Hexanoic acid, 2-ethyl-3-oxo-, methyl ester

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  • Identifiers

    CAS number
    68039-27-0

    Molecular formula
    C9H16O3

    SMILES
    CCCC(=O)C(CC)C(=O)OC

  • Odor profile

    Fragrance
    Fruity 96.13%
    Green 59.24%
    Apple 49.43%
    Herbal 46.03%
    Winey 45.4%
    Sweet 43.97%
    Pineapple 43.81%
    Tropical 40.21%
    Caramellic 39.39%
    Berry 36.71%

     

    Flavor
    Fruity 86.63%
    Berry 44.7%
    Pineapple 39.16%
    Sweet 38.23%
    Cheese 37.85%
    Fatty 34.72%
    Grape 34.71%
    Apple 33.26%
    Creamy 32.89%
    Tropical 32.0%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    8.16 (weak base)

    Molecular weight
    172.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    211°C

    Flash point

    • 81.75 ˚C est.

  • Synonyms

    • Methyl 2-ethyl-3-oxohexanoate
    • 68039-27-0
    • 2-Ethyl-3-oxohexanoic acid, methyl ester
    • Hexanoic acid, 2-ethyl-3-oxo-, methyl ester
    • EINECS 268-245-8
    • DTXSID70887103
    • Methyl2-ethyl-3-oxohexanoate
    • SCHEMBL11031757
    • BCOAUCOBZITYQI-UHFFFAOYSA-N
    • DTXCID601026417
    • TCA03927
    • AKOS010951817
    • CS-0233262
    • NS00063139
    • EN300-132158
    • G53675
    • Z839827806

