Diethyl trioxopimelate

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  • Identifiers

    CAS number
    68854-18-2

    Molecular formula
    C11H14O7

    SMILES
    CCOC(=O)C(=O)CC(=O)CC(=O)C(=O)OCC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 78.85%
    Caramellic 72.16%
    Sweet 62.03%
    Winey 54.51%
    Burnt 38.71%
    Buttery 36.62%
    Herbal 36.4%
    Creamy 32.82%
    Floral 32.44%
    Rummy 31.1%

     

    Flavor
    Fruity 41.06%
    Odorless 30.3%
    Very mild 28.89%
    Buttery 26.97%
    Creamy 26.86%
    Mild 26.41%
    Caramellic 21.99%
    Bitter 21.62%
    Cooked 20.8%
    Toffee 20.77%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    4.55 (weak acid)

    Molecular weight
    258.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    329°C

    Flash point

    • 160.24 ˚C est.

  • Synonyms

    • diethyl 2,4,6-trioxoheptanedioate
    • 68854-18-2
    • DIETHYL TRIOXOPIMELATE
    • T.P.E.
    • NSC-229347
    • NSC-74759
    • UNII-0V98KE489V
    • 0V98KE489V
    • Heptanedioic acid, 2,4,6-trioxo-, diethyl ester
    • Heptanedioic acid, 2,4,6-trioxo-, 1,7-diethyl ester
    • DTXSID80218949
    • RefChem:133453
    • DTXCID80141440
    • DIETHYL TRIOXOPIMELATE [INCI]
    • 691-748-2
    • Diethyl2,4,6-trioxoheptanedioate
    • 2,4,6-trioxo-heptanedioic acid diethyl ester
    • NCIOpen2_004122
    • SCHEMBL17817681
    • MFCD00521083
    • NSC229347
    • NS00123665
    • F19692
    • Q27231145
    • 68854-18-2

