Ethyl benzoylacetate

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  • Identifiers

    CAS number
    94-02-0

    Molecular formula
    C11H12O3

    SMILES
    CCOC(=O)CC(=O)C1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 81.35%
    Sweet 70.31%
    Balsamic 57.75%
    Floral 51.18%
    Honey 49.25%
    Spicy 45.93%
    Caramellic 41.76%
    Berry 40.85%
    Woody 37.24%
    Cherry 36.29%

     

    Flavor
    Sweet 71.67%
    Fruity 57.58%
    Floral 54.1%
    Balsam 46.65%
    Honey 39.69%
    Grape 37.54%
    Strawberry 37.13%
    Powdery 32.43%
    Wintergreen 31.31%
    Berry 29.65%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    6.9 (neutral)

    Molecular weight
    192.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • < 0 °C

    Boiling point

    • 265.00 to 270.00 °C. @ 760.00 mm Hg

    Flash point

    • 132.22 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in organic solvents, oils
    • miscible at room temperature (in ethanol)

  • Synonyms

    • ETHYL BENZOYLACETATE
    • Ethyl 3-oxo-3-phenylpropanoate
    • 94-02-0
    • Ethyl benzoyl acetate
    • Benzoylacetic acid ethyl ester
    • Ethyl beta-oxobenzenepropanoate
    • Benzoylacetic acid, ethyl ester
    • Ethyl 3-phenyl-3-oxopropanoate
    • Benzenepropanoic acid, beta-oxo-, ethyl ester
    • Acetic acid, benzoyl-, ethyl ester
    • Ethyl 3-oxo-3-phenylpropionate
    • 1-Ethoxy-3-phenylpropane-1,3-dione
    • FEMA No. 2423
    • UNII-K8CHJ4MKM0
    • K8CHJ4MKM0
    • EINECS 202-295-3
    • ethylbenzoyl acetate
    • MFCD00009196
    • NSC 227214
    • Benzenepropanoic acid, .beta.-oxo-, ethyl ester
    • BRN 0389944
    • DTXSID4047094
    • AI3-01353
    • NSC-6774
    • NSC-227214
    • 3-oxo-3-phenyl-propionic acid ethyl ester
    • DTXCID2027094
    • Ethyl .beta.-oxobenzenepropanoate
    • ETHYL BENZOYLACETATE [MI]
    • 3-OXO,3-PHENYL-PROPANOIC ACID,ETHYL ESTER
    • 4-10-00-02756 (Beilstein Handbook Reference)
    • ETHYL BENZOYL ACETATE [FCC]
    • ethylbenzoylacetate
    • ETHYL BENZOYL ACETATE [FHFI]
    • 3-oxo-3-phenylpropionic acid ethyl ester
    • 3-OXO-3-PHENYLPROPANOIC ACID ETHYL ESTER
    • ethyl 2-benzoylacetate
    • Ethyl 3oxo3phenylpropanoate
    • Ethyl 3phenyl3oxopropanoate
    • Ethyl 3phenyl3oxopropionate
    • Ethyl benzoylacetate, 97%
    • Ethyl betaoxobenzenepropanoate
    • benzoyl-acetic acid-ethylester
    • 1Ethoxy3phenylpropane1,3dione
    • SCHEMBL124577
    • benzoyl acetic acid ethyl ester
    • ethyl 3-phenyl-3-oxopropionate
    • CHEMBL3182719
    • Ethyl betaketobetaphenylpropionate
    • FEMA 2423
    • NSC6774
    • CHEBI:173927
    • Acetic acid, benzoyl, ethyl ester
    • Ethyl 3-oxo-3-phenylpropanoate #
    • ethyl 3-phenyl-beta-ketopropanoate
    • HMS1789K04
    • ALBB-010188
    • STR00545
    • Tox21_302326
    • BBL027743
    • NSC227214
    • STK499920
    • AKOS000119880
    • betaOxobenzenepropanoic acid ethyl ester
    • CS-W007617
    • FE01440
    • CAS-94-02-0
    • s12382
    • NCGC00256276-01
    • AC-14224
    • SY003149
    • Benzenepropanoic acid, betaoxo, ethyl ester
    • DB-010078
    • Ethyl benzoylacetate, technical grade, 90%
    • B0097
    • NS00012374
    • EN300-17880
    • Ethyl benzoylacetate, technical, >=95% (HPLC)
    • Ethyl benzoylacetate, Lonza quality, >=98% (GC)
    • Ethyl benzoylacetate, redist., >=97.0% (HPLC)
    • Ethyl benzoylacetate, Lonza quality, >=91.0% (GC)
    • Q27282091
    • Z57055787
    • F0787-0004

