Hexanoic acid, 4-hydroxy-5-oxo-, ethyl ester

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  • Identifiers

    CAS number
    105469-26-9

    Molecular formula
    C8H14O4

    SMILES
    CCOC(=O)CCC(C(=O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Caramellic 70.81%
    Sweet 63.46%
    Fruity 61.75%
    Buttery 57.34%
    Creamy 44.7%
    Winey 37.2%
    Milky 33.88%
    Fatty 32.49%
    Nutty 32.36%
    Burnt 28.84%

     

    Flavor
    Fruity 62.46%
    Creamy 43.0%
    Buttery 40.08%
    Sweet 35.37%
    Odorless 34.15%
    Butter 30.75%
    Fatty 28.19%
    Mild 27.83%
    Grape 27.73%
    Cheese 26.46%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    7.87 (neutral)

    Molecular weight
    174.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    249°C

    Flash point

    • 113.45 ˚C est.

  • Synonyms

    • Hexanoic acid, 4-hydroxy-5-oxo-, ethyl ester
    • 105469-26-9
    • DTXSID70450811
    • RefChem:347697
    • DTXCID20401631
    • ETHYL 4-HYDROXY-5-OXOHEXANOATE
    • SCHEMBL28869250
    • 105469-26-9

  • Applications

    Hexanoic acid, 4-hydroxy-5-oxo-, ethyl ester (CAS 105469-26-9) is mainly used as an organic intermediate in chemical synthesis. It serves as a building block for beta-keto ester derivatives and related heterocycles in pharmaceutical and agrochemical research, enabling diversification to bioactive compounds. It is also evaluated as a precursor in fragrance chemistry and flavor compound synthesis due to its hydroxy and ketone functionalities that can be elaborated into aroma molecules. In the materials sector, it can function as a specialty starting material for polymer additives or related derivatives, and it is commonly employed where controlled ester functionality and carbonyl groups are desirable in multi-step synthetic routes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 428.03
    methanol 910.22
    isopropanol 335.7
    water 121.14
    ethyl acetate 187.79
    n-propanol 271.99
    acetone 628.16
    n-butanol 214.07
    acetonitrile 383.58
    DMF 2629.1
    toluene 40.96
    isobutanol 216.34
    1,4-dioxane 482.81
    methyl acetate 259.74
    THF 588.37
    2-butanone 285.21
    n-pentanol 153.5
    sec-butanol 244.86
    n-hexane 8.86
    ethylene glycol 272.15
    NMP 1740.32
    cyclohexane 9.11
    DMSO 2497.09
    n-butyl acetate 85.33
    n-octanol 46.24
    chloroform 177.1
    n-propyl acetate 109.37
    acetic acid 1382.1
    dichloromethane 272.78
    cyclohexanone 413.01
    propylene glycol 240.4
    isopropyl acetate 110.18
    DMAc 1887.79
    2-ethoxyethanol 508.16
    isopentanol 204.45
    n-heptane 3.51
    ethyl formate 247.29
    1,2-dichloroethane 215.32
    n-hexanol 70.79
    2-methoxyethanol 854.21
    isobutyl acetate 63.31
    tetrachloromethane 28.6
    n-pentyl acetate 56.61
    transcutol 1060.39
    n-heptanol 35.21
    ethylbenzene 38.54
    MIBK 118.82
    2-propoxyethanol 221.13
    tert-butanol 521.66
    MTBE 239.95
    2-butoxyethanol 108.1
    propionic acid 453.16
    o-xylene 59.66
    formic acid 1364.03
    diethyl ether 121.78
    m-xylene 43.03
    p-xylene 57.82
    chlorobenzene 82.97
    dimethyl carbonate 155.92
    n-octane 2.23
    formamide 1787.81
    cyclopentanone 620.14
    2-pentanone 191.9
    anisole 171.85
    cyclopentyl methyl ether 206.09
    gamma-butyrolactone 901.07
    1-methoxy-2-propanol 450.9
    pyridine 282.87
    3-pentanone 141.17
    furfural 927.72
    n-dodecane 2.43
    diethylene glycol 307.06
    diisopropyl ether 32.83
