Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate

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  • Identifiers

    CAS number
    59373-32-9

    Molecular formula
    C10H14O4

    SMILES
    CC1(CC(=O)CC(=O)C1C(=O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 78.25%
    Caramellic 43.43%
    Tobacco 34.89%
    Mint 34.66%
    Sweet 31.78%
    Woody 31.7%
    Apple 30.48%
    Herbal 28.37%
    Berry 28.24%
    Floral 27.52%

     

    Flavor
    Fruity 65.78%
    Sweet 34.11%
    Green 27.35%
    Berry 25.9%
    Caramel 25.01%
    Tropical 25.01%
    Tobacco 24.82%
    Bitter 24.07%
    Musty 22.58%
    Toffee 22.32%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    6.7 (neutral)

    Molecular weight
    198.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    310°C

    Flash point

    • 114.71 ˚C est.

  • Synonyms

    • 59373-32-9
    • Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
    • EINECS 261-720-0
    • RefChem:157196
    • 261-720-0
    • methyl 2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
    • MFCD00154564
    • METHYL 2,2-DIMETHYL-4,6-DIOXOCYCLOHEXANECARBOXYLATE, 97
    • Maybridge1_006923
    • HMS561C15
    • SCHEMBL9851192
    • TE5727VV5N
    • DTXSID50974787
    • SVEBLMFGANLNNQ-UHFFFAOYSA-N
    • BB_NC-02573
    • BBL028288
    • SBB083316
    • STL372982
    • AKOS005143057
    • VS-08709
    • CS-0319746
    • NS00055963
    • Methyl2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
    • methyl 2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylate
    • methyl 2,2-dimethyl-4,6-dioxocyclohexane-1-car-boxylate
    • Cyclohexanecarboxylic acid, 2,2-dimethyl-4,6-dioxo-, methyl ester
    • 59373-32-9

