Ethyl 3-oxo-5-phenylpentanoate

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  • Identifiers

    CAS number
    17071-29-3

    Molecular formula
    C13H16O3

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

  • Odor profile

    Fragrance
    Sweet 80.89%
    Fruity 80.31%
    Floral 63.05%
    Honey 57.76%
    Balsamic 53.26%
    Spicy 45.46%
    Caramellic 41.63%
    Rose 39.52%
    Winey 35.26%
    Berry 33.63%

     

    Flavor
    Sweet 73.02%
    Fruity 62.67%
    Floral 62.61%
    Honey 47.75%
    Rose 42.09%
    Balsam 38.32%
    Chocolate 33.09%
    Waxy 32.3%
    Tropical 30.33%
    Berry 30.07%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.39 (neutral)

    Molecular weight
    220.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    313°C

    Flash point

    • 147.3 ˚C est.

  • Synonyms

    • Ethyl 3-oxo-5-phenylpentanoate
    • 17071-29-3
    • 3-OXO-5-PHENYL-PENTANOIC ACID ETHYL ESTER
    • MFCD00041348
    • ethyl-benzylacetoacetate
    • UPCMLD00WJAB62
    • ethyl 3-oxo-5-phenylvalerate
    • Ethyl 5-phenyl-3-oxovalerate
    • SCHEMBL717900
    • ethyl 3-oxo-5-phenyl-pentanoate
    • DTXSID90937816
    • Ethyl 3-oxo-5-phenylpentanoate #
    • SAA07129
    • NSC210909
    • AKOS010952054
    • NSC-210909
    • DA-09401
    • 3-Oxo-5-phenylpentanoic acid, ethyl ester
    • Benzenepentanoic acid, |A-oxo-, ethyl ester
    • EN300-123350
    • G89754
    • A1-09508

