2-Oxosuberate

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  • Identifiers

    CAS number
    96406-05-2

    Molecular formula
    C8H12O5

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 42.95%
    Sour 39.58%
    Buttery 38.15%
    Caramellic 33.47%
    Fatty 32.05%
    Creamy 29.67%
    Milky 28.76%
    Sweet 27.2%
    Savory 26.1%
    Dairy 23.5%

     

    Flavor
    Odorless 52.4%
    Sour 42.3%
    Very mild 28.88%
    Acidic 26.73%
    Fruity 25.17%
    Cheese 24.59%
    Mild 24.32%
    Musty 23.87%
    Caramel 23.07%
    Yeast 22.19%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    5.64 (weak acid)

    Molecular weight
    188.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    349°C

    Flash point

    • 170.23 ˚C est.

  • Synonyms

    • 2-Oxosuberate
    • 2-Oxooctanedionic acid
    • RefChem:1064060
    • 2-Ketosuberate
    • 2-oxooctanedioic acid
    • alpha-Ketosuberic acid
    • 96406-05-2
    • Octanedioic acid, 2-oxo-
    • 2-oxidanylideneoctanedioic acid
    • SCHEMBL2993356
    • CHEBI:80587
    • DTXSID50914527
    • alpha-Ketosuberic acid, >=97.0% (HPLC)
    • Q27149629
    • YQX
    • 96406-05-2

