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

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  • Identifiers

    CAS number
    51756-08-2

    Molecular formula
    C7H12O3

    SMILES
    CCC(C(=O)C)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 97.28%
    Green 74.38%
    Apple 62.57%
    Sweet 51.26%
    Tropical 47.07%
    Winey 46.5%
    Pineapple 45.12%
    Caramellic 44.39%
    Ethereal 41.11%
    Herbal 40.43%

     

    Flavor
    Fruity 89.53%
    Berry 41.52%
    Sweet 36.67%
    Creamy 35.35%
    Cheese 35.1%
    Tropical 34.95%
    Fatty 34.38%
    Pineapple 31.33%
    Grape 30.93%
    Buttery 30.49%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    7.74 (neutral)

    Molecular weight
    144.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    185°C

    Flash point

    • 62.05 ˚C est.

  • Synonyms

    • Methyl 2-ethylacetoacetate
    • Butanoic acid, 2-ethyl-3-oxo-, methyl ester
    • EINECS 257-381-3
    • Methyl 2-ethyl-3-oxobutyrate
    • DTXSID00871398
    • RefChem:122088
    • DTXCID30819066
    • 257-381-3
    • YXLVLOWNJCOOAU-UHFFFAOYSA-N
    • 51756-08-2
    • Methyl 2-ethyl-3-oxobutanoate
    • MFCD01632136
    • methyl-2-ethylacetoacetate
    • 2-Ethyl-3-oxobutanoic acid, methyl ester
    • methyl acetylbutyrate
    • methyl 2-acetylbutyrate
    • methyl ethyl acetoacetate
    • Methyl2-ethyl-3-oxobutanoate
    • SCHEMBL222338
    • methyl 2-ethyl-3-oxo-butyrate
    • methyl 2-ethyl-3-oxo-butanoate
    • SCHEMBL27499231
    • Methyl 2-ethyl-3-oxobutanoate #
    • BCA75608
    • AKOS000121358
    • AKOS017278456
    • SY106424
    • DB-071402
    • NS00012891
    • EN300-21229
    • Methyl 2-ethylacetoacetate, >=97.0% (GC)
    • G92338
    • F0001-1348
    • 51756-08-2

