Ethyl 3-acetyl-4-oxopentanoate

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  • Identifiers

    CAS number
    18835-02-4

    Molecular formula
    C9H14O4

    SMILES
    CCOC(=O)CC(C(=O)C)C(=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 93.1%
    Caramellic 67.87%
    Sweet 54.5%
    Green 45.22%
    Apple 45.07%
    Winey 44.64%
    Floral 38.9%
    Herbal 38.55%
    Berry 38.09%
    Burnt 37.15%

     

    Flavor
    Fruity 82.26%
    Creamy 45.07%
    Buttery 37.66%
    Berry 33.42%
    Fatty 32.72%
    Butter 32.41%
    Sweet 32.34%
    Grape 29.77%
    Caramel 29.55%
    Cheese 28.83%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    6.96 (neutral)

    Molecular weight
    186.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    250°C

    Flash point

    • 110.93 ˚C est.

  • Synonyms

    • Ethyl 3-acetyl-4-oxopentanoate
    • 18835-02-4
    • Pentanoic acid, 3-acetyl-4-oxo-, ethyl ester
    • Ethyl 3-acetyllevulinate
    • 3-acetyl-4-oxopentanoic acid ethyl ester
    • UNII-4GJG1YUM53
    • 4GJG1YUM53
    • DTXSID5044863
    • J82.803C
    • DTXCID3024863
    • ETHYL .BETA.',.BETA.-DIACETYLPROPIONATE
    • LEVULINIC ACID, 3-ACETYL-, ETHYL ESTER
    • RefChem:138674
    • ETHYL BETA',BETA-DIACETYLPROPIONATE
    • NKGFIBABDQHCHZ-UHFFFAOYSA-N
    • ethyl 3-acetyl-4-oxo-pentanoate
    • MFCD06384307
    • 3-acetyl-4-oxo-pentanoic acid ethyl ester
    • ethyl3-acetyl-4-oxopentanoate
    • ethyl 3-acetyl-4-oxo-valerate
    • ethyl-3-acetyl-4-oxopentanoate
    • SCHEMBL1194353
    • CHEMBL3560165
    • Ethyl 3-acetyl-4-oxopentanoate #
    • BB_SC-03765
    • TAA83502
    • Tox21_301225
    • AC4996
    • BBL030510
    • STK801486
    • AKOS004115441
    • 3,3-diacetyl-propionic acid-ethyl ester
    • NCGC00256034-01
    • SY021063
    • VS-09858
    • CAS-18835-02-4
    • DB-032207
    • DB-220578
    • CS-0206366
    • EN300-12174
    • Q27259567
    • Z85917522
    • 132360-73-7
    • 18835-02-4

