Butyl 5-oxohexanoate

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  • Identifiers

    CAS number
    54723-19-2

    Molecular formula
    C10H18O3

    SMILES
    CCCCOC(=O)CCCC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 93.57%
    Caramellic 61.27%
    Sweet 53.91%
    Winey 50.22%
    Herbal 40.08%
    Oily 37.78%
    Pineapple 36.7%
    Apple 36.65%
    Green 35.77%
    Fatty 33.94%

     

    Flavor
    Fruity 87.8%
    Pineapple 71.42%
    Sweet 69.31%
    Fruit 49.34%
    Apple 46.95%
    Berry 42.73%
    Banana 42.19%
    Tropical 41.24%
    Green 37.64%
    Rum 34.66%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    8.05 (weak base)

    Molecular weight
    186.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    248°C

    Flash point

    • 104.45 ˚C est.

  • Synonyms

    • Butyl 5-oxohexanoate
    • 5-Oxohexanoic acid butyl ester
    • Hexanoic acid, 5-oxo-, butyl ester
    • EINECS 259-305-4
    • DTXSID2068975
    • RefChem:122219
    • DTXCID8041793
    • 259-305-4
    • 54723-19-2
    • YAE66YGF7Y
    • SCHEMBL8437274
    • HCXCVKYQWKDKOS-UHFFFAOYSA-N
    • DB-230044
    • NS00033185
    • 54723-19-2

