beta-Ketoadipic acid

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  • Identifiers

    CAS number
    689-31-6

    Molecular formula
    C6H8O5

    SMILES
    C(CC(=O)O)C(=O)CC(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sour 51.53%
    Odorless 49.46%
    Caramellic 31.99%
    Buttery 29.09%
    Sweet 28.67%
    Winey 27.94%
    Fatty 26.51%
    Burnt 25.95%
    Sharp 25.26%
    Creamy 24.91%

     

    Flavor
    Odorless 68.34%
    Sour 48.66%
    Acidic 32.86%
    Very mild 31.85%
    Mild 27.02%
    Nutty 26.47%
    Caramellic 25.84%
    Yeast 24.29%
    Musty 24.19%
    Vinegar 23.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.9

    pKa est.
    5.55 (weak acid)

    Molecular weight
    160.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    353°C

    Melting point expt.

    • 124 - 126 °C

    Flash point

    • 197.67 ˚C est.

  • Synonyms

    • 3-oxohexanedioic acid
    • 3-Oxoadipic acid
    • 689-31-6
    • BETA-KETOADIPIC ACID
    • beta-Oxoadipic acid
    • 3-Ketoadipic
    • Hexanedioic acid, 3-oxo-
    • 1379JRA56F
    • NSC-18511
    • CHEBI:37440
    • DTXSID30218974
    • RefChem:504701
    • DTXCID80141465
    • 633-254-1
    • beta-ketoadipate
    • 3-Ketoadipic acid
    • 3-ketoadipate
    • 3-oxo-adipic acid
    • 3-keto-adipate
    • 3-oxo-hexanedioic acid
    • .beta.-Ketoadipic acid
    • b-oxoadipic acid
    • |A-Ketoadipic acid
    • beta-Oxoadipate
    • b-Ketoadipate
    • UNII-1379JRA56F
    • b-Oxoadipate
    • b-Ketoadipic acid
    • NSC 18511
    • starbld0045478
    • .BETA.-OXOADIPIC ACID
    • SCHEMBL218098
    • orb2943092
    • SCHEMBL16585473
    • RTGHRDFWYQHVFW-UHFFFAOYSA-N
    • AAA68931
    • NSC18511
    • LMFA01170096
    • HY-W718418
    • DB-183635
    • NS00125131
    • C00846
    • Q27117141
    • 689-31-6

