Ethyl 3-oxohexanoate

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  • Identifiers

    CAS number
    3249-68-1

    Molecular formula
    C8H14O3

    SMILES
    CCCC(=O)CC(=O)OCC

  • Odor profile

    Fragrance
    Fruity 95.56%
    Green 64.78%
    Sweet 61.41%
    Caramellic 56.82%
    Winey 55.95%
    Apple 53.13%
    Pineapple 52.44%
    Fermented 37.93%
    Tropical 36.16%
    Waxy 36.16%

     

    Flavor
    Fruity 89.71%
    Pineapple 61.59%
    Sweet 59.81%
    Green 51.87%
    Apple 48.58%
    Fruit 42.7%
    Tropical 41.05%
    Berry 40.32%
    Fatty 40.01%
    Cheese 35.24%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    8.11 (weak base)

    Molecular weight
    158.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 104.00 °C. @ 22.00 mm Hg

    Flash point

    • 79.99 ˚C est.

    Solubility expt.

    • slightly
    • slightly soluble in water; soluble in fat

  • Synonyms

    • Ethyl 3-oxohexanoate
    • Ethyl butyrylacetate
    • 3249-68-1
    • Ethyl butyroacetate
    • Hexanoic acid, 3-oxo-, ethyl ester
    • Ethyl 3-Ketohexanoate
    • Ethyl beta-ketohexanoate
    • Ethyl alpha-butyrylacetate
    • Ethyl .alpha.-butyrylacetate
    • FEMA No. 3683
    • 3-Oxohexanoic Acid Ethyl Ester
    • 3-Ketohexanoic Acid Ethyl Ester
    • EINECS 221-835-9
    • ETHYL-3-OXOHEXANOATE
    • 8Q1AHG710E
    • 3-oxo-hexanoic acid ethyl ester
    • AI3-23360
    • NSC-42868
    • ETHYL BUTYROYLACETATE
    • Butyrylacetic acid ethyl ester
    • CHEBI:18119
    • KQWWVLVLVYYYDT-UHFFFAOYSA-
    • DTXSID00186217
    • 3-Keto-n-hexanoic acid ethyl ester
    • ETHYL 3-OXOHEXANOATE [FHFI]
    • NSC 42868
    • ETHYL 3-PROPYL-3-OXOPROPANOATE
    • CAPROIC ACID, .BETA.-OXO-, ETHYL ESTER
    • UNII-8Q1AHG710E
    • ethyl butrylacetate
    • MFCD00009401
    • ethyl 3-oxo-caproate
    • Ethyl 3-oxo-hexanoate
    • ethyl 3-keto-n-hexanoate
    • Ethyl alpha -butyrylacetate
    • SCHEMBL21832
    • Ethyl 3-oxohexanoate, 98%
    • 3-oxo-hexanoic-acid ethyl ester
    • Ethyl 3-oxohexanoate, >=98%
    • FEMA 3683
    • DTXCID10108708
    • NSC42868
    • STR02918
    • BBL027758
    • STL185596
    • AKOS000121353
    • CS-W016203
    • FE60060
    • HY-W015487
    • ethyl butyrylacetate;ethyl 3-oxohexanoate
    • BP-12706
    • Ethyl butyrylacetate Ethyl 3-oxohexanoate
    • DB-013157
    • K0030
    • NS00022051
    • CAPROIC ACID, BETA-OXO-, ETHYL ESTER
    • EN300-21228
    • C02975
    • E76474
    • Q27102838
    • F0001-0965
    • Ethyl Butyrylacetate;Ethyl 3-Ketohexanoate;3-Ketohexanoic Acid Ethyl Ester
    • 221-835-9

