Propanoic acid, 2-methyl-3-oxo-, methyl ester

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  • Identifiers

    CAS number
    51673-64-4

    Molecular formula
    C5H8O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 95.82%
    Green 73.6%
    Apple 60.75%
    Ethereal 55.71%
    Rummy 47.95%
    Sweet 47.93%
    Tropical 47.29%
    Fresh 46.38%
    Winey 45.2%
    Pineapple 44.92%

     

    Flavor
    Fruity 74.92%
    Floral 35.23%
    Berry 29.43%
    Pungent 28.71%
    Strawberry 28.47%
    Tropical 26.82%
    Cheese 26.49%
    Sweet 26.44%
    Butter 25.04%
    Creamy 23.97%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    5.71 (weak acid)

    Molecular weight
    116.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    160°C

    Flash point

    • 40.23 ˚C est.

  • Synonyms

    • 51673-64-4
    • 2-Formylpropionic acid, methyl ester
    • EINECS 257-343-6
    • Propanoic acid, 2-methyl-3-oxo-, methyl ester
    • DTXSID10885966
    • RefChem:176340
    • DTXCID401025318
    • methyl 2-methyl-3-oxopropanoate
    • Methyl 3-oxoisobutyrate
    • Methyl 2-Formylpropanoate
    • alpha-formylpropionic acid methyl ester
    • methyl 2-formylpropionate
    • methyl alpha-formylpropionate
    • Methyl 2-methyl-3-oxopropionate
    • Propanoic acid,2-methyl-3-oxo-, methyl ester
    • SCHEMBL222114
    • SCHEMBL892874
    • Methyl2-Methyl-3-oxopropanoate
    • AC6281
    • MFCD00044011
    • AKOS006273779
    • alpha-formyl-propionic acid methyl ester
    • DA-20206
    • SY238219
    • 2-methyl-3-oxo-propionic acid methyl ester
    • NS00058143
    • EN300-6970235
    • 51673-64-4