  • Applications

    Ethyl benzoylacetate (CAS 94-02-0) is a versatile beta-ketoester used as a fragrance and flavor intermediate, serving as a practical building block for aroma and taste formulations. In perfumery and cosmetics, it functions as an aroma component and a synthetic precursor for fragrance customization; in the flavor sector it helps shape scent profiles in formulations. It also acts as a general building block for organic synthesis in industrial manufacturing, enabling Knoevenagel-type condensations and access to heterocyclic derivatives, and it is employed as a synthetic intermediate in pharmaceutical R&D. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 125.67
    methanol 191.78
    isopropanol 68.54
    water 0.6
    ethyl acetate 158.28
    n-propanol 72.93
    acetone 385.28
    n-butanol 63.23
    acetonitrile 230.94
    DMF 1029.19
    toluene 51.01
    isobutanol 48.42
    1,4-dioxane 417.48
    methyl acetate 202.54
    THF 487.8
    2-butanone 167.64
    n-pentanol 42.84
    sec-butanol 46.8
    n-hexane 1.79
    ethylene glycol 82.17
    NMP 804.04
    cyclohexane 4.26
    DMSO 1100.36
    n-butyl acetate 80.84
    n-octanol 16.64
    chloroform 425.48
    n-propyl acetate 69.19
    acetic acid 273.99
    dichloromethane 472.83
    cyclohexanone 264.5
    propylene glycol 65.63
    isopropyl acetate 81.84
    DMAc 927.02
    2-ethoxyethanol 145.59
    isopentanol 61.2
    n-heptane 1.25
    ethyl formate 95.23
    1,2-dichloroethane 353.97
    n-hexanol 36.76
    2-methoxyethanol 364.63
    isobutyl acetate 48.24
    tetrachloromethane 19.3
    n-pentyl acetate 32.02
    transcutol 688.46
    n-heptanol 14.96
    ethylbenzene 30.77
    MIBK 77.6
    2-propoxyethanol 138.05
    tert-butanol 118.37
    MTBE 77.35
    2-butoxyethanol 57.97
    propionic acid 127.54
    o-xylene 37.74
    formic acid 125.32
    diethyl ether 84.25
    m-xylene 35.18
    p-xylene 38.77
    chlorobenzene 127.4
    dimethyl carbonate 133.51
    n-octane 0.62
    formamide 276.7
    cyclopentanone 400.26
    2-pentanone 123.18
    anisole 132.64
    cyclopentyl methyl ether 136.67
    gamma-butyrolactone 496.04
    1-methoxy-2-propanol 202.26
    pyridine 294.06
    3-pentanone 96.18
    furfural 412.94
    n-dodecane 1.17
    diethylene glycol 183.51
    diisopropyl ether 18.09
    tert-amyl alcohol 73.19
    acetylacetone 261.79
    n-hexadecane 1.4
    acetophenone 121.13
    methyl propionate 163.8
    isopentyl acetate 77.65
    trichloroethylene 658.94
    n-nonanol 16.87
    cyclohexanol 68.01
    benzyl alcohol 93.01
    2-ethylhexanol 25.79
    isooctanol 14.32
    dipropyl ether 32.47
    1,2-dichlorobenzene 123.89
    ethyl lactate 55.91
    propylene carbonate 209.99
    n-methylformamide 297.25
    2-pentanol 31.37
    n-pentane 1.12
    1-propoxy-2-propanol 81.96
    1-methoxy-2-propyl acetate 130.43
    2-(2-methoxypropoxy) propanol 122.38
