2-Oxohexanoic Acid

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  • Identifiers

    CAS number
    2492-75-3

    Molecular formula
    C6H10O3

    SMILES
    CCCCC(=O)C(=O)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 76.19%
    Caramellic 64.74%
    Buttery 54.0%
    Cheesy 53.67%
    Fatty 52.01%
    Sour 46.97%
    Creamy 44.95%
    Sweet 44.22%
    Dairy 36.77%
    Milky 35.83%

     

    Flavor
    Caramel 40.64%
    Fruity 35.25%
    Sour 35.07%
    Sweet 34.69%
    Cheese 33.43%
    Buttery 30.97%
    Butter 29.08%
    Acidic 28.03%
    Creamy 27.83%
    Oily 27.4%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    6.21 (neutral)

    Molecular weight
    130.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    208°C

    Flash point

    • 111.19 ˚C est.

  • Synonyms

    • 2-Oxohexanoic acid
    • 2492-75-3
    • alpha-Ketocaproic acid
    • CHEBI:17308
    • DTXSID70179631
    • RefChem:477788
    • DTXCID30102122
    • 827-761-9
    • Hexanoic acid, 2-oxo-
    • 2-ketocaproic acid
    • 2-ketohexanoic acid
    • 2-keto-n-caproic acid
    • 2-oxo-hexanoic acid
    • MFCD18827393
    • alpha-ketocaproate
    • 2-oxo-hexanoate
    • 2-Oxohexanoicacid
    • 2-keto-n-caproate
    • 7N5
    • alpha-ketohexanoic acid
    • 2-oxo-n-hexanoic acid
    • 2-oxo C6:0
    • SCHEMBL60653
    • 2-oxo 6:0
    • SCHEMBL9228695
    • CHEMBL3247426
    • SCHEMBL28854227
    • CAA49275
    • LMFA01060007
    • AKOS006221009
    • BS-48482
    • CS-0069654
    • NS00126670
    • C00902
    • E74594
    • EN300-120421
    • F615045
    • Q27102314
    • 2492-75-3

