2-ketohexanoic acid sodium salt

Overview IFRA Request a quote

  • Identifiers

    CAS number
    13022-85-0

    Molecular formula
    C6H9NaO3

    SMILES
    CCCCC(=O)C(=O)[O-].[Na+]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 63.93%
    Caramellic 54.41%
    Buttery 50.38%
    Sweet 49.07%
    Fatty 45.7%
    Creamy 39.71%
    Cheesy 35.07%
    Sour 33.18%
    Milky 29.95%
    Oily 29.11%

     

    Flavor
    Fruity 39.5%
    Caramel 34.18%
    Sweet 32.47%
    Buttery 28.01%
    Oily 26.98%
    Creamy 25.51%
    Butter 24.4%
    Cheese 23.72%
    Broccoli 22.96%
    Sour 22.82%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    4.08 (weak acid)

    Molecular weight
    152.12 g/mol

    Flash point

    • 61.02 ˚C est.

  • Synonyms

    • 2-Ketohexanoic acid sodium salt
    • Hexanoic acid, 2-oxo-, sodium salt (1:1)
    • RefChem:473945
    • 624-070-2
    • 13022-85-0
    • sodium 2-oxohexanoate
    • sodium;2-oxohexanoate
    • 2-KETOHEXANOICACIDSODIUMSALT
    • 2-Oxohexanoic Acid Sodium Salt
    • Sodium 2-oxohexanoate; 2-Ketocaproic Acid Sodium Salt
    • sodium 2-oxocaproate
    • SCHEMBL2681590
    • DTXSID70635444
    • MFCD00013063
    • AKOS015909223
    • AKOS037645881
    • Hexanoic acid,2-oxo-,sodium salt(1:1)
    • AS-64472
    • DB-041953
    • CS-0297335
    • D88060
    • EN300-262043
    • 13022-85-0

