    trioctyl phosphate 209.86
    1-bromopropane 3035.68
    gamma-valerolactone 3553.19
    n-decanol 220.24
    triethyl phosphate 302.47
    4-methyl-2-pentanol 324.2
    propionitrile 2594.36
    vinylene carbonate 1504.0
    1,1,2-trichlorotrifluoroethane 1463.53
    DMS 835.23
    cumene 430.98
    2-octanol 294.03
    2-hexanone 1215.08
    octyl acetate 449.17
    limonene 495.44
    1,2-dimethoxyethane 1937.36
    ethyl orthosilicate 296.92
    tributyl phosphate 265.02
    diacetone alcohol 714.02
    N,N-dimethylaniline 706.84
    acrylonitrile 2834.37
    aniline 1470.41
    1,3-propanediol 586.95
    bromobenzene 2635.5
    dibromomethane 5100.3
    1,1,2,2-tetrachloroethane 4927.09
    2-methyl-cyclohexyl acetate 514.88
    tetrabutyl urea 359.87
    diisobutyl methanol 247.48
    2-phenylethanol 733.96
    styrene 1123.33
    dioctyl adipate 413.4
    dimethyl sulfate 979.32
    ethyl butyrate 795.29
    methyl lactate 424.35
    butyl lactate 412.79
    diethyl carbonate 487.54
    propanediol butyl ether 420.97
    triethyl orthoformate 447.93
    p-tert-butyltoluene 289.89
    methyl 4-tert-butylbenzoate 553.51
    morpholine 4094.54
    tert-butylamine 681.48
    n-dodecanol 164.65
    dimethoxymethane 2229.81
    ethylene carbonate 1388.89
    cyrene 473.43
    2-ethoxyethyl acetate 907.42
    2-ethylhexyl acetate 833.12
    1,2,4-trichlorobenzene 1713.03
    4-methylpyridine 3377.59
    dibutyl ether 742.49
    2,6-dimethyl-4-heptanol 247.48
    DEF 2250.91
    dimethyl isosorbide 854.12
    tetrachloroethylene 3351.87
    eugenol 526.2
    triacetin 626.45
    span 80 403.22
    1,4-butanediol 238.2
    1,1-dichloroethane 4582.95
    2-methyl-1-pentanol 610.36
    methyl formate 1514.54
    2-methyl-1-butanol 862.53
    n-decane 95.4
    butyronitrile 2128.75
    3,7-dimethyl-1-octanol 322.13
    1-chlorooctane 456.74
    1-chlorotetradecane 149.91
    n-nonane 104.52
    undecane 65.82
    tert-butylcyclohexane 190.85
    cyclooctane 204.18
    cyclopentanol 1257.11
    tetrahydropyran 4244.24
    tert-amyl methyl ether 971.05
    2,5,8-trioxanonane 749.17
    1-hexene 1194.9
    2-isopropoxyethanol 502.38
    2,2,2-trifluoroethanol 294.6
    methyl butyrate 1414.98

    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