alpha-Ethyl-beta-oxobenzenepropanoic acid

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  • Identifiers

    CAS number
    4385-98-2

    Molecular formula
    C11H12O3

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

  • Odor profile

    Fragrance
    Fruity 70.35%
    Sweet 50.62%
    Balsamic 48.55%
    Floral 40.31%
    Honey 35.36%
    Berry 35.29%
    Spicy 33.85%
    Caramellic 32.37%
    Grape 31.55%
    Dry 28.49%

     

    Flavor
    Odorless 47.89%
    Mild 29.21%
    Sour 28.73%
    Very mild 27.01%
    Fruity 26.06%
    Faint 25.47%
    Yeast 21.88%
    Urine 20.91%
    Cadaverous 20.45%
    Orange flower 20.24%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.86 (neutral)

    Molecular weight
    192.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    310°C

    Flash point

    • 157.75 ˚C est.

  • Synonyms

    • 4385-98-2
    • benzoylbutyric acid
    • benzoylbutanoic acid
    • SCHEMBL442090
    • DIMRGVFIRSHSEE-UHFFFAOYSA-N
    • DTXSID001297824
    • alpha-Ethyl-beta-oxobenzenepropanoic acid
    • I+/--Ethyl-I(2)-oxobenzenepropanoic acid

  • Applications

    alpha-Ethyl-beta-oxobenzenepropanoic acid (CAS 4385-98-2) is commonly used as an organic intermediate in chemical synthesis. In the pharmaceutical sector, it is used as a building block for aryl-substituted beta-keto derivatives and related precursors used in medicinal chemistry. In agrochemical development, it is evaluated as a precursor for synthesis of active agrochemicals and related aryl-keto frameworks. In polymer and plastics chemistry, it can serve as a building block for specialty monomers containing beta-dicarbonyl functionality for advanced polymer systems. In coatings, inks, and related specialty chemicals, it is used as a starting material for complex synthetic routes that introduce functional groups and tailor properties. Additionally, it is commonly used in research and development as a versatile precursor for constructing more complex molecules, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 475.98
    methanol 715.21
    isopropanol 369.04
    water 1.19
    ethyl acetate 150.8
    n-propanol 366.79
    acetone 368.33
    n-butanol 309.16
    acetonitrile 205.42
    DMF 1805.04
    toluene 74.56
    isobutanol 239.19
    1,4-dioxane 407.29
    methyl acetate 175.73
    THF 595.06
    2-butanone 247.84
    n-pentanol 214.67
    sec-butanol 277.81
    n-hexane 8.87
    ethylene glycol 160.55
    NMP 947.24
    cyclohexane 9.84
    DMSO 1369.6
    n-butyl acetate 116.78
    n-octanol 88.22
    chloroform 330.35
    n-propyl acetate 109.33
    acetic acid 234.63
    dichloromethane 353.92
    cyclohexanone 384.65
    propylene glycol 180.01
    isopropyl acetate 95.41
    DMAc 751.7
    2-ethoxyethanol 227.14
    isopentanol 203.77
    n-heptane 4.47
    ethyl formate 131.86
    1,2-dichloroethane 325.68
    n-hexanol 178.52
    2-methoxyethanol 500.12
    isobutyl acetate 64.48
    tetrachloromethane 23.64
    n-pentyl acetate 76.37
    transcutol 392.39
    n-heptanol 90.75
    ethylbenzene 54.62
    MIBK 132.41
    2-propoxyethanol 253.53
    tert-butanol 324.78
    MTBE 124.47
    2-butoxyethanol 144.25
    propionic acid 209.54
    o-xylene 62.89
    formic acid 129.47
    diethyl ether 134.91
    m-xylene 68.31
    p-xylene 60.88
    chlorobenzene 124.4
    dimethyl carbonate 112.87
    n-octane 3.41
    formamide 257.41
    cyclopentanone 535.77
    2-pentanone 213.15
    anisole 130.25
    cyclopentyl methyl ether 222.21
    gamma-butyrolactone 578.81
    1-methoxy-2-propanol 390.89
    pyridine 244.42
    3-pentanone 134.62