  • Applications

    The chemical 2-ketohexanoic acid sodium salt (CAS 13022-85-0) is typically used as a synthesis intermediate in organic production; upon decarboxylation it can yield the aliphatic ketone 2-hexanone, which serves as a solvent and processing aid in coatings, inks, and cleaning formulations. It can also function as a fragrance/intermediate in perfumery and flavor chemistry, and as a building block in polymer/plastics processing or in routes to other beta-dicarbonyl compounds used in specialty chemicals. Applications are largely intermediate in nature and depend on downstream synthesis, and are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 841.87
    methanol 1326.79
    isopropanol 524.65
    water 4.94
    ethyl acetate 848.06
    n-propanol 527.35
    acetone 1121.64
    n-butanol 552.05
    acetonitrile 607.18
    DMF 2529.85
    toluene 157.12
    isobutanol 377.4
    1,4-dioxane 611.47
    methyl acetate 944.13
    THF 1229.28
    2-butanone 939.1
    n-pentanol 315.64
    sec-butanol 538.15
    n-hexane 16.79
    ethylene glycol 353.65
    NMP 2254.82
    cyclohexane 35.48
    DMSO 2484.05
    n-butyl acetate 450.83
    n-octanol 169.75
    chloroform 461.5
    n-propyl acetate 292.96
    acetic acid 975.11
    dichloromethane 749.5
    cyclohexanone 944.09
    propylene glycol 400.04
    isopropyl acetate 442.88
    DMAc 1606.44
    2-ethoxyethanol 583.38
    isopentanol 470.71
    n-heptane 17.1
    ethyl formate 584.16
    1,2-dichloroethane 810.64
    n-hexanol 326.3
    2-methoxyethanol 1558.06
    isobutyl acetate 131.86
    tetrachloromethane 74.27
    n-pentyl acetate 278.8
    transcutol 1633.96
    n-heptanol 154.5
    ethylbenzene 90.98
    MIBK 388.36
    2-propoxyethanol 641.83
    tert-butanol 670.13
    MTBE 436.19
    2-butoxyethanol 361.25
    propionic acid 650.52
    o-xylene 145.63
    formic acid 668.67
    diethyl ether 362.7
    m-xylene 125.46
    p-xylene 100.14
    chlorobenzene 323.66
    dimethyl carbonate 335.35
    n-octane 10.37
    formamide 1238.93
    cyclopentanone 1214.32
    2-pentanone 756.28
    anisole 270.58
    cyclopentyl methyl ether 477.28
    gamma-butyrolactone 1548.26
    1-methoxy-2-propanol 1095.97
    pyridine 704.09
    3-pentanone 477.32
    furfural 1411.47
    n-dodecane 10.67
    diethylene glycol 672.55
    diisopropyl ether 111.39
    tert-amyl alcohol 659.26
    acetylacetone 939.8
    n-hexadecane 11.95
    acetophenone 347.39
    methyl propionate 746.73
    isopentyl acetate 396.34
    trichloroethylene 1382.13
    n-nonanol 146.77
    cyclohexanol 395.43
    benzyl alcohol 324.22
    2-ethylhexanol 190.16
    isooctanol 121.64
    dipropyl ether 131.15
    1,2-dichlorobenzene 347.26
    ethyl lactate 201.41
    propylene carbonate 793.82
    n-methylformamide 1295.15
    2-pentanol 371.92
    n-pentane 26.48
    1-propoxy-2-propanol 456.53
    1-methoxy-2-propyl acetate 525.76
    2-(2-methoxypropoxy) propanol 366.59
    mesitylene 86.01
    ε-caprolactone 906.74
    p-cymene 80.59
    epichlorohydrin 1656.59
    1,1,1-trichloroethane 453.12
    2-aminoethanol 521.55
    morpholine-4-carbaldehyde 1394.38
    sulfolane 2014.15
    2,2,4-trimethylpentane 23.32
    2-methyltetrahydrofuran 903.12
    n-hexyl acetate 404.94
    isooctane 16.26
    2-(2-butoxyethoxy)ethanol 572.54
    sec-butyl acetate 216.38
    tert-butyl acetate 494.81
    decalin 25.51
    glycerin 490.33
    diglyme 911.83
    acrylic acid 667.44
    isopropyl myristate 124.16
    n-butyric acid 824.3
    acetyl acetate 482.59
    di(2-ethylhexyl) phthalate 149.95
    ethyl propionate 321.51
    nitromethane 1983.77
    1,2-diethoxyethane 394.01
    benzonitrile 374.81
    trioctyl phosphate 113.88
    1-bromopropane 318.63
    gamma-valerolactone 1533.21
    n-decanol 111.11
    triethyl phosphate 122.68
    4-methyl-2-pentanol 194.88
    propionitrile 415.62
    vinylene carbonate 657.71
    1,1,2-trichlorotrifluoroethane 907.67
    DMS 406.18
    cumene 72.89
    2-octanol 120.27
    2-hexanone 298.46
    octyl acetate 188.55
    limonene 136.94
    1,2-dimethoxyethane 725.65
    ethyl orthosilicate 105.98
    tributyl phosphate 140.74
    diacetone alcohol 848.19
    N,N-dimethylaniline 181.7
    acrylonitrile 695.63
    aniline 296.86
    1,3-propanediol 758.07
    bromobenzene 286.63
    dibromomethane 438.51
    1,1,2,2-tetrachloroethane 939.41
    2-methyl-cyclohexyl acetate 184.65
    tetrabutyl urea 200.44
    diisobutyl methanol 126.16
    2-phenylethanol 311.24
    styrene 112.42
    dioctyl adipate 193.19
    dimethyl sulfate 614.1
    ethyl butyrate 254.1
    methyl lactate 473.52
    butyl lactate 252.71
    diethyl carbonate 169.28
    propanediol butyl ether 428.32
    triethyl orthoformate 141.87
    p-tert-butyltoluene 80.68
    methyl 4-tert-butylbenzoate 298.64
    morpholine 904.6
    tert-butylamine 297.1
    n-dodecanol 83.66
    dimethoxymethane 869.29
    ethylene carbonate 481.93
    cyrene 378.31
    2-ethoxyethyl acetate 464.78
    2-ethylhexyl acetate 269.35
    1,2,4-trichlorobenzene 414.64
    4-methylpyridine 701.02
    dibutyl ether 148.37
    2,6-dimethyl-4-heptanol 126.16
    DEF 1070.23
    dimethyl isosorbide 615.25
    tetrachloroethylene 554.34
    eugenol 297.46
    triacetin 327.36
    span 80 316.98
    1,4-butanediol 268.98
    1,1-dichloroethane 536.5
    2-methyl-1-pentanol 321.85
    methyl formate 915.82
    2-methyl-1-butanol 432.99
    n-decane 15.05
    butyronitrile 429.81
    3,7-dimethyl-1-octanol 187.59
    1-chlorooctane 83.59
    1-chlorotetradecane 36.4
    n-nonane 14.04
    undecane 12.69
    tert-butylcyclohexane 21.81
    cyclooctane 13.54
    cyclopentanol 496.5
    tetrahydropyran 507.21
    tert-amyl methyl ether 399.76
    2,5,8-trioxanonane 618.05
    1-hexene 74.3
    2-isopropoxyethanol 354.63
    2,2,2-trifluoroethanol 366.95
    methyl butyrate 446.22

    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