    mesitylene 21.69
    ε-caprolactone 197.8
    p-cymene 19.5
    epichlorohydrin 553.85
    1,1,1-trichloroethane 168.81
    2-aminoethanol 101.72
    morpholine-4-carbaldehyde 560.45
    sulfolane 651.44
    2,2,4-trimethylpentane 2.28
    2-methyltetrahydrofuran 241.65
    n-hexyl acetate 61.2
    isooctane 1.71
    2-(2-butoxyethoxy)ethanol 137.54
    sec-butyl acetate 51.28
    tert-butyl acetate 104.19
    decalin 5.74
    glycerin 149.76
    diglyme 325.61
    acrylic acid 155.62
    isopropyl myristate 26.59
    n-butyric acid 130.36
    acetyl acetate 145.06
    di(2-ethylhexyl) phthalate 39.68
    ethyl propionate 77.39
    nitromethane 666.45
    1,2-diethoxyethane 115.74
    benzonitrile 116.4
    trioctyl phosphate 21.9
    1-bromopropane 83.05
    gamma-valerolactone 501.0
    n-decanol 13.29
    triethyl phosphate 49.07
    4-methyl-2-pentanol 23.54
    propionitrile 110.3
    vinylene carbonate 187.27
    1,1,2-trichlorotrifluoroethane 348.63
    DMS 129.89
    cumene 21.58
    2-octanol 9.32
    2-hexanone 71.05
    octyl acetate 32.56
    limonene 27.95
    1,2-dimethoxyethane 311.75
    ethyl orthosilicate 41.19
    tributyl phosphate 37.52
    diacetone alcohol 139.97
    N,N-dimethylaniline 83.5
    acrylonitrile 188.25
    aniline 116.95
    1,3-propanediol 131.69
    bromobenzene 126.65
    dibromomethane 237.65
    1,1,2,2-tetrachloroethane 463.65
    2-methyl-cyclohexyl acetate 64.96
    tetrabutyl urea 52.61
    diisobutyl methanol 17.91
    2-phenylethanol 70.54
    styrene 49.68
    dioctyl adipate 56.17
    dimethyl sulfate 295.03
    ethyl butyrate 64.13
    methyl lactate 114.98
    butyl lactate 41.3
    diethyl carbonate 62.4
    propanediol butyl ether 67.2
    triethyl orthoformate 53.06
    p-tert-butyltoluene 18.94
    methyl 4-tert-butylbenzoate 83.76
    morpholine 430.7
    tert-butylamine 51.33
    n-dodecanol 10.71
    dimethoxymethane 361.39
    ethylene carbonate 146.19
    cyrene 130.42
    2-ethoxyethyl acetate 81.62
    2-ethylhexyl acetate 57.73
    1,2,4-trichlorobenzene 169.61
    4-methylpyridine 242.18
    dibutyl ether 29.3
    2,6-dimethyl-4-heptanol 17.91
    DEF 223.34
    dimethyl isosorbide 223.34
    tetrachloroethylene 215.29
    eugenol 86.45
    triacetin 108.96
    span 80 73.19
    1,4-butanediol 41.75
    1,1-dichloroethane 204.01
    2-methyl-1-pentanol 46.57
    methyl formate 222.49
    2-methyl-1-butanol 52.72
    n-decane 1.56
    butyronitrile 90.29
    3,7-dimethyl-1-octanol 23.1
    1-chlorooctane 11.59
    1-chlorotetradecane 6.26
    n-nonane 1.24
    undecane 1.31
    tert-butylcyclohexane 4.87
    cyclooctane 1.13
    cyclopentanol 93.06
    tetrahydropyran 205.23
    tert-amyl methyl ether 61.06
    2,5,8-trioxanonane 243.09
    1-hexene 13.05
    2-isopropoxyethanol 85.73
    2,2,2-trifluoroethanol 104.6
    methyl butyrate 103.35

    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