  • Applications

    Ethyl 3-oxohexanoate (CAS 3249-68-1) is primarily used as an organic-synthesis building block, serving as a versatile beta-keto ester precursor for 1,3-dicarbonyl chemistry and for preparing various pharmaceutical and agrochemical intermediates. In pharmaceutical development, it is commonly evaluated as a starting material to construct more complex molecules or to introduce carbonyl functionality. In fragrance and flavor chemistry, it may be used as a fragrance intermediate or precursor for aroma compounds. In industrial manufacturing, it can function as a reactive intermediate in polymer and coating syntheses and as a research laboratory reagent under controlled conditions. Overall, its role is primarily that of an intermediate, with applications spanning pharmaceuticals, agrochemicals, fragrance chemistry, and materials synthesis, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1394.74
    methanol 2047.44
    isopropanol 1021.87
    water 10.67
    ethyl acetate 638.26
    n-propanol 818.02
    acetone 1632.31
    n-butanol 733.77
    acetonitrile 859.6
    DMF 2418.07
    toluene 187.79
    isobutanol 579.82
    1,4-dioxane 1494.48
    methyl acetate 673.8
    THF 2188.94
    2-butanone 636.74
    n-pentanol 405.32
    sec-butanol 655.27
    n-hexane 41.11
    ethylene glycol 554.76
    NMP 2246.9
    cyclohexane 99.58
    DMSO 1898.9
    n-butyl acetate 283.48
    n-octanol 167.22
    chloroform 1408.07
    n-propyl acetate 241.01
    acetic acid 2784.31
    dichloromethane 1191.21
    cyclohexanone 1201.18
    propylene glycol 649.34
    isopropyl acetate 376.9
    DMAc 1662.55
    2-ethoxyethanol 603.34
    isopentanol 538.61
    n-heptane 19.21
    ethyl formate 498.18
    1,2-dichloroethane 754.2
    n-hexanol 362.78
    2-methoxyethanol 1592.89
    isobutyl acetate 156.51
    tetrachloromethane 130.15
    n-pentyl acetate 179.0
    transcutol 1521.89
    n-heptanol 109.11
    ethylbenzene 99.08
    MIBK 303.79
    2-propoxyethanol 721.62
    tert-butanol 1102.09
    MTBE 452.59
    2-butoxyethanol 266.62
    propionic acid 980.86
    o-xylene 132.2
    formic acid 903.77
    diethyl ether 439.81
    m-xylene 141.83
    p-xylene 134.69
    chlorobenzene 395.72
    dimethyl carbonate 270.52
    n-octane 8.9
    formamide 947.37
    cyclopentanone 1346.15
    2-pentanone 565.53
    anisole 287.3
    cyclopentyl methyl ether 677.9
    gamma-butyrolactone 1748.13
    1-methoxy-2-propanol 1009.33
    pyridine 801.34
    3-pentanone 357.05
    furfural 1344.27
    n-dodecane 11.34
    diethylene glycol 687.19
    diisopropyl ether 108.5
    tert-amyl alcohol 696.03
    acetylacetone 786.17
    n-hexadecane 13.01
    acetophenone 299.3
    methyl propionate 510.71
    isopentyl acetate 253.42
    trichloroethylene 1453.06
    n-nonanol 143.98
    cyclohexanol 823.89
    benzyl alcohol 318.9
    2-ethylhexanol 160.32
    isooctanol 86.42
    dipropyl ether 151.75
    1,2-dichlorobenzene 338.47
    ethyl lactate 186.85
    propylene carbonate 871.3
    n-methylformamide 1036.63
    2-pentanol 385.04
    n-pentane 38.59
    1-propoxy-2-propanol 415.69
    1-methoxy-2-propyl acetate 373.13
    2-(2-methoxypropoxy) propanol 377.93
    mesitylene 94.12
    ε-caprolactone 997.89
    p-cymene 67.38
    epichlorohydrin 1461.06
    1,1,1-trichloroethane 655.95
    2-aminoethanol 770.1
    morpholine-4-carbaldehyde 1602.23
    sulfolane 1893.69
    2,2,4-trimethylpentane 24.21
    2-methyltetrahydrofuran 1157.66
    n-hexyl acetate 344.35
    isooctane 17.5
    2-(2-butoxyethoxy)ethanol 502.28
    sec-butyl acetate 172.22
    tert-butyl acetate 407.12
    decalin 42.49
    glycerin 798.2
    diglyme 794.79
    acrylic acid 926.66
    isopropyl myristate 124.89
    n-butyric acid 1132.37
    acetyl acetate 531.31
    di(2-ethylhexyl) phthalate 156.91
    ethyl propionate 255.94
    nitromethane 2622.91
    1,2-diethoxyethane 324.38
    benzonitrile 424.92
    trioctyl phosphate 104.7
    1-bromopropane 331.65
    gamma-valerolactone 1789.69
    n-decanol 102.83
    triethyl phosphate 123.85
    4-methyl-2-pentanol 180.66
    propionitrile 480.07
    vinylene carbonate 771.85
    1,1,2-trichlorotrifluoroethane 1104.89
    DMS 346.86
    cumene 75.37
    2-octanol 87.27
    2-hexanone 262.68
    octyl acetate 173.11
    limonene 121.02
    1,2-dimethoxyethane 971.44
    ethyl orthosilicate 113.99
    tributyl phosphate 141.95
    diacetone alcohol 559.46
    N,N-dimethylaniline 203.81
    acrylonitrile 643.62
    aniline 396.92
    1,3-propanediol 983.24
    bromobenzene 364.81
    dibromomethane 719.62
    1,1,2,2-tetrachloroethane 1171.9
    2-methyl-cyclohexyl acetate 198.26
    tetrabutyl urea 192.25
    diisobutyl methanol 93.78
    2-phenylethanol 270.22
    styrene 134.15
    dioctyl adipate 214.92
    dimethyl sulfate 486.92
    ethyl butyrate 196.07
    methyl lactate 389.16
    butyl lactate 200.52
    diethyl carbonate 162.76
    propanediol butyl ether 394.79
    triethyl orthoformate 152.78
    p-tert-butyltoluene 67.58
    methyl 4-tert-butylbenzoate 271.08
    morpholine 1731.84
    tert-butylamine 514.84
    n-dodecanol 76.94
    dimethoxymethane 840.07
    ethylene carbonate 648.09
    cyrene 380.16
    2-ethoxyethyl acetate 290.73
    2-ethylhexyl acetate 179.88
    1,2,4-trichlorobenzene 433.77
    4-methylpyridine 795.79
    dibutyl ether 166.2
    2,6-dimethyl-4-heptanol 93.78
    DEF 810.41
    dimethyl isosorbide 595.44
    tetrachloroethylene 689.68
    eugenol 278.49
    triacetin 383.18
    span 80 362.28
    1,4-butanediol 324.03
    1,1-dichloroethane 755.02
    2-methyl-1-pentanol 309.43
    methyl formate 774.88
    2-methyl-1-butanol 492.35
    n-decane 17.69
    butyronitrile 557.77
    3,7-dimethyl-1-octanol 162.49
    1-chlorooctane 89.98
    1-chlorotetradecane 38.66
    n-nonane 16.55
    undecane 13.63
    tert-butylcyclohexane 36.46
    cyclooctane 20.58
    cyclopentanol 958.99
    tetrahydropyran 1159.98
    tert-amyl methyl ether 327.1
    2,5,8-trioxanonane 607.17
    1-hexene 149.71
    2-isopropoxyethanol 350.34
    2,2,2-trifluoroethanol 633.6
    methyl butyrate 369.5

    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