    furfural 348.88
    n-dodecane 4.7
    diethylene glycol 242.74
    diisopropyl ether 36.95
    tert-amyl alcohol 241.78
    acetylacetone 202.35
    n-hexadecane 5.45
    acetophenone 138.93
    methyl propionate 187.34
    isopentyl acetate 98.78
    trichloroethylene 474.35
    n-nonanol 73.13
    cyclohexanol 217.62
    benzyl alcohol 144.04
    2-ethylhexanol 78.45
    isooctanol 70.93
    dipropyl ether 57.17
    1,2-dichlorobenzene 111.6
    ethyl lactate 84.98
    propylene carbonate 253.02
    n-methylformamide 559.37
    2-pentanol 182.75
    n-pentane 6.36
    1-propoxy-2-propanol 161.36
    1-methoxy-2-propyl acetate 129.0
    2-(2-methoxypropoxy) propanol 118.86
    mesitylene 43.48
    ε-caprolactone 274.2
    p-cymene 32.74
    epichlorohydrin 524.28
    1,1,1-trichloroethane 136.42
    2-aminoethanol 284.61
    morpholine-4-carbaldehyde 464.41
    sulfolane 805.39
    2,2,4-trimethylpentane 7.44
    2-methyltetrahydrofuran 311.53
    n-hexyl acetate 122.42
    isooctane 6.86
    2-(2-butoxyethoxy)ethanol 170.6
    sec-butyl acetate 66.95
    tert-butyl acetate 110.41
    decalin 11.91
    glycerin 235.98
    diglyme 277.45
    acrylic acid 196.28
    isopropyl myristate 45.36
    n-butyric acid 225.88
    acetyl acetate 82.86
    di(2-ethylhexyl) phthalate 54.74
    ethyl propionate 96.49
    nitromethane 399.52
    1,2-diethoxyethane 102.38
    benzonitrile 142.23
    trioctyl phosphate 46.06
    1-bromopropane 137.72
    gamma-valerolactone 468.94
    n-decanol 55.95
    triethyl phosphate 47.34
    4-methyl-2-pentanol 90.68
    propionitrile 180.29
    vinylene carbonate 209.76
    1,1,2-trichlorotrifluoroethane 290.08
    DMS 100.28
    cumene 41.53
    2-octanol 63.42
    2-hexanone 134.28
    octyl acetate 63.03
    limonene 46.84
    1,2-dimethoxyethane 305.41
    ethyl orthosilicate 43.04
    tributyl phosphate 47.95
    diacetone alcohol 201.72
    N,N-dimethylaniline 98.56
    acrylonitrile 243.68
    aniline 146.83
    1,3-propanediol 311.51
    bromobenzene 105.56
    dibromomethane 226.63
    1,1,2,2-tetrachloroethane 402.3
    2-methyl-cyclohexyl acetate 74.11
    tetrabutyl urea 73.83
    diisobutyl methanol 47.16
    2-phenylethanol 122.0
    styrene 67.33
    dioctyl adipate 65.55
    dimethyl sulfate 230.29
    ethyl butyrate 74.67
    methyl lactate 156.64
    butyl lactate 84.69
    diethyl carbonate 54.88
    propanediol butyl ether 147.96
    triethyl orthoformate 53.2
    p-tert-butyltoluene 31.69
    methyl 4-tert-butylbenzoate 111.59
    morpholine 500.2
    tert-butylamine 157.3
    n-dodecanol 42.64
    dimethoxymethane 435.41
    ethylene carbonate 171.4
    cyrene 157.27
    2-ethoxyethyl acetate 95.45
    2-ethylhexyl acetate 72.49
    1,2,4-trichlorobenzene 143.67
    4-methylpyridine 253.89
    dibutyl ether 55.97
    2,6-dimethyl-4-heptanol 47.16
    DEF 326.98
    dimethyl isosorbide 187.35
    tetrachloroethylene 199.69
    eugenol 121.83
    triacetin 98.58
    span 80 108.78
    1,4-butanediol 140.12
    1,1-dichloroethane 236.02
    2-methyl-1-pentanol 153.95
    methyl formate 305.74
    2-methyl-1-butanol 208.49
    n-decane 6.8
    butyronitrile 182.89
    3,7-dimethyl-1-octanol 70.45
    1-chlorooctane 41.75
    1-chlorotetradecane 17.28
    n-nonane 5.95
    undecane 5.64
    tert-butylcyclohexane 11.4
    cyclooctane 3.67
    cyclopentanol 272.54
    tetrahydropyran 309.55
    tert-amyl methyl ether 107.77
    2,5,8-trioxanonane 196.95
    1-hexene 53.64
    2-isopropoxyethanol 149.84
    2,2,2-trifluoroethanol 91.67
    methyl butyrate 141.12

    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