  • Applications

    2-Oxohexanoic Acid (CAS 2492-75-3) is a versatile intermediate used in pharmaceutical and fine-chemical synthesis; it serves as a building block for α-keto acid derivatives and related β-dicarbonyl compounds in organic synthesis. It is commonly employed as an intermediate in the preparation of active pharmaceutical ingredients and other complex molecules, and may also function as a precursor in agrochemical development. In research and development, it enables enzymatic and chemical transformations to access functionalized intermediates for further synthesis in specialty materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 248.91
    methanol 339.3
    isopropanol 165.92
    water 5.65
    ethyl acetate 75.18
    n-propanol 153.95
    acetone 125.91
    n-butanol 155.46
    acetonitrile 48.75
    DMF 591.27
    toluene 10.09
    isobutanol 105.45
    1,4-dioxane 104.69
    methyl acetate 79.73
    THF 160.51
    2-butanone 98.6
    n-pentanol 89.63
    sec-butanol 141.35
    n-hexane 2.53
    ethylene glycol 145.65
    NMP 516.65
    cyclohexane 4.14
    DMSO 664.21
    n-butyl acetate 75.55
    n-octanol 56.24
    chloroform 46.94
    n-propyl acetate 33.43
    acetic acid 198.67
    dichloromethane 81.8
    cyclohexanone 144.44
    propylene glycol 164.39
    isopropyl acetate 46.45
    DMAc 391.76
    2-ethoxyethanol 167.61
    isopentanol 126.37
    n-heptane 3.7
    ethyl formate 85.95
    1,2-dichloroethane 81.99
    n-hexanol 102.97
    2-methoxyethanol 374.86
    isobutyl acetate 20.44
    tetrachloromethane 8.04
    n-pentyl acetate 50.62
    transcutol 351.85
    n-heptanol 63.21
    ethylbenzene 12.08
    MIBK 50.18
    2-propoxyethanol 178.67
    tert-butanol 193.67
    MTBE 63.91
    2-butoxyethanol 126.76
    propionic acid 139.91
    o-xylene 19.83
    formic acid 170.86
    diethyl ether 32.84
    m-xylene 15.84
    p-xylene 14.7
    chlorobenzene 29.23
    dimethyl carbonate 39.64
    n-octane 2.39
    formamide 248.58
    cyclopentanone 164.85
    2-pentanone 77.35
    anisole 36.07
    cyclopentyl methyl ether 52.1
    gamma-butyrolactone 222.48
    1-methoxy-2-propanol 263.07
    pyridine 70.92
    3-pentanone 45.43
    furfural 228.05
    n-dodecane 2.93
    diethylene glycol 199.19
    diisopropyl ether 13.83
    tert-amyl alcohol 188.11
    acetylacetone 101.81
    n-hexadecane 3.17
    acetophenone 57.4
    methyl propionate 81.39
    isopentyl acetate 78.98
    trichloroethylene 132.26
    n-nonanol 48.88
    cyclohexanol 89.66
    benzyl alcohol 66.96
    2-ethylhexanol 58.57
    isooctanol 49.76
    dipropyl ether 21.83
    1,2-dichlorobenzene 44.19
    ethyl lactate 47.5
    propylene carbonate 135.05
    n-methylformamide 261.48
    2-pentanol 83.26
    n-pentane 3.03
    1-propoxy-2-propanol 132.68
    1-methoxy-2-propyl acetate 94.76
    2-(2-methoxypropoxy) propanol 119.31
    mesitylene 14.31
    ε-caprolactone 152.52
    p-cymene 20.51
    epichlorohydrin 200.96
    1,1,1-trichloroethane 34.3
    2-aminoethanol 217.73
    morpholine-4-carbaldehyde 306.19
    sulfolane 410.93
    2,2,4-trimethylpentane 4.42
    2-methyltetrahydrofuran 102.56
    n-hexyl acetate 71.69
    isooctane 3.41
    2-(2-butoxyethoxy)ethanol 172.72
    sec-butyl acetate 26.06
    tert-butyl acetate 62.09
    decalin 5.11
    glycerin 208.19
    diglyme 238.07
    acrylic acid 143.03
    isopropyl myristate 28.04
    n-butyric acid 156.66
    acetyl acetate 47.26
    di(2-ethylhexyl) phthalate 48.02
    ethyl propionate 35.06
    nitromethane 239.0
    1,2-diethoxyethane 62.64
    benzonitrile 54.51
    trioctyl phosphate 37.59
    1-bromopropane 28.92
    gamma-valerolactone 272.12
    n-decanol 37.93
    triethyl phosphate 31.34
    4-methyl-2-pentanol 49.28
    propionitrile 44.17
    vinylene carbonate 116.29
    1,1,2-trichlorotrifluoroethane 191.13
    DMS 60.09
    cumene 14.52
    2-octanol 40.01
    2-hexanone 36.43
    octyl acetate 42.37
    limonene 31.26
    1,2-dimethoxyethane 137.1
    ethyl orthosilicate 28.07
    tributyl phosphate 38.73
    diacetone alcohol 155.32
    N,N-dimethylaniline 40.62
    acrylonitrile 79.72
    aniline 38.82
    1,3-propanediol 262.6
    bromobenzene 23.46
    dibromomethane 46.61
    1,1,2,2-tetrachloroethane 119.24
    2-methyl-cyclohexyl acetate 51.12
    tetrabutyl urea 60.91
    diisobutyl methanol 39.56
    2-phenylethanol 74.41
    styrene 11.94
    dioctyl adipate 49.91
    dimethyl sulfate 97.09
    ethyl butyrate 42.7
    methyl lactate 100.61
    butyl lactate 68.64
    diethyl carbonate 31.43
    propanediol butyl ether 152.23
    triethyl orthoformate 33.19
    p-tert-butyltoluene 21.28
    methyl 4-tert-butylbenzoate 89.85
    morpholine 159.04
    tert-butylamine 82.57
    n-dodecanol 29.73
    dimethoxymethane 143.99
    ethylene carbonate 83.19
    cyrene 123.92
    2-ethoxyethyl acetate 72.61
    2-ethylhexyl acetate 52.3
    1,2,4-trichlorobenzene 60.33
    4-methylpyridine 65.35
    dibutyl ether 24.48
    2,6-dimethyl-4-heptanol 39.56
    DEF 155.8
    dimethyl isosorbide 166.06
    tetrachloroethylene 70.34
    eugenol 94.37
    triacetin 68.25
    span 80 119.02
    1,4-butanediol 110.24
    1,1-dichloroethane 41.43
    2-methyl-1-pentanol 90.65
    methyl formate 150.12
    2-methyl-1-butanol 118.83
    n-decane 3.57
    butyronitrile 51.82
    3,7-dimethyl-1-octanol 56.06
    1-chlorooctane 17.21
    1-chlorotetradecane 9.16
    n-nonane 3.14
    undecane 3.2
    tert-butylcyclohexane 4.93
    cyclooctane 1.91
    cyclopentanol 113.41
    tetrahydropyran 62.08
    tert-amyl methyl ether 62.8
    2,5,8-trioxanonane 195.87
    1-hexene 9.34
    2-isopropoxyethanol 92.32
    2,2,2-trifluoroethanol 76.12
    methyl butyrate 54.88

    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