  • Applications

    Propanoic acid, 2-methyl-3-oxo-, methyl ester (CAS 51673-64-4) is a versatile beta-ketoester widely used as an intermediate in organic synthesis. In fragrance and flavor applications it serves as a precursor for aroma compounds and related derivatives; in pharmaceutical and agrochemical development it provides routes to active intermediates. It also supports the synthesis of 1,3-dicarbonyl esters and heterocycles, underpinning building blocks for specialty chemicals, polymers, and coatings. In polymer and coating chemistry it can act as a functional monomer or crosslinking/functionalizing agent for advanced resins and biodegradable materials. Use is subject to appropriate regulatory controls and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 355.78
    methanol 562.18
    isopropanol 251.91
    water 39.36
    ethyl acetate 259.17
    n-propanol 221.69
    acetone 407.52
    n-butanol 204.85
    acetonitrile 623.97
    DMF 546.63
    toluene 104.42
    isobutanol 185.54
    1,4-dioxane 455.23
    methyl acetate 323.05
    THF 443.51
    2-butanone 298.31
    n-pentanol 177.78
    sec-butanol 209.91
    n-hexane 23.38
    ethylene glycol 148.15
    NMP 497.9
    cyclohexane 28.03
    DMSO 604.29
    n-butyl acetate 125.17
    n-octanol 59.36
    chloroform 508.24
    n-propyl acetate 157.04
    acetic acid 663.97
    dichloromethane 604.12
    cyclohexanone 270.7
    propylene glycol 98.88
    isopropyl acetate 139.38
    DMAc 535.25
    2-ethoxyethanol 426.42
    isopentanol 203.3
    n-heptane 13.63
    ethyl formate 263.33
    1,2-dichloroethane 364.67
    n-hexanol 104.44
    2-methoxyethanol 582.93
    isobutyl acetate 84.29
    tetrachloromethane 124.71
    n-pentyl acetate 76.61
    transcutol 533.64
    n-heptanol 51.45
    ethylbenzene 66.33
    MIBK 147.61
    2-propoxyethanol 219.01
    tert-butanol 402.59
    MTBE 279.58
    2-butoxyethanol 116.23
    propionic acid 264.13
    o-xylene 91.81
    formic acid 609.55
    diethyl ether 240.94
    m-xylene 78.53
    p-xylene 102.67
    chlorobenzene 157.44
    dimethyl carbonate 111.62
    n-octane 6.51
    formamide 726.85
    cyclopentanone 342.18
    2-pentanone 212.63
    anisole 183.05
    cyclopentyl methyl ether 196.31
    gamma-butyrolactone 463.32
    1-methoxy-2-propanol 302.85
    pyridine 317.56
    3-pentanone 176.26
    furfural 483.22
    n-dodecane 5.66
    diethylene glycol 243.26
    diisopropyl ether 69.84
    tert-amyl alcohol 332.63
    acetylacetone 244.24
    n-hexadecane 6.44
    acetophenone 185.92
    methyl propionate 211.31
    isopentyl acetate 116.05
    trichloroethylene 666.46
    n-nonanol 50.38
    cyclohexanol 171.92
    benzyl alcohol 168.31
    2-ethylhexanol 69.24
    isooctanol 47.22
    dipropyl ether 78.39
    1,2-dichlorobenzene 161.39
    ethyl lactate 90.27
    propylene carbonate 224.06
    n-methylformamide 443.99
    2-pentanol 137.34
    n-pentane 23.67
    1-propoxy-2-propanol 128.52
    1-methoxy-2-propyl acetate 129.9
    2-(2-methoxypropoxy) propanol 140.84
    mesitylene 55.2
    ε-caprolactone 253.53
    p-cymene 45.57
    epichlorohydrin 534.03
    1,1,1-trichloroethane 338.72
    2-aminoethanol 216.95
    morpholine-4-carbaldehyde 488.61
    sulfolane 461.97
    2,2,4-trimethylpentane 21.44
    2-methyltetrahydrofuran 368.7
    n-hexyl acetate 103.99
    isooctane 12.76
    2-(2-butoxyethoxy)ethanol 165.47
    sec-butyl acetate 103.2
    tert-butyl acetate 168.32
    decalin 20.59
    glycerin 183.71
    diglyme 348.13
    acrylic acid 292.44
    isopropyl myristate 43.63
    n-butyric acid 285.67
    acetyl acetate 170.3
    di(2-ethylhexyl) phthalate 54.9
    ethyl propionate 137.1
    nitromethane 996.75
    1,2-diethoxyethane 169.32
    benzonitrile 212.53
    trioctyl phosphate 36.58
    1-bromopropane 173.24
    gamma-valerolactone 459.54
    n-decanol 36.59
    triethyl phosphate 67.48
    4-methyl-2-pentanol 91.17
    propionitrile 289.87
    vinylene carbonate 239.19
    1,1,2-trichlorotrifluoroethane 403.27
    DMS 112.12
    cumene 53.14
    2-octanol 40.16
    2-hexanone 158.57
    octyl acetate 54.6
    limonene 60.98
    1,2-dimethoxyethane 529.36
    ethyl orthosilicate 64.8
    tributyl phosphate 50.13
    diacetone alcohol 230.19
    N,N-dimethylaniline 138.81
    acrylonitrile 378.46
    aniline 166.93
    1,3-propanediol 302.02
    bromobenzene 149.02
    dibromomethane 365.41
    1,1,2,2-tetrachloroethane 435.18
    2-methyl-cyclohexyl acetate 94.82
    tetrabutyl urea 69.23
    diisobutyl methanol 50.1
    2-phenylethanol 108.78
    styrene 86.3
    dioctyl adipate 72.17
    dimethyl sulfate 187.2
    ethyl butyrate 114.25
    methyl lactate 113.65
    butyl lactate 68.8
    diethyl carbonate 89.47
    propanediol butyl ether 109.88
    triethyl orthoformate 82.05
    p-tert-butyltoluene 43.16
    methyl 4-tert-butylbenzoate 121.14
    morpholine 462.4
    tert-butylamine 229.85
    n-dodecanol 28.87
    dimethoxymethane 310.39
    ethylene carbonate 181.77
    cyrene 184.11
    2-ethoxyethyl acetate 124.72
    2-ethylhexyl acetate 88.33
    1,2,4-trichlorobenzene 199.11
    4-methylpyridine 296.4
    dibutyl ether 67.2
    2,6-dimethyl-4-heptanol 50.1
    DEF 299.1
    dimethyl isosorbide 222.92
    tetrachloroethylene 342.92
    eugenol 120.19
    triacetin 116.89
    span 80 95.08
    1,4-butanediol 147.77
    1,1-dichloroethane 341.53
    2-methyl-1-pentanol 182.17
    methyl formate 365.42
    2-methyl-1-butanol 191.95
    n-decane 8.89
    butyronitrile 275.52
    3,7-dimethyl-1-octanol 67.25
    1-chlorooctane 37.31
    1-chlorotetradecane 16.95
    n-nonane 8.69
    undecane 6.79
    tert-butylcyclohexane 21.37
    cyclooctane 10.86
    cyclopentanol 203.48
    tetrahydropyran 276.83
    tert-amyl methyl ether 225.42
    2,5,8-trioxanonane 239.62
    1-hexene 74.1
    2-isopropoxyethanol 238.98
    2,2,2-trifluoroethanol 307.9
    methyl butyrate 194.27

    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