    tert-amyl alcohol 393.43
    acetylacetone 340.17
    n-hexadecane 2.72
    acetophenone 201.07
    methyl propionate 204.38
    isopentyl acetate 89.03
    trichloroethylene 387.49
    n-nonanol 40.63
    cyclohexanol 181.93
    benzyl alcohol 181.81
    2-ethylhexanol 42.61
    isooctanol 31.94
    dipropyl ether 37.16
    1,2-dichlorobenzene 106.61
    ethyl lactate 97.27
    propylene carbonate 352.56
    n-methylformamide 1044.54
    2-pentanol 120.96
    n-pentane 7.15
    1-propoxy-2-propanol 126.13
    1-methoxy-2-propyl acetate 129.19
    2-(2-methoxypropoxy) propanol 197.47
    mesitylene 28.5
    ε-caprolactone 398.84
    p-cymene 21.37
    epichlorohydrin 661.95
    1,1,1-trichloroethane 113.1
    2-aminoethanol 416.26
    morpholine-4-carbaldehyde 1296.26
    sulfolane 1300.8
    2,2,4-trimethylpentane 8.32
    2-methyltetrahydrofuran 373.16
    n-hexyl acetate 98.48
    isooctane 4.07
    2-(2-butoxyethoxy)ethanol 245.48
    sec-butyl acetate 69.96
    tert-butyl acetate 153.66
    decalin 9.04
    glycerin 460.44
    diglyme 486.46
    acrylic acid 517.89
    isopropyl myristate 36.78
    n-butyric acid 363.97
    acetyl acetate 188.44
    di(2-ethylhexyl) phthalate 57.11
    ethyl propionate 100.82
    nitromethane 1999.68
    1,2-diethoxyethane 151.94
    benzonitrile 173.82
    trioctyl phosphate 34.32
    1-bromopropane 68.65
    gamma-valerolactone 1007.32
    n-decanol 29.58
    triethyl phosphate 60.14
    4-methyl-2-pentanol 70.09
    propionitrile 186.47
    vinylene carbonate 362.04
    1,1,2-trichlorotrifluoroethane 597.96
    DMS 135.92
    cumene 31.99
    2-octanol 26.53
    2-hexanone 125.81
    octyl acetate 46.94
    limonene 32.04
    1,2-dimethoxyethane 685.67
    ethyl orthosilicate 54.21
    tributyl phosphate 53.7
    diacetone alcohol 257.8
    N,N-dimethylaniline 141.55
    acrylonitrile 307.61
    aniline 155.66
    1,3-propanediol 432.5
    bromobenzene 61.79
    dibromomethane 126.71
    1,1,2,2-tetrachloroethane 285.58
    2-methyl-cyclohexyl acetate 77.21
    tetrabutyl urea 81.02
    diisobutyl methanol 29.08
    2-phenylethanol 87.89
    styrene 50.66
    dioctyl adipate 77.29
    dimethyl sulfate 440.85
    ethyl butyrate 69.58
    methyl lactate 190.87
    butyl lactate 78.15
    diethyl carbonate 63.46
    propanediol butyl ether 169.2
    triethyl orthoformate 60.6
    p-tert-butyltoluene 20.01
    methyl 4-tert-butylbenzoate 134.61
    morpholine 664.24
    tert-butylamine 234.73
    n-dodecanol 22.38
    dimethoxymethane 527.68
    ethylene carbonate 259.87
    cyrene 262.29
    2-ethoxyethyl acetate 120.93
    2-ethylhexyl acetate 64.21
    1,2,4-trichlorobenzene 145.01
    4-methylpyridine 327.16
    dibutyl ether 48.79
    2,6-dimethyl-4-heptanol 29.08
    DEF 441.57
    dimethyl isosorbide 312.57
    tetrachloroethylene 192.25
    eugenol 138.39
    triacetin 166.2
    span 80 133.6
    1,4-butanediol 201.66
    1,1-dichloroethane 126.74
    2-methyl-1-pentanol 153.5
    methyl formate 693.49
    2-methyl-1-butanol 194.68
    n-decane 3.87
    butyronitrile 168.7
    3,7-dimethyl-1-octanol 52.23
    1-chlorooctane 19.85
    1-chlorotetradecane 8.69
    n-nonane 3.44
    undecane 2.97
    tert-butylcyclohexane 8.34
    cyclooctane 3.6
    cyclopentanol 261.24
    tetrahydropyran 238.03
    tert-amyl methyl ether 185.41
    2,5,8-trioxanonane 357.16
    1-hexene 31.75
    2-isopropoxyethanol 252.93
    2,2,2-trifluoroethanol 523.51
    methyl butyrate 170.1

    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