Pentanoic acid, 5-oxo-, methyl ester

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  • Identifiers

    CAS number
    6026-86-4

    Molecular formula
    C6H10O3

    SMILES
    COC(=O)CCCC=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 92.08%
    Green 63.97%
    Ethereal 53.55%
    Apple 45.42%
    Winey 44.58%
    Sweet 43.82%
    Pineapple 41.49%
    Pungent 39.28%
    Rummy 39.16%
    Caramellic 38.65%

     

    Flavor
    Fruity 67.95%
    Sweet 46.17%
    Pineapple 42.42%
    Pungent 39.52%
    Green 37.01%
    Ethereal 36.95%
    Rum 35.17%
    Floral 31.76%
    Tropical 31.65%
    Fatty 31.31%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    6.86 (neutral)

    Molecular weight
    130.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    199°C

    Flash point

    • 75.66 ˚C est.

  • Synonyms

    • Methyl 5-oxopentanoate
    • 6026-86-4
    • Pentanoic acid, 5-oxo-, methyl ester
    • Methyl 4-formylbutanoate
    • DTXSID00209011
    • RefChem:860002
    • DTXCID20131502
    • 860-397-9
    • 5-OXO-PENTANOIC ACID METHYL ESTER
    • MFCD09833062
    • methyl 4-formylbutyrate
    • 4-Methoxycarbonylbutanal
    • methyl 5-oxo-pentanoate
    • Methyl 5-oxopentanoate #
    • SCHEMBL39539
    • SCHEMBL893425
    • AKOS006327487
    • AS-87541
    • SY056793
    • DB-023766
    • EN300-88713
    • E86788
    • 6026-86-4

