Methyl 5-methoxy-3-oxopentanoate

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  • Identifiers

    CAS number
    62462-05-9

    Molecular formula
    C7H12O4

    SMILES
    COCCC(=O)CC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 91.16%
    Winey 53.85%
    Sweet 52.98%
    Caramellic 47.02%
    Ethereal 45.47%
    Green 44.89%
    Apple 44.12%
    Pineapple 34.94%
    Rummy 33.63%
    Fermented 32.29%

     

    Flavor
    Fruity 75.79%
    Sweet 46.9%
    Green 39.4%
    Fatty 37.3%
    Pineapple 37.28%
    Floral 36.02%
    Tropical 35.39%
    Apple 30.63%
    Berry 28.43%
    Cheese 28.12%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -0.2

    pKa est.
    7.55 (neutral)

    Molecular weight
    160.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    237°C

    Flash point

    • 94.56 ˚C est.

  • Synonyms

    • 62462-05-9
    • Methyl 5-methoxy-3-oxopentanoate
    • EINECS 263-553-9
    • DTXSID10978029
    • RefChem:817125
    • DTXCID701405359
    • 263-553-9
    • Methyl 5-methoxy-3-oxovalerate
    • 5-Methoxy-3-oxovaleric Acid Methyl Ester
    • MFCD00042840
    • 3-Keto-5-methoxyvaleric Acid Methyl Ester
    • 5-methoxy-3-oxo-pentanoic acid methyl ester
    • Pentanoic acid, 5-methoxy-3-oxo-, methyl ester
    • SCHEMBL294521
    • Methyl-5-methoxy-3-oxovalerate
    • Methyl 3-Keto-5-methoxyvalerate
    • methyl 5-methoxy-3-oxo-valerate
    • methyl 5-methoxy-3-oxo-pentanoate
    • Methyl 5-methoxy-3-oxopentanoate #
    • AKOS015852570
    • AS-64549
    • SY003567
    • DB-007075
    • CS-0187518
    • M0812
    • NS00056009
    • T72723
    • EN300-1127940
    • F235405
    • Methyl 5-methoxy-3-oxovalerate, technical, >=85% (GC)
    • 62462-05-9