  • Applications

    Butyl 5-oxohexanoate (CAS 54723-19-2) is used primarily as an intermediate in organic synthesis, including routes to pharmaceutical and agrochemical compounds, and as a fragrance-related ingredient in perfumery and cosmetics. It may serve as an odorant or blending component to help shape aroma profiles, and in coatings, inks, and adhesives it can act as a solvent or processing aid, improving resin solubility and formulation performance. It is also considered a precursor to more complex beta-keto ester derivatives and to specialty polymers or plasticizer systems under appropriate regulatory controls. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5829.99
    methanol 9512.68
    isopropanol 3877.06
    water 13.38
    ethyl acetate 2881.06
    n-propanol 3207.88
    acetone 7143.98
    n-butanol 2609.65
    acetonitrile 4576.92
    DMF 6044.01
    toluene 579.91
    isobutanol 2223.7
    1,4-dioxane 3655.8
    methyl acetate 2239.69
    THF 4650.5
    2-butanone 2834.06
    n-pentanol 1719.96
    sec-butanol 2508.74
    n-hexane 140.05
    ethylene glycol 941.69
    NMP 4527.29
    cyclohexane 199.04
    DMSO 6723.82
    n-butyl acetate 1195.07
    n-octanol 518.1
    chloroform 4780.22
    n-propyl acetate 1404.97
    acetic acid 9913.89
    dichloromethane 4406.44
    cyclohexanone 4060.53
    propylene glycol 1308.95
    isopropyl acetate 1642.14
    DMAc 3900.26
    2-ethoxyethanol 2282.23
    isopentanol 1987.37
    n-heptane 43.45
    ethyl formate 1924.93
    1,2-dichloroethane 2595.61
    n-hexanol 972.32
    2-methoxyethanol 4119.02
    isobutyl acetate 779.45
    tetrachloromethane 364.37
    n-pentyl acetate 798.19
    transcutol 6408.47
    n-heptanol 373.05
    ethylbenzene 343.94
    MIBK 1221.4
    2-propoxyethanol 1714.21
    tert-butanol 3587.5
    MTBE 1804.95
    2-butoxyethanol 842.9
    propionic acid 3297.19
    o-xylene 404.99
    formic acid 3058.18
    diethyl ether 1984.15
    m-xylene 415.26
    p-xylene 542.33
    chlorobenzene 1176.31
    dimethyl carbonate 645.5
    n-octane 22.69
    formamide 3803.73
    cyclopentanone 3889.27
    2-pentanone 2476.96
    anisole 914.41
    cyclopentyl methyl ether 1848.54
    gamma-butyrolactone 4693.98
    1-methoxy-2-propanol 2672.61
    pyridine 2715.41
    3-pentanone 1334.5
    furfural 3300.04
    n-dodecane 23.86
    diethylene glycol 1374.73
    diisopropyl ether 397.61
    tert-amyl alcohol 2379.49
    acetylacetone 2911.17
    n-hexadecane 27.66
    acetophenone 1020.64
    methyl propionate 1688.78
    isopentyl acetate 1008.43
    trichloroethylene 5107.2
    n-nonanol 407.85
    cyclohexanol 2340.54
    benzyl alcohol 1032.91
    2-ethylhexanol 478.84
    isooctanol 301.25
    dipropyl ether 474.12
    1,2-dichlorobenzene 961.85
    ethyl lactate 550.73
    propylene carbonate 2138.47
    n-methylformamide 3411.81
    2-pentanol 1593.28
    n-pentane 102.29
    1-propoxy-2-propanol 1094.11
    1-methoxy-2-propyl acetate 1066.5
    2-(2-methoxypropoxy) propanol 869.33
    mesitylene 237.02
    ε-caprolactone 3311.51
    p-cymene 159.77
    epichlorohydrin 4065.09
    1,1,1-trichloroethane 1953.17
    2-aminoethanol 1905.35
    morpholine-4-carbaldehyde 3759.62
    sulfolane 4420.49
    2,2,4-trimethylpentane 64.02
    2-methyltetrahydrofuran 3208.35
    n-hexyl acetate 1245.29
    isooctane 40.97
    2-(2-butoxyethoxy)ethanol 1385.11
    sec-butyl acetate 848.87
    tert-butyl acetate 1430.91
    decalin 94.73
    glycerin 1520.56
    diglyme 2331.85
    acrylic acid 2786.5
    isopropyl myristate 327.8
    n-butyric acid 4531.27
    acetyl acetate 1824.71
    di(2-ethylhexyl) phthalate 335.79
    ethyl propionate 1050.02
    nitromethane 10380.73
    1,2-diethoxyethane 1335.88
    benzonitrile 1404.09
    trioctyl phosphate 230.65
    1-bromopropane 1227.39
    gamma-valerolactone 5015.79
    n-decanol 265.88
    triethyl phosphate 302.6
    4-methyl-2-pentanol 654.57
    propionitrile 2008.64
    vinylene carbonate 2057.87
    1,1,2-trichlorotrifluoroethane 2827.71
    DMS 912.83
    cumene 219.71
    2-octanol 299.6
    2-hexanone 1409.29
    octyl acetate 454.37
    limonene 283.97
    1,2-dimethoxyethane 3184.26
    ethyl orthosilicate 293.24
    tributyl phosphate 362.16
    diacetone alcohol 1624.36
    N,N-dimethylaniline 545.12
    acrylonitrile 2570.66
    aniline 1282.44
    1,3-propanediol 2568.45
    bromobenzene 1086.96
    dibromomethane 2623.24
    1,1,2,2-tetrachloroethane 3805.78
    2-methyl-cyclohexyl acetate 534.12
    tetrabutyl urea 447.72
    diisobutyl methanol 239.4
    2-phenylethanol 662.27
    styrene 505.1
    dioctyl adipate 578.68
    dimethyl sulfate 1115.75
    ethyl butyrate 722.92
    methyl lactate 899.45
    butyl lactate 704.07
    diethyl carbonate 458.69
    propanediol butyl ether 1151.2
    triethyl orthoformate 463.13
    p-tert-butyltoluene 150.32
    methyl 4-tert-butylbenzoate 681.41
    morpholine 4868.14
    tert-butylamine 1669.16
    n-dodecanol 192.19
    dimethoxymethane 2138.61
    ethylene carbonate 1708.97
    cyrene 796.61
    2-ethoxyethyl acetate 1068.15
    2-ethylhexyl acetate 686.53
    1,2,4-trichlorobenzene 1177.58
    4-methylpyridine 2925.69
    dibutyl ether 647.42
    2,6-dimethyl-4-heptanol 239.4
    DEF 2675.88
    dimethyl isosorbide 1193.94
    tetrachloroethylene 2292.1
    eugenol 674.57
    triacetin 1176.3
    span 80 856.54
    1,4-butanediol 946.26
    1,1-dichloroethane 2798.64
    2-methyl-1-pentanol 1319.93
    methyl formate 2308.43
    2-methyl-1-butanol 1811.71
    n-decane 43.42
    butyronitrile 2273.61
    3,7-dimethyl-1-octanol 477.22
    1-chlorooctane 261.07
    1-chlorotetradecane 86.44
    n-nonane 40.67
    undecane 30.72
    tert-butylcyclohexane 85.74
    cyclooctane 41.32
    cyclopentanol 2412.94
    tetrahydropyran 3479.81
    tert-amyl methyl ether 1142.35
    2,5,8-trioxanonane 1478.66
    1-hexene 679.97
    2-isopropoxyethanol 1348.29
    2,2,2-trifluoroethanol 1874.61
    methyl butyrate 1698.09

    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