  • Applications

    Methyl 2,2-dimethyl-4,6-dioxocyclohexanecarboxylate, CAS number: 59373-32-9, is a versatile intermediate and building block used in organic synthesis to access cyclohexanedione derivatives and other diketo-containing compounds; in polymer and plastics chemistry it can serve as a precursor or crosslinking component for resin systems featuring stable diketone motifs; in coatings and inks it may function as a reactive intermediate or stabilizing additive; in pharmaceutical and agrochemical development it is evaluated as a synthetic intermediate for active ingredients and functional compounds; and it may be used as a ligand or chelating agent in specialty formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 226.71
    methanol 335.77
    isopropanol 148.69
    water 14.19
    ethyl acetate 388.64
    n-propanol 193.61
    acetone 611.77
    n-butanol 160.12
    acetonitrile 338.87
    DMF 983.38
    toluene 273.14
    isobutanol 129.53
    1,4-dioxane 344.18
    methyl acetate 394.95
    THF 892.23
    2-butanone 418.56
    n-pentanol 106.04
    sec-butanol 161.38
    n-hexane 23.96
    ethylene glycol 127.15
    NMP 1315.65
    cyclohexane 28.01
    DMSO 998.5
    n-butyl acetate 169.17
    n-octanol 74.99
    chloroform 674.91
    n-propyl acetate 176.54
    acetic acid 691.39
    dichloromethane 689.33
    cyclohexanone 610.1
    propylene glycol 167.94
    isopropyl acetate 197.99
    DMAc 715.59
    2-ethoxyethanol 207.98
    isopentanol 121.91
    n-heptane 12.51
    ethyl formate 321.16
    1,2-dichloroethane 462.82
    n-hexanol 140.54
    2-methoxyethanol 439.35
    isobutyl acetate 93.69
    tetrachloromethane 87.85
    n-pentyl acetate 104.2
    transcutol 412.89
    n-heptanol 57.96
    ethylbenzene 113.09
    MIBK 194.18
    2-propoxyethanol 273.41
    tert-butanol 168.56
    MTBE 138.45
    2-butoxyethanol 115.85
    propionic acid 399.93
    o-xylene 156.56
    formic acid 490.76
    diethyl ether 196.42
    m-xylene 202.52
    p-xylene 109.42
    chlorobenzene 295.37
    dimethyl carbonate 311.42
    n-octane 5.11
    formamide 494.03
    cyclopentanone 932.58
    2-pentanone 370.88
    anisole 199.26
    cyclopentyl methyl ether 439.24
    gamma-butyrolactone 1147.06
    1-methoxy-2-propanol 372.62
    pyridine 496.24
    3-pentanone 299.46
    furfural 880.43
    n-dodecane 4.02
    diethylene glycol 250.01
    diisopropyl ether 58.02
    tert-amyl alcohol 170.89
    acetylacetone 505.29
    n-hexadecane 4.61
    acetophenone 248.26
    methyl propionate 430.44
    isopentyl acetate 134.35
    trichloroethylene 1006.0
    n-nonanol 59.42
    cyclohexanol 223.12
    benzyl alcohol 180.69
    2-ethylhexanol 76.04
    isooctanol 43.29
    dipropyl ether 79.14
    1,2-dichlorobenzene 258.16
    ethyl lactate 144.17
    propylene carbonate 588.18
    n-methylformamide 624.61
    2-pentanol 128.4
    n-pentane 23.77
    1-propoxy-2-propanol 173.83
    1-methoxy-2-propyl acetate 231.1
    2-(2-methoxypropoxy) propanol 151.5
    mesitylene 91.16
    ε-caprolactone 537.96
    p-cymene 51.94
    epichlorohydrin 888.28
    1,1,1-trichloroethane 343.86
    2-aminoethanol 178.89
    morpholine-4-carbaldehyde 674.17
    sulfolane 1471.96
    2,2,4-trimethylpentane 14.0
    2-methyltetrahydrofuran 549.66
    n-hexyl acetate 186.88
    isooctane 9.84
    2-(2-butoxyethoxy)ethanol 173.19
    sec-butyl acetate 115.75
    tert-butyl acetate 208.43
    decalin 20.04
    glycerin 295.34
    diglyme 296.59
    acrylic acid 463.47
    isopropyl myristate 55.62
    n-butyric acid 378.78
    acetyl acetate 270.72
    di(2-ethylhexyl) phthalate 72.58
    ethyl propionate 222.28
    nitromethane 1236.6
    1,2-diethoxyethane 96.23
    benzonitrile 226.85
    trioctyl phosphate 57.19
    1-bromopropane 235.32
    gamma-valerolactone 893.99
    n-decanol 41.57
    triethyl phosphate 84.32
    4-methyl-2-pentanol 70.03
    propionitrile 247.3
    vinylene carbonate 522.53
    1,1,2-trichlorotrifluoroethane 690.45
    DMS 235.04
    cumene 65.3
    2-octanol 45.8
    2-hexanone 190.58
    octyl acetate 82.4
    limonene 70.81
    1,2-dimethoxyethane 291.75
    ethyl orthosilicate 65.61
    tributyl phosphate 71.13
    diacetone alcohol 292.37
    N,N-dimethylaniline 143.86
    acrylonitrile 411.53
    aniline 317.69
    1,3-propanediol 209.0
    bromobenzene 282.78
    dibromomethane 429.51
    1,1,2,2-tetrachloroethane 636.54
    2-methyl-cyclohexyl acetate 119.34
    tetrabutyl urea 94.04
    diisobutyl methanol 41.57
    2-phenylethanol 164.52
    styrene 126.92
    dioctyl adipate 90.16
    dimethyl sulfate 633.29
    ethyl butyrate 129.98
    methyl lactate 307.11
    butyl lactate 112.1
    diethyl carbonate 98.16
    propanediol butyl ether 156.47
    triethyl orthoformate 79.87
    p-tert-butyltoluene 51.61
    methyl 4-tert-butylbenzoate 186.47
    morpholine 466.52
    tert-butylamine 88.83
    n-dodecanol 28.75
    dimethoxymethane 467.43
    ethylene carbonate 364.15
    cyrene 238.4
    2-ethoxyethyl acetate 151.7
    2-ethylhexyl acetate 110.73
    1,2,4-trichlorobenzene 321.61
    4-methylpyridine 523.8
    dibutyl ether 53.2
    2,6-dimethyl-4-heptanol 41.57
    DEF 410.64
    dimethyl isosorbide 310.19
    tetrachloroethylene 394.37
    eugenol 156.56
    triacetin 193.83
    span 80 132.92
    1,4-butanediol 85.05
    1,1-dichloroethane 396.8
    2-methyl-1-pentanol 94.68
    methyl formate 586.92
    2-methyl-1-butanol 138.96
    n-decane 7.49
    butyronitrile 213.42
    3,7-dimethyl-1-octanol 64.33
    1-chlorooctane 47.44
    1-chlorotetradecane 14.65
    n-nonane 7.87
    undecane 5.35
    tert-butylcyclohexane 16.84
    cyclooctane 14.03
    cyclopentanol 290.16
    tetrahydropyran 381.16
    tert-amyl methyl ether 152.59
    2,5,8-trioxanonane 196.64
    1-hexene 78.7
    2-isopropoxyethanol 128.55
    2,2,2-trifluoroethanol 387.95
    methyl butyrate 255.74

    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