  • Applications

    2-Oxosuberate is primarily used as an industrial intermediate in organic synthesis, serving as a building block for alpha-keto derivatives and related functionalized compounds. It is commonly evaluated for use in the formulation of aliphatic polyesters and specialty polymers, where it acts as a diacid-derived precursor. In coatings and adhesives, it can function as a reactive diacid component for crosslinking. It may also find application in pharmaceutical and fine chemical synthesis as a versatile intermediate for downstream transformations. It may be used as a chelating agent in catalyst systems or as a starting material for surfactant or lubricant additive development, subject to formulation constraints and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 209.0
    methanol 443.21
    isopropanol 105.69
    water 9.1
    ethyl acetate 43.44
    n-propanol 102.23
    acetone 79.63
    n-butanol 87.51
    acetonitrile 9.13
    DMF 621.71
    toluene 4.68
    isobutanol 57.68
    1,4-dioxane 55.2
    methyl acetate 29.54
    THF 165.22
    2-butanone 47.24
    n-pentanol 53.84
    sec-butanol 66.56
    n-hexane 0.86
    ethylene glycol 180.61
    NMP 462.19
    cyclohexane 0.74
    DMSO 963.68
    n-butyl acetate 23.33
    n-octanol 14.51
    chloroform 1.83
    n-propyl acetate 16.25
    acetic acid 138.18
    dichloromethane 3.52
    cyclohexanone 68.32
    propylene glycol 168.11
    isopropyl acetate 29.66
    DMAc 442.55
    2-ethoxyethanol 250.4
    isopentanol 76.71
    n-heptane 0.8
    ethyl formate 30.47
    1,2-dichloroethane 8.17
    n-hexanol 43.05
    2-methoxyethanol 627.94
    isobutyl acetate 6.3
    tetrachloromethane 0.6
    n-pentyl acetate 15.18
    transcutol 305.42
    n-heptanol 20.75
    ethylbenzene 4.53
    MIBK 38.49
    2-propoxyethanol 156.45
    tert-butanol 172.23
    MTBE 27.16
    2-butoxyethanol 78.16
    propionic acid 76.27
    o-xylene 8.36
    formic acid 250.07
    diethyl ether 15.25
    m-xylene 7.66
    p-xylene 4.81
    chlorobenzene 2.55
    dimethyl carbonate 24.02
    n-octane 0.48
    formamide 394.29
    cyclopentanone 117.12
    2-pentanone 58.67
    anisole 15.9
    cyclopentyl methyl ether 50.61
    gamma-butyrolactone 165.9
    1-methoxy-2-propanol 362.65
    pyridine 21.79
    3-pentanone 26.19
    furfural 101.65
    n-dodecane 0.47
    diethylene glycol 216.03
    diisopropyl ether 7.43
    tert-amyl alcohol 118.96
    acetylacetone 77.55
    n-hexadecane 0.51
    acetophenone 24.72
    methyl propionate 52.27
    isopentyl acetate 23.33
    trichloroethylene 9.76
    n-nonanol 14.18
    cyclohexanol 48.33
    benzyl alcohol 33.07
    2-ethylhexanol 16.44
    isooctanol 16.02
    dipropyl ether 10.4
    1,2-dichlorobenzene 4.01
    ethyl lactate 27.26
    propylene carbonate 49.61
    n-methylformamide 250.38
    2-pentanol 51.94
    n-pentane 0.82
    1-propoxy-2-propanol 84.76
    1-methoxy-2-propyl acetate 50.36
    2-(2-methoxypropoxy) propanol 76.51
    mesitylene 6.02
    ε-caprolactone 81.87
    p-cymene 4.64
    epichlorohydrin 97.49
    1,1,1-trichloroethane 2.33
    2-aminoethanol 277.89
    morpholine-4-carbaldehyde 268.75
    sulfolane 334.53
    2,2,4-trimethylpentane 0.9
    2-methyltetrahydrofuran 76.67
    n-hexyl acetate 22.85
    isooctane 0.79
    2-(2-butoxyethoxy)ethanol 128.42
    sec-butyl acetate 12.14
    tert-butyl acetate 44.48
    decalin 1.01
    glycerin 270.17
    diglyme 173.82
    acrylic acid 71.45
    isopropyl myristate 8.6
    n-butyric acid 92.89
    acetyl acetate 17.49
    di(2-ethylhexyl) phthalate 15.25
    ethyl propionate 18.12
    nitromethane 162.58
    1,2-diethoxyethane 35.32
    benzonitrile 10.98
    trioctyl phosphate 11.76
    1-bromopropane 2.9
    gamma-valerolactone 224.49
    n-decanol 11.24
    triethyl phosphate 9.99
    4-methyl-2-pentanol 29.8
    propionitrile 9.96
    vinylene carbonate 29.92
    1,1,2-trichlorotrifluoroethane 93.28
    DMS 21.42
    cumene 4.65
    2-octanol 11.31
    2-hexanone 21.26
    octyl acetate 13.26
    limonene 6.44
    1,2-dimethoxyethane 153.17
    ethyl orthosilicate 9.33
    tributyl phosphate 11.64
    diacetone alcohol 156.47
    N,N-dimethylaniline 19.82
    acrylonitrile 20.63
    aniline 16.33
    1,3-propanediol 330.99
    bromobenzene 1.85
    dibromomethane 2.28
    1,1,2,2-tetrachloroethane 11.14
    2-methyl-cyclohexyl acetate 16.27
    tetrabutyl urea 22.98
    diisobutyl methanol 12.09
    2-phenylethanol 29.53
    styrene 3.93
    dioctyl adipate 16.81
    dimethyl sulfate 69.99
    ethyl butyrate 14.28
    methyl lactate 80.71
    butyl lactate 29.33
    diethyl carbonate 7.73
    propanediol butyl ether 87.41
    triethyl orthoformate 11.81
    p-tert-butyltoluene 4.97
    methyl 4-tert-butylbenzoate 36.68
    morpholine 126.71
    tert-butylamine 41.91
    n-dodecanol 8.33
    dimethoxymethane 169.82
    ethylene carbonate 24.71
    cyrene 86.36
    2-ethoxyethyl acetate 31.69
    2-ethylhexyl acetate 13.86
    1,2,4-trichlorobenzene 6.39
    4-methylpyridine 23.88
    dibutyl ether 7.34
    2,6-dimethyl-4-heptanol 12.09
    DEF 119.31
    dimethyl isosorbide 105.65
    tetrachloroethylene 7.76
    eugenol 40.35
    triacetin 27.57
    span 80 61.66
    1,4-butanediol 113.26
    1,1-dichloroethane 2.76
    2-methyl-1-pentanol 45.55
    methyl formate 109.74
    2-methyl-1-butanol 62.91
    n-decane 0.66
    butyronitrile 12.34
    3,7-dimethyl-1-octanol 15.83
    1-chlorooctane 2.83
    1-chlorotetradecane 1.49
    n-nonane 0.58
    undecane 0.55
    tert-butylcyclohexane 1.0
    cyclooctane 0.63
    cyclopentanol 75.35
    tetrahydropyran 23.97
    tert-amyl methyl ether 31.02
    2,5,8-trioxanonane 138.7
    1-hexene 3.42
    2-isopropoxyethanol 104.39
    2,2,2-trifluoroethanol 43.41
    methyl butyrate 27.5

    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