  • Applications

    Ethyl 3-acetyl-4-oxopentanoate (CAS number: 18835-02-4) is primarily used as a synthetic intermediate and building block in industrial chemistry, enabling enolate chemistry and beta-ketoester transformations. It is commonly employed as an intermediate in the synthesis of pharmaceutical and agrochemical compounds, and it can serve as a precursor for reactions such as Knoevenagel and Michael that construct more complex molecules. In fragrance and flavor chemistry, it may be used as an aroma-related intermediate or building block for the synthesis of fragrance materials. In polymer and coatings chemistry, it can act as a precursor to functional monomers or crosslinking components for specialty polymers and coatings. Depending on local regulations and formulation limits, it may also be considered for use in cosmetics or other consumer products where fragrance-related intermediates are involved.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 162.34
    methanol 254.51
    isopropanol 143.62
    water 11.55
    ethyl acetate 89.34
    n-propanol 106.35
    acetone 184.95
    n-butanol 88.07
    acetonitrile 148.4
    DMF 563.2
    toluene 57.24
    isobutanol 78.12
    1,4-dioxane 320.02
    methyl acetate 139.53
    THF 311.14
    2-butanone 122.68
    n-pentanol 57.88
    sec-butanol 105.27
    n-hexane 8.71
    ethylene glycol 55.49
    NMP 617.88
    cyclohexane 10.7
    DMSO 475.78
    n-butyl acetate 45.82
    n-octanol 21.85
    chloroform 300.97
    n-propyl acetate 44.86
    acetic acid 249.18
    dichloromethane 284.66
    cyclohexanone 185.05
    propylene glycol 50.52
    isopropyl acetate 50.82
    DMAc 724.61
    2-ethoxyethanol 157.72
    isopentanol 74.98
    n-heptane 2.35
    ethyl formate 112.94
    1,2-dichloroethane 164.48
    n-hexanol 37.29
    2-methoxyethanol 307.44
    isobutyl acetate 28.43
    tetrachloromethane 35.14
    n-pentyl acetate 24.57
    transcutol 254.33
    n-heptanol 15.51
    ethylbenzene 43.96
    MIBK 45.09
    2-propoxyethanol 106.54
    tert-butanol 190.67
    MTBE 99.08
    2-butoxyethanol 47.27
    propionic acid 115.13
    o-xylene 53.64
    formic acid 205.13
    diethyl ether 80.23
    m-xylene 38.56
    p-xylene 61.56
    chlorobenzene 91.93
    dimethyl carbonate 58.7
    n-octane 1.42
    formamide 283.1
    cyclopentanone 215.79
    2-pentanone 72.12
    anisole 116.28
    cyclopentyl methyl ether 101.99
    gamma-butyrolactone 314.42
    1-methoxy-2-propanol 161.0
    pyridine 195.45
    3-pentanone 64.78
    furfural 379.58
    n-dodecane 1.56
    diethylene glycol 113.9
    diisopropyl ether 16.57
    tert-amyl alcohol 134.81
    acetylacetone 113.3
    n-hexadecane 1.79
    acetophenone 113.87
    methyl propionate 90.02
    isopentyl acetate 47.78
    trichloroethylene 297.88
    n-nonanol 20.37
    cyclohexanol 90.21
    benzyl alcohol 96.46
    2-ethylhexanol 22.13
    isooctanol 13.48
    dipropyl ether 22.79
    1,2-dichlorobenzene 98.89
    ethyl lactate 37.09
    propylene carbonate 153.05
    n-methylformamide 239.76
    2-pentanol 47.35
    n-pentane 6.36
    1-propoxy-2-propanol 57.31
    1-methoxy-2-propyl acetate 64.78
    2-(2-methoxypropoxy) propanol 82.12
    mesitylene 21.86
    ε-caprolactone 181.75
    p-cymene 17.27
    epichlorohydrin 298.58
    1,1,1-trichloroethane 121.92
    2-aminoethanol 92.01
    morpholine-4-carbaldehyde 464.09
    sulfolane 375.14
    2,2,4-trimethylpentane 4.47
    2-methyltetrahydrofuran 211.62
    n-hexyl acetate 45.72
    isooctane 2.0
    2-(2-butoxyethoxy)ethanol 86.22
    sec-butyl acetate 34.63
    tert-butyl acetate 58.43
    decalin 9.29
    glycerin 101.68
    diglyme 179.96
    acrylic acid 119.53
    isopropyl myristate 19.15
    n-butyric acid 111.01
    acetyl acetate 81.13
    di(2-ethylhexyl) phthalate 30.13
    ethyl propionate 52.5
    nitromethane 407.42
    1,2-diethoxyethane 58.88
    benzonitrile 106.36
    trioctyl phosphate 16.03
    1-bromopropane 77.63
    gamma-valerolactone 374.3
    n-decanol 14.39
    triethyl phosphate 37.11
    4-methyl-2-pentanol 26.25
    propionitrile 90.0
    vinylene carbonate 154.59
    1,1,2-trichlorotrifluoroethane 251.56
    DMS 64.19
    cumene 29.7
    2-octanol 11.78
    2-hexanone 53.02
    octyl acetate 23.35
    limonene 21.85
    1,2-dimethoxyethane 309.41
    ethyl orthosilicate 35.01
    tributyl phosphate 25.1
    diacetone alcohol 85.37
    N,N-dimethylaniline 95.71
    acrylonitrile 123.54
    aniline 103.24
    1,3-propanediol 134.13
    bromobenzene 81.98
    dibromomethane 166.36
    1,1,2,2-tetrachloroethane 268.02
    2-methyl-cyclohexyl acetate 48.3
    tetrabutyl urea 38.14
    diisobutyl methanol 14.83
    2-phenylethanol 55.88
    styrene 53.28
    dioctyl adipate 38.3
    dimethyl sulfate 145.61
    ethyl butyrate 39.78
    methyl lactate 65.77
    butyl lactate 29.38
    diethyl carbonate 38.76
    propanediol butyl ether 52.63
    triethyl orthoformate 37.44
    p-tert-butyltoluene 16.74
    methyl 4-tert-butylbenzoate 63.76
    morpholine 353.89
    tert-butylamine 94.97
    n-dodecanol 10.65
    dimethoxymethane 181.12
    ethylene carbonate 115.42
    cyrene 109.08
    2-ethoxyethyl acetate 44.81
    2-ethylhexyl acetate 39.8
    1,2,4-trichlorobenzene 129.5
    4-methylpyridine 244.99
    dibutyl ether 25.98
    2,6-dimethyl-4-heptanol 14.83
    DEF 157.5
    dimethyl isosorbide 154.99
    tetrachloroethylene 157.5
    eugenol 65.25
    triacetin 64.88
    span 80 51.92
    1,4-butanediol 47.9
    1,1-dichloroethane 140.81
    2-methyl-1-pentanol 56.94
    methyl formate 184.72
    2-methyl-1-butanol 71.45
    n-decane 2.65
    butyronitrile 86.56
    3,7-dimethyl-1-octanol 24.67
    1-chlorooctane 13.17
    1-chlorotetradecane 5.82
    n-nonane 2.39
    undecane 1.96
    tert-butylcyclohexane 7.44
    cyclooctane 2.9
    cyclopentanol 116.28
    tetrahydropyran 164.65
    tert-amyl methyl ether 74.99
    2,5,8-trioxanonane 144.31
    1-hexene 27.77
    2-isopropoxyethanol 81.94
    2,2,2-trifluoroethanol 116.88
    methyl butyrate 77.12

    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