  • Applications

    Ethyl 3-oxo-5-phenylpentanoate (CAS 17071-29-3) is primarily used as a synthetic building block in organic and pharmaceutical chemistry. It serves as an intermediate for accessing aryl-substituted beta-keto esters and related scaffolds, supporting medicinal chemistry programs and fine-chemical synthesis. It functions as a versatile enolate precursor for Claisen-type condensations, alkylations, and cyclizations, enabling a range of transformations in drug discovery. In polymer chemistry, it can be employed as a beta-keto ester monomer or co-monomer to prepare biodegradable poly(beta-keto ester) materials or crosslinked networks. It may be evaluated as a fragrance intermediate in fragrance research due to its aryl ketone/ester functionality. Additionally, it can be used as a starting point for the synthesis of chiral ligands or catalysts for asymmetric synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 194.19
    methanol 301.45
    isopropanol 101.53
    water 0.47
    ethyl acetate 133.67
    n-propanol 108.38
    acetone 411.46
    n-butanol 84.09
    acetonitrile 235.98
    DMF 726.7
    toluene 42.49
    isobutanol 67.13
    1,4-dioxane 380.68
    methyl acetate 175.66
    THF 449.61
    2-butanone 178.31
    n-pentanol 63.71
    sec-butanol 64.06
    n-hexane 1.42
    ethylene glycol 87.66
    NMP 426.47
    cyclohexane 2.91
    DMSO 1443.49
    n-butyl acetate 76.91
    n-octanol 21.09
    chloroform 534.27
    n-propyl acetate 75.74
    acetic acid 256.24
    dichloromethane 545.16
    cyclohexanone 241.8
    propylene glycol 124.33
    isopropyl acetate 72.72
    DMAc 737.8
    2-ethoxyethanol 201.13
    isopentanol 69.58
    n-heptane 1.0
    ethyl formate 90.63
    1,2-dichloroethane 332.35
    n-hexanol 46.83
    2-methoxyethanol 381.52
    isobutyl acetate 53.13
    tetrachloromethane 20.92
    n-pentyl acetate 32.9
    transcutol 873.76
    n-heptanol 17.85
    ethylbenzene 30.83
    MIBK 77.53
    2-propoxyethanol 154.2
    tert-butanol 129.31
    MTBE 61.35
    2-butoxyethanol 67.77
    propionic acid 142.68
    o-xylene 31.75
    formic acid 114.29
    diethyl ether 68.89
    m-xylene 30.89
    p-xylene 38.63
    chlorobenzene 102.76
    dimethyl carbonate 86.66
    n-octane 0.61
    formamide 214.82
    cyclopentanone 336.71
    2-pentanone 115.48
    anisole 123.62
    cyclopentyl methyl ether 112.31
    gamma-butyrolactone 375.85
    1-methoxy-2-propanol 232.35
    pyridine 239.66
    3-pentanone 87.72
    furfural 335.99
    n-dodecane 1.17
    diethylene glycol 190.63
    diisopropyl ether 14.52
    tert-amyl alcohol 73.95
    acetylacetone 228.81
    n-hexadecane 1.37
    acetophenone 114.7
    methyl propionate 123.93
    isopentyl acetate 72.11
    trichloroethylene 589.04
    n-nonanol 20.3
    cyclohexanol 70.28
    benzyl alcohol 102.4
    2-ethylhexanol 28.87
    isooctanol 16.57
    dipropyl ether 33.64
    1,2-dichlorobenzene 109.42
    ethyl lactate 61.22
    propylene carbonate 173.34
    n-methylformamide 241.77
    2-pentanol 35.01
    n-pentane 0.68
    1-propoxy-2-propanol 96.26
    1-methoxy-2-propyl acetate 121.85
    2-(2-methoxypropoxy) propanol 130.33
    mesitylene 18.05
    ε-caprolactone 179.5
    p-cymene 18.74
    epichlorohydrin 497.47
    1,1,1-trichloroethane 164.19
    2-aminoethanol 136.95
    morpholine-4-carbaldehyde 393.58
    sulfolane 518.59
    2,2,4-trimethylpentane 1.71
    2-methyltetrahydrofuran 191.34
    n-hexyl acetate 62.58
    isooctane 1.33
    2-(2-butoxyethoxy)ethanol 165.19
    sec-butyl acetate 51.23
    tert-butyl acetate 89.81
    decalin 4.6
    glycerin 188.08
    diglyme 343.59
    acrylic acid 145.97
    isopropyl myristate 26.39
    n-butyric acid 134.99
    acetyl acetate 109.44
    di(2-ethylhexyl) phthalate 40.38
    ethyl propionate 72.74
    nitromethane 562.61
    1,2-diethoxyethane 126.78
    benzonitrile 113.61
    trioctyl phosphate 21.94
    1-bromopropane 83.75
    gamma-valerolactone 421.11
    n-decanol 15.72
    triethyl phosphate 46.07
    4-methyl-2-pentanol 25.26
    propionitrile 116.11
    vinylene carbonate 172.24
    1,1,2-trichlorotrifluoroethane 331.89
    DMS 101.16
    cumene 22.42
    2-octanol 10.99
    2-hexanone 84.21
    octyl acetate 33.38
    limonene 24.64
    1,2-dimethoxyethane 326.72
    ethyl orthosilicate 40.16
    tributyl phosphate 35.87
    diacetone alcohol 141.97
    N,N-dimethylaniline 78.95
    acrylonitrile 180.36
    aniline 100.11
    1,3-propanediol 158.95
    bromobenzene 102.45
    dibromomethane 270.76
    1,1,2,2-tetrachloroethane 484.9
    2-methyl-cyclohexyl acetate 62.35
    tetrabutyl urea 52.64
    diisobutyl methanol 18.25
    2-phenylethanol 72.7
    styrene 44.9
    dioctyl adipate 56.43
    dimethyl sulfate 198.66
    ethyl butyrate 65.06
    methyl lactate 105.75
    butyl lactate 48.94
    diethyl carbonate 57.52
    propanediol butyl ether 90.67
    triethyl orthoformate 50.99
    p-tert-butyltoluene 17.42
    methyl 4-tert-butylbenzoate 87.48
    morpholine 411.95
    tert-butylamine 48.31
    n-dodecanol 12.3
    dimethoxymethane 286.39
    ethylene carbonate 129.14
    cyrene 130.13
    2-ethoxyethyl acetate 79.39
    2-ethylhexyl acetate 52.84
    1,2,4-trichlorobenzene 135.94
    4-methylpyridine 188.66
    dibutyl ether 32.73
    2,6-dimethyl-4-heptanol 18.25
    DEF 160.57
    dimethyl isosorbide 206.87
    tetrachloroethylene 222.04
    eugenol 91.68
    triacetin 110.3
    span 80 83.02
    1,4-butanediol 67.11
    1,1-dichloroethane 220.06
    2-methyl-1-pentanol 57.23
    methyl formate 178.7
    2-methyl-1-butanol 59.47
    n-decane 1.66
    butyronitrile 98.1
    3,7-dimethyl-1-octanol 27.17
    1-chlorooctane 12.23
    1-chlorotetradecane 5.98
    n-nonane 1.35
    undecane 1.36
    tert-butylcyclohexane 4.22
    cyclooctane 0.8
    cyclopentanol 95.34
    tetrahydropyran 189.6
    tert-amyl methyl ether 47.82
    2,5,8-trioxanonane 250.8
    1-hexene 14.34
    2-isopropoxyethanol 109.91
    2,2,2-trifluoroethanol 82.58
    methyl butyrate 102.3

    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