  • Applications

    beta-Ketoadipic acid (CAS 689-31-6) is primarily used as an intermediate in organic synthesis; it serves as a building block for specialty polymers and resins after suitable functionalization, including potential use in polyester and polyamide routes. In industrial manufacturing, it can be employed as a chemical precursor in the synthesis of fine chemicals or as a platform for additional chemical products. In materials development, it is evaluated as a precursor for biodegradable polymer systems, and to a certain extent can function as a building block in pharmaceutical synthesis. With appropriate derivatization, beta-Ketoadipic acid may also be used in coatings and inks where functional groups enable crosslinking and improved adhesion.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 122.42
    methanol 272.42
    isopropanol 62.6
    water 104.6
    ethyl acetate 8.22
    n-propanol 62.76
    acetone 62.87
    n-butanol 40.83
    acetonitrile 18.71
    DMF 496.99
    toluene 0.64
    isobutanol 30.97
    1,4-dioxane 23.59
    methyl acetate 21.71
    THF 72.16
    2-butanone 37.9
    n-pentanol 20.83
    sec-butanol 41.59
    n-hexane 1.45
    ethylene glycol 136.38
    NMP 199.97
    cyclohexane 0.51
    DMSO 722.16
    n-butyl acetate 6.18
    n-octanol 6.83
    chloroform 2.99
    n-propyl acetate 6.83
    acetic acid 33.46
    dichloromethane 5.24
    cyclohexanone 18.71
    propylene glycol 99.14
    isopropyl acetate 4.46
    DMAc 315.34
    2-ethoxyethanol 84.25
    isopentanol 25.12
    n-heptane 0.72
    ethyl formate 34.77
    1,2-dichloroethane 6.82
    n-hexanol 11.69
    2-methoxyethanol 216.31
    isobutyl acetate 2.0
    tetrachloromethane 2.06
    n-pentyl acetate 3.54
    transcutol 47.77
    n-heptanol 5.5
    ethylbenzene 1.19
    MIBK 8.54
    2-propoxyethanol 44.3
    tert-butanol 64.85
    MTBE 14.96
    2-butoxyethanol 20.47
    propionic acid 39.09
    o-xylene 1.56
    formic acid 149.24
    diethyl ether 12.2
    m-xylene 0.76
    p-xylene 1.46
    chlorobenzene 0.74
    dimethyl carbonate 15.36
    n-octane 0.29
    formamide 207.04
    cyclopentanone 40.38
    2-pentanone 18.64
    anisole 7.16
    cyclopentyl methyl ether 11.07
    gamma-butyrolactone 44.82
    1-methoxy-2-propanol 95.92
    pyridine 9.62
    3-pentanone 14.28
    furfural 48.55
    n-dodecane 0.23
    diethylene glycol 72.71
    diisopropyl ether 2.08
    tert-amyl alcohol 45.42
    acetylacetone 13.97
    n-hexadecane 0.24
    acetophenone 9.02
    methyl propionate 17.02
    isopentyl acetate 4.48
    trichloroethylene 5.69
    n-nonanol 5.85
    cyclohexanol 11.54
    benzyl alcohol 9.35
    2-ethylhexanol 4.73
    isooctanol 3.72
    dipropyl ether 5.37
    1,2-dichlorobenzene 1.39
    ethyl lactate 13.45
    propylene carbonate 15.75
    n-methylformamide 227.47
    2-pentanol 16.17
    n-pentane 1.19
    1-propoxy-2-propanol 23.38
    1-methoxy-2-propyl acetate 9.39
    2-(2-methoxypropoxy) propanol 28.04
    mesitylene 0.76
    ε-caprolactone 18.14
    p-cymene 1.26
    epichlorohydrin 37.39
    1,1,1-trichloroethane 2.69
    2-aminoethanol 144.39
    morpholine-4-carbaldehyde 119.16
    sulfolane 107.41
    2,2,4-trimethylpentane 0.55
    2-methyltetrahydrofuran 25.28
    n-hexyl acetate 5.96
    isooctane 0.28
    2-(2-butoxyethoxy)ethanol 27.51
    sec-butyl acetate 3.04
    tert-butyl acetate 6.06
    decalin 0.42
    glycerin 163.86
    diglyme 51.34
    acrylic acid 40.55
    isopropyl myristate 2.26
    n-butyric acid 21.2
    acetyl acetate 3.38
    di(2-ethylhexyl) phthalate 4.7
    ethyl propionate 8.14
    nitromethane 75.07
    1,2-diethoxyethane 6.43
    benzonitrile 3.98
    trioctyl phosphate 3.74
    1-bromopropane 4.04
    gamma-valerolactone 63.04
    n-decanol 4.04
    triethyl phosphate 5.84
    4-methyl-2-pentanol 7.1
    propionitrile 16.02
    vinylene carbonate 13.87
    1,1,2-trichlorotrifluoroethane 50.86
    DMS 5.51
    cumene 1.31
    2-octanol 3.46
    2-hexanone 11.7
    octyl acetate 3.66
    limonene 1.95
    1,2-dimethoxyethane 113.69
    ethyl orthosilicate 4.75
    tributyl phosphate 4.33
    diacetone alcohol 24.48
    N,N-dimethylaniline 9.3
    acrylonitrile 22.41
    aniline 4.09
    1,3-propanediol 110.08
    bromobenzene 0.46
    dibromomethane 3.33
    1,1,2,2-tetrachloroethane 6.87
    2-methyl-cyclohexyl acetate 4.47
    tetrabutyl urea 9.78
    diisobutyl methanol 2.91
    2-phenylethanol 6.32
    styrene 1.0
    dioctyl adipate 4.57
    dimethyl sulfate 42.92
    ethyl butyrate 5.99
    methyl lactate 35.24
    butyl lactate 8.67
    diethyl carbonate 4.83
    propanediol butyl ether 27.08
    triethyl orthoformate 5.48
    p-tert-butyltoluene 1.25
    methyl 4-tert-butylbenzoate 11.18
    morpholine 49.47
    tert-butylamine 24.8
    n-dodecanol 2.71
    dimethoxymethane 99.15
    ethylene carbonate 10.1
    cyrene 32.36
    2-ethoxyethyl acetate 5.34
    2-ethylhexyl acetate 3.26
    1,2,4-trichlorobenzene 1.89
    4-methylpyridine 9.25
    dibutyl ether 3.78
    2,6-dimethyl-4-heptanol 2.91
    DEF 47.88
    dimethyl isosorbide 31.78
    tetrachloroethylene 5.76
    eugenol 14.23
    triacetin 6.85
    span 80 13.79
    1,4-butanediol 45.53
    1,1-dichloroethane 3.48
    2-methyl-1-pentanol 13.85
    methyl formate 127.94
    2-methyl-1-butanol 26.83
    n-decane 0.41
    butyronitrile 12.86
    3,7-dimethyl-1-octanol 4.89
    1-chlorooctane 1.41
    1-chlorotetradecane 0.56
    n-nonane 0.42
    undecane 0.3
    tert-butylcyclohexane 0.46
    cyclooctane 0.21
    cyclopentanol 24.74
    tetrahydropyran 12.13
    tert-amyl methyl ether 14.26
    2,5,8-trioxanonane 37.18
    1-hexene 3.35
    2-isopropoxyethanol 28.99
    2,2,2-trifluoroethanol 31.13
    methyl butyrate 14.5

    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