Methyl 4-methoxyacetoacetate

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  • Identifiers

    CAS number
    41051-15-4

    Molecular formula
    C6H10O4

    SMILES
    COCC(=O)CC(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 86.39%
    Caramellic 61.69%
    Sweet 53.07%
    Ethereal 47.85%
    Winey 45.15%
    Buttery 36.51%
    Green 35.54%
    Nutty 35.41%
    Rummy 34.21%
    Burnt 32.36%

     

    Flavor
    Fruity 75.98%
    Sweet 44.88%
    Green 43.37%
    Fatty 40.48%
    Floral 33.48%
    Creamy 33.23%
    Tropical 31.02%
    Sharp 29.15%
    Apple 28.51%
    Berry 27.07%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    6.72 (neutral)

    Molecular weight
    146.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    214°C

    Flash point

    • 79.19 ˚C est.

  • Synonyms

    • Methyl 4-methoxyacetoacetate
    • 41051-15-4
    • Butanoic acid, 4-methoxy-3-oxo-, methyl ester
    • Methyl 4-methoxy-3-oxobutyrate
    • EINECS 255-188-9
    • DTXSID1068273
    • RefChem:816503
    • DTXCID5039854
    • 255-188-9
    • Methyl 4-methoxy-3-oxobutanoate
    • MFCD00010183
    • methyl-4-methoxyacetoacetate
    • Methyl methoxyacetoacetate
    • 4-Methoxyacetoacetic Acid Methyl Ester
    • Methyl 4-methoxy-3-oxo-butanoate
    • 4-methoxy-3-oxo-butanoic acid methyl ester
    • 4-methoxy-3-oxo-butyric acid methyl ester
    • 4-methoxy-3-oxobutanoic acid methyl ester
    • methyl 4-methoxy-acetoacetate
    • SCHEMBL126506
    • methyl gamma-methoxyacetoacetate
    • Methyl4-methoxy-3-oxobutanoate
    • methyl 4-methoxy-3-oxo-butyrate
    • QGBPKJFJAVDUNC-UHFFFAOYSA-
    • BB_SC-05537
    • Methyl 4-methoxy-3-oxobutanoate #
    • Methyl 4-methoxyacetoacetate, 97%
    • STR00554
    • BBL027775
    • Methyl 4-(methyloxy)-3-oxobutanoate
    • STL185595
    • AKOS000120299
    • CS-W007767
    • FM38969
    • PB47715
    • 4-methoxy-3-oxo-butyric acid methylester
    • 4-Methoxy-3-oxobutyric acid methyl ester
    • gamma-methoxyacetoacetic acid methyl ester
    • SY009587
    • DB-070133
    • M1031
    • NS00030906
    • EN300-21370
    • F033038
    • F0001-1159
    • Z104495598
    • InChI=1/C6H10O4/c1-9-4-5(7)3-6(8)10-2/h3-4H2,1-2H3
    • 41051-15-4