  • Applications

    Butanoic acid, 2-ethyl-3-oxo-, methyl ester (CAS 51756-08-2) is a versatile beta-keto ester widely used as an intermediate in organic synthesis. It serves as a building block for accessing medicinal and agrochemical scaffolds through condensation and cyclization routes such as Knoevenagel and Robinson annulation; it is employed in fragrance and aroma chemistry as a precursor to aroma compounds; it provides a reagent platform for constructing heterocycles and polyketide-type motifs in medicinal chemistry and agrochemical research; and it can be used in cosmetics/personal care ingredient synthesis as part of multi-step formulation of actives or fragrance-related ingredients.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 832.84
    methanol 1187.57
    isopropanol 839.04
    water 11.93
    ethyl acetate 713.65
    n-propanol 723.77
    acetone 1215.67
    n-butanol 594.97
    acetonitrile 1373.28
    DMF 1646.58
    toluene 294.65
    isobutanol 559.16
    1,4-dioxane 1475.87
    methyl acetate 797.62
    THF 1720.17
    2-butanone 753.41
    n-pentanol 427.29
    sec-butanol 723.42
    n-hexane 82.73
    ethylene glycol 327.4
    NMP 1507.26
    cyclohexane 103.29
    DMSO 1451.88
    n-butyl acetate 286.05
    n-octanol 206.7
    chloroform 1762.36
    n-propyl acetate 336.33
    acetic acid 1363.79
    dichloromethane 1685.91
    cyclohexanone 1048.51
    propylene glycol 404.2
    isopropyl acetate 403.41
    DMAc 1074.05
    2-ethoxyethanol 649.92
    isopentanol 462.68
    n-heptane 30.87
    ethyl formate 549.29
    1,2-dichloroethane 1000.41
    n-hexanol 376.26
    2-methoxyethanol 1192.87
    isobutyl acetate 201.52
    tetrachloromethane 258.64
    n-pentyl acetate 212.05
    transcutol 814.11
    n-heptanol 155.27
    ethylbenzene 182.43
    MIBK 366.51
    2-propoxyethanol 625.3
    tert-butanol 924.95
    MTBE 574.02
    2-butoxyethanol 270.31
    propionic acid 772.05
    o-xylene 207.94
    formic acid 513.19
    diethyl ether 611.29
    m-xylene 229.79
    p-xylene 239.57
    chlorobenzene 480.64
    dimethyl carbonate 254.47
    n-octane 19.06
    formamide 522.2
    cyclopentanone 1309.25
    2-pentanone 671.86
    anisole 393.99
    cyclopentyl methyl ether 745.24
    gamma-butyrolactone 1597.27
    1-methoxy-2-propanol 880.82
    pyridine 779.79
    3-pentanone 470.93
    furfural 1050.61
    n-dodecane 19.68
    diethylene glycol 593.81
    diisopropyl ether 165.4
    tert-amyl alcohol 745.01
    acetylacetone 784.18
    n-hexadecane 22.44
    acetophenone 342.81
    methyl propionate 582.75
    isopentyl acetate 261.26
    trichloroethylene 1724.32
    n-nonanol 170.45
    cyclohexanol 706.6
    benzyl alcohol 340.62
    2-ethylhexanol 185.93
    isooctanol 130.69
    dipropyl ether 180.01
    1,2-dichlorobenzene 427.46
    ethyl lactate 219.43
    propylene carbonate 749.23
    n-methylformamide 884.73
    2-pentanol 449.4
    n-pentane 72.54
    1-propoxy-2-propanol 355.69
    1-methoxy-2-propyl acetate 314.56
    2-(2-methoxypropoxy) propanol 259.01
    mesitylene 150.49
    ε-caprolactone 901.78
    p-cymene 100.36
    epichlorohydrin 1406.55
    1,1,1-trichloroethane 994.67
    2-aminoethanol 484.24
    morpholine-4-carbaldehyde 1170.74
    sulfolane 1812.12
    2,2,4-trimethylpentane 49.57
    2-methyltetrahydrofuran 1181.99
    n-hexyl acetate 362.82
    isooctane 34.96
    2-(2-butoxyethoxy)ethanol 336.06
    sec-butyl acetate 221.1
    tert-butyl acetate 431.93
    decalin 67.11
    glycerin 526.17
    diglyme 586.78
    acrylic acid 722.36
    isopropyl myristate 128.19
    n-butyric acid 783.14
    acetyl acetate 428.34
    di(2-ethylhexyl) phthalate 129.74
    ethyl propionate 348.26
    nitromethane 1935.26
    1,2-diethoxyethane 282.92
    benzonitrile 493.45
    trioctyl phosphate 104.33
    1-bromopropane 554.84
    gamma-valerolactone 1414.31
    n-decanol 125.3
    triethyl phosphate 130.85
    4-methyl-2-pentanol 225.24
    propionitrile 725.28
    vinylene carbonate 675.56
    1,1,2-trichlorotrifluoroethane 902.89
    DMS 293.03
    cumene 134.07
    2-octanol 140.79
    2-hexanone 360.83
    octyl acetate 168.66
    limonene 154.58
    1,2-dimethoxyethane 933.18
    ethyl orthosilicate 123.15
    tributyl phosphate 122.17
    diacetone alcohol 530.15
    N,N-dimethylaniline 269.95
    acrylonitrile 913.46
    aniline 414.03
    1,3-propanediol 700.42
    bromobenzene 484.14
    dibromomethane 1070.2
    1,1,2,2-tetrachloroethane 1375.33
    2-methyl-cyclohexyl acetate 205.03
    tetrabutyl urea 158.06
    diisobutyl methanol 113.97
    2-phenylethanol 289.86
    styrene 218.98
    dioctyl adipate 170.44
    dimethyl sulfate 479.75
    ethyl butyrate 220.98
    methyl lactate 366.03
    butyl lactate 181.76
    diethyl carbonate 154.98
    propanediol butyl ether 298.77
    triethyl orthoformate 151.5
    p-tert-butyltoluene 103.47
    methyl 4-tert-butylbenzoate 261.98
    morpholine 1547.45
    tert-butylamine 516.24
    n-dodecanol 94.41
    dimethoxymethane 760.05
    ethylene carbonate 566.3
    cyrene 362.59
    2-ethoxyethyl acetate 265.6
    2-ethylhexyl acetate 198.22
    1,2,4-trichlorobenzene 506.0
    4-methylpyridine 836.13
    dibutyl ether 175.58
    2,6-dimethyl-4-heptanol 113.97
    DEF 715.77
    dimethyl isosorbide 448.62
    tetrachloroethylene 844.39
    eugenol 270.19
    triacetin 275.33
    span 80 236.75
    1,4-butanediol 312.44
    1,1-dichloroethane 1102.87
    2-methyl-1-pentanol 350.94
    methyl formate 740.0
    2-methyl-1-butanol 474.72
    n-decane 31.67
    butyronitrile 675.91
    3,7-dimethyl-1-octanol 180.68
    1-chlorooctane 143.24
    1-chlorotetradecane 56.92
    n-nonane 31.79
    undecane 24.28
    tert-butylcyclohexane 65.05
    cyclooctane 33.76
    cyclopentanol 876.85
    tetrahydropyran 1142.45
    tert-amyl methyl ether 422.49
    2,5,8-trioxanonane 395.12
    1-hexene 246.48
    2-isopropoxyethanol 411.09
    2,2,2-trifluoroethanol 458.26
    methyl butyrate 464.57

    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