  • Applications

    Hexanoic acid, 2-ethyl-3-oxo-, methyl ester (CAS 68039-27-0) is a versatile intermediate used primarily in organic synthesis. In industrial manufacturing, it serves as a building block for preparing pharmaceutical and agrochemical intermediates, enabling downstream transformations to more complex active ingredients. It may also be employed in cosmetics and personal care and fragrance chemistry as a precursor to specialty esters and aroma-related derivatives. Additionally, it can function as a feedstock for the synthesis of functional monomers or other intermediates in polymer and materials chemistry, and in fine-chemical manufacturing generally. Its use depends on formulation needs and compliance with local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2540.0
    methanol 3464.38
    isopropanol 2527.03
    water 4.57
    ethyl acetate 1243.65
    n-propanol 2163.08
    acetone 2486.98
    n-butanol 1759.37
    acetonitrile 2264.96
    DMF 3253.67
    toluene 719.89
    isobutanol 1689.28
    1,4-dioxane 2976.43
    methyl acetate 1478.81
    THF 3176.73
    2-butanone 1607.44
    n-pentanol 1187.58
    sec-butanol 2060.02
    n-hexane 138.66
    ethylene glycol 633.18
    NMP 2599.67
    cyclohexane 408.47
    DMSO 2382.38
    n-butyl acetate 749.47
    n-octanol 461.93
    chloroform 5478.02
    n-propyl acetate 680.53
    acetic acid 3025.89
    dichloromethane 4574.83
    cyclohexanone 2894.44
    propylene glycol 880.97
    isopropyl acetate 718.4
    DMAc 1902.16
    2-ethoxyethanol 1226.71
    isopentanol 1319.83
    n-heptane 66.3
    ethyl formate 1228.73
    1,2-dichloroethane 2534.64
    n-hexanol 962.75
    2-methoxyethanol 2460.21
    isobutyl acetate 421.83
    tetrachloromethane 723.65
    n-pentyl acetate 545.24
    transcutol 1437.77
    n-heptanol 381.52
    ethylbenzene 386.17
    MIBK 671.21
    2-propoxyethanol 1291.42
    tert-butanol 2389.18
    MTBE 1211.51
    2-butoxyethanol 597.86
    propionic acid 1827.04
    o-xylene 449.27
    formic acid 868.52
    diethyl ether 1131.64
    m-xylene 466.64
    p-xylene 536.69
    chlorobenzene 1357.22
    dimethyl carbonate 462.73
    n-octane 39.08
    formamide 1113.14
    cyclopentanone 2898.99
    2-pentanone 1204.23
    anisole 716.29
    cyclopentyl methyl ether 1335.9
    gamma-butyrolactone 3419.56
    1-methoxy-2-propanol 1582.8
    pyridine 2414.35
    3-pentanone 863.52
    furfural 2317.55
    n-dodecane 36.11
    diethylene glycol 1040.56
    diisopropyl ether 285.53
    tert-amyl alcohol 1799.7
    acetylacetone 1177.14
    n-hexadecane 42.41
    acetophenone 709.22
    methyl propionate 1039.29
    isopentyl acetate 640.69
    trichloroethylene 4964.18
    n-nonanol 371.25
    cyclohexanol 2174.04
    benzyl alcohol 786.36
    2-ethylhexanol 435.52
    isooctanol 308.06
    dipropyl ether 359.76
    1,2-dichlorobenzene 1055.84
    ethyl lactate 405.61
    propylene carbonate 1718.99
    n-methylformamide 1981.64
    2-pentanol 1130.96
    n-pentane 152.84
    1-propoxy-2-propanol 756.06
    1-methoxy-2-propyl acetate 633.5
    2-(2-methoxypropoxy) propanol 442.5
    mesitylene 299.14
    ε-caprolactone 2081.74
    p-cymene 214.43
    epichlorohydrin 3149.9
    1,1,1-trichloroethane 2574.33
    2-aminoethanol 1200.12
    morpholine-4-carbaldehyde 2076.43
    sulfolane 3426.44
    2,2,4-trimethylpentane 83.48
    2-methyltetrahydrofuran 2346.22
    n-hexyl acetate 799.08
    isooctane 61.33
    2-(2-butoxyethoxy)ethanol 621.25
    sec-butyl acetate 424.75
    tert-butyl acetate 728.83
    decalin 138.56
    glycerin 945.03
    diglyme 1177.29
    acrylic acid 1565.84
    isopropyl myristate 243.31
    n-butyric acid 2093.55
    acetyl acetate 782.07
    di(2-ethylhexyl) phthalate 263.71
    ethyl propionate 581.37
    nitromethane 3499.71
    1,2-diethoxyethane 587.55
    benzonitrile 1231.2
    trioctyl phosphate 213.83
    1-bromopropane 1419.36
    gamma-valerolactone 3000.92
    n-decanol 251.66
    triethyl phosphate 245.19
    4-methyl-2-pentanol 489.55
    propionitrile 1769.92
    vinylene carbonate 1566.54
    1,1,2-trichlorotrifluoroethane 1989.22
    DMS 520.14
    cumene 250.45
    2-octanol 324.47
    2-hexanone 750.63
    octyl acetate 353.0
    limonene 358.18
    1,2-dimethoxyethane 1806.68
    ethyl orthosilicate 225.38
    tributyl phosphate 240.38
    diacetone alcohol 904.93
    N,N-dimethylaniline 465.89
    acrylonitrile 2138.11
    aniline 1056.98
    1,3-propanediol 1623.63
    bromobenzene 1399.15
    dibromomethane 2887.45
    1,1,2,2-tetrachloroethane 3835.72
    2-methyl-cyclohexyl acetate 429.14
    tetrabutyl urea 321.73
    diisobutyl methanol 237.48
    2-phenylethanol 642.02
    styrene 522.03
    dioctyl adipate 346.91
    dimethyl sulfate 762.33
    ethyl butyrate 488.44
    methyl lactate 593.2
    butyl lactate 417.52
    diethyl carbonate 358.36
    propanediol butyl ether 628.44
    triethyl orthoformate 329.1
    p-tert-butyltoluene 209.57
    methyl 4-tert-butylbenzoate 517.97
    morpholine 3330.33
    tert-butylamine 1307.17
    n-dodecanol 177.7
    dimethoxymethane 1362.43
    ethylene carbonate 1366.75
    cyrene 611.5
    2-ethoxyethyl acetate 566.31
    2-ethylhexyl acetate 458.21
    1,2,4-trichlorobenzene 1218.08
    4-methylpyridine 2172.41
    dibutyl ether 375.96
    2,6-dimethyl-4-heptanol 237.48
    DEF 1364.52
    dimethyl isosorbide 795.92
    tetrachloroethylene 2373.26
    eugenol 517.37
    triacetin 534.02
    span 80 473.34
    1,4-butanediol 719.62
    1,1-dichloroethane 2993.26
    2-methyl-1-pentanol 868.4
    methyl formate 1543.65
    2-methyl-1-butanol 1342.72
    n-decane 63.8
    butyronitrile 1831.01
    3,7-dimethyl-1-octanol 374.01
    1-chlorooctane 300.41
    1-chlorotetradecane 107.94
    n-nonane 65.62
    undecane 46.37
    tert-butylcyclohexane 111.57
    cyclooctane 86.83
    cyclopentanol 2294.81
    tetrahydropyran 2839.72
    tert-amyl methyl ether 767.81
    2,5,8-trioxanonane 707.5
    1-hexene 522.41
    2-isopropoxyethanol 739.5
    2,2,2-trifluoroethanol 762.67
    methyl butyrate 924.83

    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