  • Applications

    Methyl 4-methoxyacetoacetate (CAS 41051-15-4) is a versatile beta-keto ester used primarily as an intermediate and building block in organic synthesis. In practice, it serves as a precursor for pharmaceutical and agrochemical candidates and as a substrate for enolate chemistry, enabling C-C bond formation and condensations (Knoevenagel and cyclization) that lead to heterocycles such as pyrazolones, chromenes, and pyridines. It provides access to functionalized beta-dicarbonyl compounds that support medicinal chemistry programs and the design of multi-functional scaffolds. Depending on the process, its use is commonly considered in early-stage development and should be subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 648.5
    methanol 1234.36
    isopropanol 455.81
    water 487.45
    ethyl acetate 282.35
    n-propanol 352.61
    acetone 560.07
    n-butanol 240.51
    acetonitrile 524.97
    DMF 1636.52
    toluene 46.47
    isobutanol 232.13
    1,4-dioxane 587.25
    methyl acetate 434.99
    THF 583.58
    2-butanone 257.84
    n-pentanol 103.55
    sec-butanol 266.88
    n-hexane 5.7
    ethylene glycol 634.61
    NMP 1314.32
    cyclohexane 12.25
    DMSO 742.81
    n-butyl acetate 51.53
    n-octanol 40.97
    chloroform 392.7
    n-propyl acetate 87.63
    acetic acid 1657.59
    dichloromethane 377.93
    cyclohexanone 301.27
    propylene glycol 431.16
    isopropyl acetate 115.23
    DMAc 1550.09
    2-ethoxyethanol 462.38
    isopentanol 153.98
    n-heptane 4.23
    ethyl formate 312.39
    1,2-dichloroethane 214.84
    n-hexanol 65.95
    2-methoxyethanol 1325.97
    isobutyl acetate 49.84
    tetrachloromethane 63.51
    n-pentyl acetate 33.34
    transcutol 396.45
    n-heptanol 31.8
    ethylbenzene 22.09
    MIBK 75.94
    2-propoxyethanol 244.26
    tert-butanol 508.42
    MTBE 176.01
    2-butoxyethanol 105.72
    propionic acid 574.51
    o-xylene 47.65
    formic acid 1822.62
    diethyl ether 160.65
    m-xylene 37.79
    p-xylene 34.47
    chlorobenzene 71.05
    dimethyl carbonate 193.56
    n-octane 2.03
    formamide 1677.23
    cyclopentanone 387.3
    2-pentanone 159.12
    anisole 99.7
    cyclopentyl methyl ether 183.48
    gamma-butyrolactone 627.73
    1-methoxy-2-propanol 599.05
    pyridine 277.24
    3-pentanone 132.68
    furfural 660.16
    n-dodecane 2.52
    diethylene glycol 388.62
    diisopropyl ether 26.75
    tert-amyl alcohol 304.84
    acetylacetone 236.79
    n-hexadecane 2.76
    acetophenone 115.47
    methyl propionate 300.15
    isopentyl acetate 47.73
    trichloroethylene 435.8
    n-nonanol 36.15
    cyclohexanol 223.14
    benzyl alcohol 124.93
    2-ethylhexanol 35.72
    isooctanol 25.6
    dipropyl ether 36.35
    1,2-dichlorobenzene 81.76
    ethyl lactate 98.81
    propylene carbonate 272.54
    n-methylformamide 951.3
    2-pentanol 119.31
    n-pentane 8.54
    1-propoxy-2-propanol 119.69
    1-methoxy-2-propyl acetate 93.88
    2-(2-methoxypropoxy) propanol 130.48
    mesitylene 22.13
    ε-caprolactone 313.61
    p-cymene 16.96
    epichlorohydrin 512.73
    1,1,1-trichloroethane 193.09
    2-aminoethanol 610.04
    morpholine-4-carbaldehyde 957.44
    sulfolane 563.54
    2,2,4-trimethylpentane 6.63
    2-methyltetrahydrofuran 346.87
    n-hexyl acetate 64.1
    isooctane 3.43
    2-(2-butoxyethoxy)ethanol 143.05
    sec-butyl acetate 58.82
    tert-butyl acetate 107.99
    decalin 6.67
    glycerin 796.81
    diglyme 284.01
    acrylic acid 641.31
    isopropyl myristate 24.33
    n-butyric acid 403.72
    acetyl acetate 211.11
    di(2-ethylhexyl) phthalate 38.84
    ethyl propionate 105.01
    nitromethane 1983.47
    1,2-diethoxyethane 70.56
    benzonitrile 117.94
    trioctyl phosphate 23.87
    1-bromopropane 72.97
    gamma-valerolactone 712.01
    n-decanol 25.11
    triethyl phosphate 44.86
    4-methyl-2-pentanol 56.72
    propionitrile 226.7
    vinylene carbonate 292.91
    1,1,2-trichlorotrifluoroethane 739.03
    DMS 105.27
    cumene 18.81
    2-octanol 21.08
    2-hexanone 71.21
    octyl acetate 33.79
    limonene 25.78
    1,2-dimethoxyethane 499.9
    ethyl orthosilicate 41.34
    tributyl phosphate 30.43
    diacetone alcohol 201.83
    N,N-dimethylaniline 81.5
    acrylonitrile 341.68
    aniline 162.14
    1,3-propanediol 672.08
    bromobenzene 48.97
    dibromomethane 168.31
    1,1,2,2-tetrachloroethane 346.28
    2-methyl-cyclohexyl acetate 54.97
    tetrabutyl urea 48.12
    diisobutyl methanol 21.98
    2-phenylethanol 67.3
    styrene 28.05
    dioctyl adipate 48.64
    dimethyl sulfate 357.26
    ethyl butyrate 54.57
    methyl lactate 256.72
    butyl lactate 46.55
    diethyl carbonate 51.08
    propanediol butyl ether 115.89
    triethyl orthoformate 47.53
    p-tert-butyltoluene 16.9
    methyl 4-tert-butylbenzoate 93.5
    morpholine 798.42
    tert-butylamine 210.67
    n-dodecanol 18.97
    dimethoxymethane 494.17
    ethylene carbonate 211.81
    cyrene 194.11
    2-ethoxyethyl acetate 67.66
    2-ethylhexyl acetate 38.25
    1,2,4-trichlorobenzene 118.06
    4-methylpyridine 278.62
    dibutyl ether 30.09
    2,6-dimethyl-4-heptanol 21.98
    DEF 389.05
    dimethyl isosorbide 196.57
    tetrachloroethylene 241.79
    eugenol 95.59
    triacetin 112.67
    span 80 89.33
    1,4-butanediol 189.93
    1,1-dichloroethane 214.84
    2-methyl-1-pentanol 80.82
    methyl formate 707.95
    2-methyl-1-butanol 168.71
    n-decane 3.9
    butyronitrile 166.54
    3,7-dimethyl-1-octanol 37.62
    1-chlorooctane 17.28
    1-chlorotetradecane 7.71
    n-nonane 3.47
    undecane 3.01
    tert-butylcyclohexane 6.3
    cyclooctane 3.87
    cyclopentanol 319.13
    tetrahydropyran 268.7
    tert-amyl methyl ether 129.97
    2,5,8-trioxanonane 208.1
    1-hexene 20.15
    2-isopropoxyethanol 212.73
    2,2,2-trifluoroethanol 916.98
    methyl butyrate 143.05

    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