  • Applications

    Diethyl trioxopimelate (CAS 68854-18-2) is typically used as an intermediate in organic synthesis, serving as a building block for the preparation of more complex specialty chemicals. It may function as a precursor for pharmaceutical- or agrochemical-related intermediates, as well as a reactive component in polymer and coating formulations. The ester and ketone functionalities enable its use as a crosslinking or curing agent in various polymer systems and potentially as a ligand or precursor in metal-catalyzed processes relevant to electronics or advanced materials. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.76
    methanol 15.38
    isopropanol 9.62
    water 0.24
    ethyl acetate 39.89
    n-propanol 7.94
    acetone 94.59
    n-butanol 7.49
    acetonitrile 48.47
    DMF 173.12
    toluene 23.1
    isobutanol 6.86
    1,4-dioxane 82.33
    methyl acetate 65.97
    THF 103.85
    2-butanone 57.04
    n-pentanol 10.12
    sec-butanol 10.21
    n-hexane 2.32
    ethylene glycol 3.62
    NMP 261.24
    cyclohexane 2.95
    DMSO 346.24
    n-butyl acetate 27.25
    n-octanol 6.28
    chloroform 78.88
    n-propyl acetate 29.31
    acetic acid 37.35
    dichloromethane 118.28
    cyclohexanone 84.87
    propylene glycol 3.28
    isopropyl acetate 22.65
    DMAc 296.15
    2-ethoxyethanol 37.47
    isopentanol 8.34
    n-heptane 1.21
    ethyl formate 34.57
    1,2-dichloroethane 94.74
    n-hexanol 7.57
    2-methoxyethanol 43.41
    isobutyl acetate 13.13
    tetrachloromethane 7.72
    n-pentyl acetate 16.18
    transcutol 55.1
    n-heptanol 4.75
    ethylbenzene 18.48
    MIBK 21.1
    2-propoxyethanol 28.87
    tert-butanol 19.45
    MTBE 23.33
    2-butoxyethanol 15.14
    propionic acid 20.04
    o-xylene 22.75
    formic acid 20.26
    diethyl ether 22.65
    m-xylene 13.24
    p-xylene 26.18
    chlorobenzene 38.44
    dimethyl carbonate 30.11
    n-octane 1.07
    formamide 46.12
    cyclopentanone 107.91
    2-pentanone 35.9
    anisole 38.14
    cyclopentyl methyl ether 33.22
    gamma-butyrolactone 145.63
    1-methoxy-2-propanol 26.95
    pyridine 82.52
    3-pentanone 41.58
    furfural 149.43
    n-dodecane 1.01
    diethylene glycol 25.64
    diisopropyl ether 6.09
    tert-amyl alcohol 18.84
    acetylacetone 68.4
    n-hexadecane 1.18
    acetophenone 54.91
    methyl propionate 42.69
    isopentyl acetate 22.19
    trichloroethylene 148.16
    n-nonanol 6.59
    cyclohexanol 14.67
    benzyl alcohol 29.64
    2-ethylhexanol 6.96
    isooctanol 4.38
    dipropyl ether 12.56
    1,2-dichlorobenzene 41.59
    ethyl lactate 18.33
    propylene carbonate 61.64
    n-methylformamide 53.1
    2-pentanol 6.01
    n-pentane 1.3
    1-propoxy-2-propanol 18.84
    1-methoxy-2-propyl acetate 31.6
    2-(2-methoxypropoxy) propanol 31.82
    mesitylene 8.65
    ε-caprolactone 71.8
    p-cymene 9.1
    epichlorohydrin 139.04
    1,1,1-trichloroethane 51.08
    2-aminoethanol 5.71
    morpholine-4-carbaldehyde 147.78
    sulfolane 236.94
    2,2,4-trimethylpentane 1.32
    2-methyltetrahydrofuran 63.02
    n-hexyl acetate 21.42
    isooctane 0.56
    2-(2-butoxyethoxy)ethanol 27.28
    sec-butyl acetate 17.61
    tert-butyl acetate 28.18
    decalin 3.35
    glycerin 9.49
    diglyme 66.12
    acrylic acid 24.92
    isopropyl myristate 10.06
    n-butyric acid 20.1
    acetyl acetate 32.15
    di(2-ethylhexyl) phthalate 14.19
    ethyl propionate 32.28
    nitromethane 138.94
    1,2-diethoxyethane 30.89
    benzonitrile 42.68
    trioctyl phosphate 8.5
    1-bromopropane 29.66
    gamma-valerolactone 144.11
    n-decanol 5.37
    triethyl phosphate 23.32
    4-methyl-2-pentanol 4.81
    propionitrile 26.47
    vinylene carbonate 58.35
    1,1,2-trichlorotrifluoroethane 82.4
    DMS 35.03
    cumene 11.64
    2-octanol 4.43
    2-hexanone 32.96
    octyl acetate 12.95
    limonene 12.07
    1,2-dimethoxyethane 107.92
    ethyl orthosilicate 19.39
    tributyl phosphate 12.25
    diacetone alcohol 32.27
    N,N-dimethylaniline 33.7
    acrylonitrile 44.42
    aniline 25.81
    1,3-propanediol 10.27
    bromobenzene 39.65
    dibromomethane 71.05
    1,1,2,2-tetrachloroethane 114.76
    2-methyl-cyclohexyl acetate 21.8
    tetrabutyl urea 22.29
    diisobutyl methanol 5.74
    2-phenylethanol 20.78
    styrene 21.56
    dioctyl adipate 19.25
    dimethyl sulfate 87.36
    ethyl butyrate 25.1
    methyl lactate 22.7
    butyl lactate 13.21
    diethyl carbonate 21.17
    propanediol butyl ether 12.97
    triethyl orthoformate 20.36
    p-tert-butyltoluene 7.94
    methyl 4-tert-butylbenzoate 33.21
    morpholine 70.8
    tert-butylamine 9.62
    n-dodecanol 4.47
    dimethoxymethane 67.36
    ethylene carbonate 44.39
    cyrene 47.87
    2-ethoxyethyl acetate 27.23
    2-ethylhexyl acetate 18.93
    1,2,4-trichlorobenzene 53.59
    4-methylpyridine 81.99
    dibutyl ether 12.35
    2,6-dimethyl-4-heptanol 5.74
    DEF 69.71
    dimethyl isosorbide 63.92
    tetrachloroethylene 67.31
    eugenol 30.03
    triacetin 32.24
    span 80 18.02
    1,4-butanediol 7.49
    1,1-dichloroethane 50.11
    2-methyl-1-pentanol 11.8
    methyl formate 58.38
    2-methyl-1-butanol 8.31
    n-decane 1.62
    butyronitrile 20.86
    3,7-dimethyl-1-octanol 7.45
    1-chlorooctane 6.65
    1-chlorotetradecane 3.57
    n-nonane 1.5
    undecane 1.25
    tert-butylcyclohexane 2.14
    cyclooctane 1.25
    cyclopentanol 17.75
    tetrahydropyran 41.68
    tert-amyl methyl ether 24.12
    2,5,8-trioxanonane 58.69
    1-hexene 8.41
    2-isopropoxyethanol 24.72
    2,2,2-trifluoroethanol 25.55
    methyl butyrate 43.46

    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