  • Applications

    Pentanoic acid, 5-oxo-, methyl ester (CAS 6026-86-4) is primarily used as an organic synthesis intermediate. It provides a carbonyl-containing building block for transformations such as aldol reactions and esterifications to prepare pharmaceutical and agrochemical intermediates. It can serve as a precursor for the synthesis of beta-keto esters and other specialized derivatives in niche chemical sectors, and in the fragrance and flavor arena it may be viewed as an aroma precursor or feedstock for developing fragrance components, subject to regulatory controls. Additionally, it may be used in industrial manufacturing to access other methyl esters and functionalized esters for coatings and adhesives, depending on formulation limits and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 444.3
    methanol 1039.13
    isopropanol 228.93
    water 33.33
    ethyl acetate 237.99
    n-propanol 238.54
    acetone 1080.9
    n-butanol 168.85
    acetonitrile 896.25
    DMF 2144.34
    toluene 75.98
    isobutanol 149.09
    1,4-dioxane 456.11
    methyl acetate 404.46
    THF 616.16
    2-butanone 464.2
    n-pentanol 136.34
    sec-butanol 176.35
    n-hexane 11.34
    ethylene glycol 206.27
    NMP 1829.78
    cyclohexane 13.16
    DMSO 3128.69
    n-butyl acetate 159.2
    n-octanol 55.72
    chloroform 495.18
    n-propyl acetate 190.42
    acetic acid 1676.45
    dichloromethane 828.37
    cyclohexanone 562.97
    propylene glycol 169.12
    isopropyl acetate 113.01
    DMAc 1244.96
    2-ethoxyethanol 385.68
    isopentanol 140.09
    n-heptane 5.71
    ethyl formate 358.18
    1,2-dichloroethane 500.22
    n-hexanol 78.42
    2-methoxyethanol 671.49
    isobutyl acetate 92.19
    tetrachloromethane 60.82
    n-pentyl acetate 93.49
    transcutol 1097.62
    n-heptanol 37.39
    ethylbenzene 55.48
    MIBK 131.8
    2-propoxyethanol 207.11
    tert-butanol 273.33
    MTBE 150.14
    2-butoxyethanol 116.94
    propionic acid 606.39
    o-xylene 76.02
    formic acid 1244.88
    diethyl ether 131.08
    m-xylene 56.58
    p-xylene 90.34
    chlorobenzene 225.02
    dimethyl carbonate 152.28
    n-octane 2.67
    formamide 1886.18
    cyclopentanone 935.06
    2-pentanone 259.54
    anisole 218.75
    cyclopentyl methyl ether 189.07
    gamma-butyrolactone 1235.1
    1-methoxy-2-propanol 339.44
    pyridine 558.88
    3-pentanone 205.72
    furfural 1276.05
    n-dodecane 2.59
    diethylene glycol 254.31
    diisopropyl ether 27.87
    tert-amyl alcohol 232.05
    acetylacetone 414.75
    n-hexadecane 3.05
    acetophenone 288.58
    methyl propionate 256.89
    isopentyl acetate 125.73
    trichloroethylene 1074.08
    n-nonanol 46.34
    cyclohexanol 151.95
    benzyl alcohol 218.68
    2-ethylhexanol 51.59
    isooctanol 33.02
    dipropyl ether 51.35
    1,2-dichlorobenzene 243.49
    ethyl lactate 126.42
    propylene carbonate 503.0
    n-methylformamide 1292.55
    2-pentanol 89.9
    n-pentane 7.74
    1-propoxy-2-propanol 134.5
    1-methoxy-2-propyl acetate 154.85
    2-(2-methoxypropoxy) propanol 198.52
    mesitylene 36.99
    ε-caprolactone 488.78
    p-cymene 32.75
    epichlorohydrin 880.5
    1,1,1-trichloroethane 259.25
    2-aminoethanol 289.41
    morpholine-4-carbaldehyde 1043.24
    sulfolane 1683.68
    2,2,4-trimethylpentane 7.72
    2-methyltetrahydrofuran 402.97
    n-hexyl acetate 145.34
    isooctane 4.14
    2-(2-butoxyethoxy)ethanol 240.53
    sec-butyl acetate 95.43
    tert-butyl acetate 139.37
    decalin 11.04
    glycerin 317.83
    diglyme 484.96
    acrylic acid 823.78
    isopropyl myristate 45.37
    n-butyric acid 452.51
    acetyl acetate 211.14
    di(2-ethylhexyl) phthalate 76.59
    ethyl propionate 149.96
    nitromethane 2921.94
    1,2-diethoxyethane 176.24
    benzonitrile 354.44
    trioctyl phosphate 44.56
    1-bromopropane 142.75
    gamma-valerolactone 1071.94
    n-decanol 31.82
    triethyl phosphate 77.26
    4-methyl-2-pentanol 50.63
    propionitrile 349.61
    vinylene carbonate 534.6
    1,1,2-trichlorotrifluoroethane 705.49
    DMS 188.16
    cumene 41.09
    2-octanol 29.17
    2-hexanone 219.32
    octyl acetate 65.42
    limonene 48.41
    1,2-dimethoxyethane 584.69
    ethyl orthosilicate 62.75
    tributyl phosphate 70.0
    diacetone alcohol 230.8
    N,N-dimethylaniline 158.35
    acrylonitrile 711.12
    aniline 206.47
    1,3-propanediol 320.32
    bromobenzene 187.18
    dibromomethane 377.42
    1,1,2,2-tetrachloroethane 605.91
    2-methyl-cyclohexyl acetate 111.15
    tetrabutyl urea 100.31
    diisobutyl methanol 31.85
    2-phenylethanol 118.55
    styrene 92.51
    dioctyl adipate 104.32
    dimethyl sulfate 425.66
    ethyl butyrate 115.88
    methyl lactate 201.59
    butyl lactate 113.0
    diethyl carbonate 95.41
    propanediol butyl ether 176.09
    triethyl orthoformate 80.24
    p-tert-butyltoluene 29.03
    methyl 4-tert-butylbenzoate 157.24
    morpholine 595.71
    tert-butylamine 131.9
    n-dodecanol 22.89
    dimethoxymethane 391.0
    ethylene carbonate 337.76
    cyrene 250.5
    2-ethoxyethyl acetate 173.8
    2-ethylhexyl acetate 97.68
    1,2,4-trichlorobenzene 297.38
    4-methylpyridine 535.63
    dibutyl ether 62.04
    2,6-dimethyl-4-heptanol 31.85
    DEF 486.03
    dimethyl isosorbide 307.93
    tetrachloroethylene 429.51
    eugenol 166.34
    triacetin 225.15
    span 80 147.68
    1,4-butanediol 146.56
    1,1-dichloroethane 340.23
    2-methyl-1-pentanol 125.83
    methyl formate 842.31
    2-methyl-1-butanol 140.45
    n-decane 4.52
    butyronitrile 285.24
    3,7-dimethyl-1-octanol 60.82
    1-chlorooctane 29.03
    1-chlorotetradecane 10.95
    n-nonane 4.32
    undecane 3.27
    tert-butylcyclohexane 10.04
    cyclooctane 3.94
    cyclopentanol 244.17
    tetrahydropyran 281.37
    tert-amyl methyl ether 118.64
    2,5,8-trioxanonane 337.42
    1-hexene 50.04
    2-isopropoxyethanol 194.88
    2,2,2-trifluoroethanol 513.63
    methyl butyrate 273.23

    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