  • Applications

    Methyl 5-methoxy-3-oxopentanoate (CAS 62462-05-9) is a versatile beta-keto ester intermediate used in organic synthesis. In industrial manufacturing, it serves as a building block for the preparation of pharmaceutical and agrochemical intermediates via carbon–carbon bond-forming and functionalization steps. It is also employed in fragrance and flavor chemistry as a precursor to aroma compounds, and in cosmetics/personal care formulations as a fragrance intermediate. In polymer and coatings/inks applications, it can be used as a functionalized monomer precursor or additive for specialty materials, and it may underpin the synthesis of heterocycles and other advanced intermediates for various specialty chemicals, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 207.69
    methanol 436.5
    isopropanol 124.54
    water 43.71
    ethyl acetate 71.5
    n-propanol 97.24
    acetone 316.47
    n-butanol 67.34
    acetonitrile 176.23
    DMF 1313.71
    toluene 20.11
    isobutanol 64.56
    1,4-dioxane 162.91
    methyl acetate 140.6
    THF 242.64
    2-butanone 125.73
    n-pentanol 33.52
    sec-butanol 67.52
    n-hexane 2.55
    ethylene glycol 227.38
    NMP 776.89
    cyclohexane 4.05
    DMSO 1183.73
    n-butyl acetate 25.48
    n-octanol 17.18
    chloroform 184.76
    n-propyl acetate 29.09
    acetic acid 395.52
    dichloromethane 208.58
    cyclohexanone 130.78
    propylene glycol 214.04
    isopropyl acetate 33.75
    DMAc 1039.61
    2-ethoxyethanol 147.22
    isopentanol 48.67
    n-heptane 1.7
    ethyl formate 111.18
    1,2-dichloroethane 126.45
    n-hexanol 23.79
    2-methoxyethanol 424.54
    isobutyl acetate 18.13
    tetrachloromethane 26.55
    n-pentyl acetate 14.66
    transcutol 257.35
    n-heptanol 11.01
    ethylbenzene 13.02
    MIBK 36.13
    2-propoxyethanol 84.91
    tert-butanol 149.19
    MTBE 49.86
    2-butoxyethanol 38.91
    propionic acid 177.29
    o-xylene 24.94
    formic acid 475.34
    diethyl ether 36.31
    m-xylene 18.04
    p-xylene 18.82
    chlorobenzene 38.76
    dimethyl carbonate 71.48
    n-octane 0.67
    formamide 546.59
    cyclopentanone 214.4
    2-pentanone 67.53
    anisole 52.68
    cyclopentyl methyl ether 64.04
    gamma-butyrolactone 285.22
    1-methoxy-2-propanol 229.42
    pyridine 120.43
    3-pentanone 56.49
    furfural 365.31
    n-dodecane 0.81
    diethylene glycol 150.48
    diisopropyl ether 7.87
    tert-amyl alcohol 92.2
    acetylacetone 113.16
    n-hexadecane 0.93
    acetophenone 68.74
    methyl propionate 100.68
    isopentyl acetate 25.91
    trichloroethylene 263.28
    n-nonanol 14.2
    cyclohexanol 60.34
    benzyl alcohol 59.97
    2-ethylhexanol 15.99
    isooctanol 9.53
    dipropyl ether 13.7
    1,2-dichlorobenzene 52.23
    ethyl lactate 47.14
    propylene carbonate 142.83
    n-methylformamide 521.03
    2-pentanol 30.59
    n-pentane 2.42
    1-propoxy-2-propanol 52.16
    1-methoxy-2-propyl acetate 48.78
    2-(2-methoxypropoxy) propanol 84.02
    mesitylene 12.1
    ε-caprolactone 114.23
    p-cymene 10.69
    epichlorohydrin 239.74
    1,1,1-trichloroethane 90.46
    2-aminoethanol 235.57
    morpholine-4-carbaldehyde 472.82
    sulfolane 436.44
    2,2,4-trimethylpentane 2.41
    2-methyltetrahydrofuran 106.53
    n-hexyl acetate 29.63
    isooctane 1.24
    2-(2-butoxyethoxy)ethanol 79.83
    sec-butyl acetate 18.98
    tert-butyl acetate 40.38
    decalin 3.44
    glycerin 374.11
    diglyme 166.6
    acrylic acid 229.0
    isopropyl myristate 11.01
    n-butyric acid 121.6
    acetyl acetate 59.8
    di(2-ethylhexyl) phthalate 23.89
    ethyl propionate 37.38
    nitromethane 720.66
    1,2-diethoxyethane 29.68
    benzonitrile 62.79
    trioctyl phosphate 13.29
    1-bromopropane 39.65
    gamma-valerolactone 308.14
    n-decanol 9.86
    triethyl phosphate 27.21
    4-methyl-2-pentanol 16.76
    propionitrile 79.89
    vinylene carbonate 142.91
    1,1,2-trichlorotrifluoroethane 360.25
    DMS 49.51
    cumene 11.7
    2-octanol 7.44
    2-hexanone 33.08
    octyl acetate 15.63
    limonene 15.35
    1,2-dimethoxyethane 208.14
    ethyl orthosilicate 21.98
    tributyl phosphate 19.03
    diacetone alcohol 96.89
    N,N-dimethylaniline 54.9
    acrylonitrile 148.28
    aniline 72.52
    1,3-propanediol 206.82
    bromobenzene 32.64
    dibromomethane 108.42
    1,1,2,2-tetrachloroethane 213.79
    2-methyl-cyclohexyl acetate 28.45
    tetrabutyl urea 32.36
    diisobutyl methanol 10.55
    2-phenylethanol 34.89
    styrene 17.33
    dioctyl adipate 28.25
    dimethyl sulfate 208.46
    ethyl butyrate 26.24
    methyl lactate 125.57
    butyl lactate 28.77
    diethyl carbonate 26.4
    propanediol butyl ether 69.49
    triethyl orthoformate 23.05
    p-tert-butyltoluene 10.52
    methyl 4-tert-butylbenzoate 58.93
    morpholine 226.34
    tert-butylamine 60.56
    n-dodecanol 7.3
    dimethoxymethane 205.55
    ethylene carbonate 93.44
    cyrene 119.97
    2-ethoxyethyl acetate 32.51
    2-ethylhexyl acetate 19.82
    1,2,4-trichlorobenzene 71.55
    4-methylpyridine 120.69
    dibutyl ether 12.51
    2,6-dimethyl-4-heptanol 10.55
    DEF 160.86
    dimethyl isosorbide 119.68
    tetrachloroethylene 131.06
    eugenol 60.37
    triacetin 60.41
    span 80 52.99
    1,4-butanediol 70.65
    1,1-dichloroethane 99.97
    2-methyl-1-pentanol 29.87
    methyl formate 347.24
    2-methyl-1-butanol 49.5
    n-decane 1.32
    butyronitrile 62.21
    3,7-dimethyl-1-octanol 18.42
    1-chlorooctane 7.45
    1-chlorotetradecane 3.11
    n-nonane 1.23
    undecane 1.0
    tert-butylcyclohexane 3.08
    cyclooctane 1.42
    cyclopentanol 91.09
    tetrahydropyran 76.08
    tert-amyl methyl ether 39.76
    2,5,8-trioxanonane 126.82
    1-hexene 9.26
    2-isopropoxyethanol 64.29
    2,2,2-trifluoroethanol 210.52
    methyl butyrate 57.21

    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