Calcium ethyl acetoacetate

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  • Identifiers

    CAS number
    16715-59-6

    Molecular formula
    C12H18CaO6

    SMILES
    CCOC(=O)/C=C(\[O-])/C.CCOC(=O)/C=C(\[O-])/C.[Ca+2]

    Safety labels

  • Odor profile

    Fragrance
    Fruity 77.28%
    Sweet 57.09%
    Caramellic 48.59%
    Winey 43.42%
    Green 42.57%
    Apple 41.17%
    Herbal 37.69%
    Ethereal 31.75%
    Floral 31.34%
    Rummy 31.15%

     

    Flavor
    Fruity 61.63%
    Sweet 31.85%
    Caramel 26.55%
    Berry 24.81%
    Tropical 24.41%
    Toffee 20.79%
    Molasses 20.59%
    Roquefort cheese 20.47%
    Sharp 20.39%
    Acetoin 20.32%

     

    Odor impact est.
    High

  • Properties

    pKa est.
    6.32 (neutral)

    Molecular weight
    298.35 g/mol

    Flash point

    • 43.28 ˚C est.

  • Synonyms

    • Calcium ethyl acetoacetate
    • Ethyl calcioacetoacetate
    • Calcium ethyl acetylacetonate
    • Ethyl acetoacetate calcium salt
    • Calcium bis(2-ethoxycarbonyl-1-methylvinyl oxide)
    • 16715-59-6
    • Calcium, bis(hydrogen acetoacetato)-, diethyl ester
    • Calcium, bis(ethyl-3-oxobutanoato-O(sup 1),O(sup 3)-, (T-4)-
    • 05DZX5842X
    • EINECS 240-769-1
    • UNII-05DZX5842X
    • Bis(hydrogen acetoacetato)calcium diethyl ester
    • Calcio acetoacetic ester
    • DTXSID601337713
    • BIS(ETHYL ACETOACETATO)CALCIUM
    • BUTANOIC ACID, 3-OXO-, ETHYL ESTER, ION(1-), CALCIUM
    • 16715-59-6

  • Applications

    Calcium ethyl acetoacetate (CAS 16715-59-6) is primarily used as an organic synthesis intermediate, enabling the preparation of beta-diketone derivatives for pharmaceutical, agrochemical, and colorant chemistries; it also serves as a precursor for polymer and resin systems in industrial formulations; the diketone functionality allows formation of metal chelates and participation in catalyst-support or condensation steps in certain polymerization and related reactions; as a diketone-containing compound, it can function as a chelating or processing-stabilizing additive in coatings, inks, and adhesives; additionally, it is a building block for more complex organic molecules in chemical research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 165.01
    methanol 284.44
    isopropanol 114.31
    water 21.78
    ethyl acetate 131.62
    n-propanol 100.73
    acetone 273.38
    n-butanol 88.05
    acetonitrile 210.08
    DMF 646.86
    toluene 26.1
    isobutanol 74.0
    1,4-dioxane 248.96
    methyl acetate 159.78
    THF 335.54
    2-butanone 110.86
    n-pentanol 57.5
    sec-butanol 79.12
    n-hexane 8.28
    ethylene glycol 139.97
    NMP 644.1
    cyclohexane 13.43
    DMSO 379.19
    n-butyl acetate 45.45
    n-octanol 49.96
    chloroform 154.35
    n-propyl acetate 59.76
    acetic acid 386.46
    dichloromethane 188.02
    cyclohexanone 175.26
    propylene glycol 138.37
    isopropyl acetate 66.69
    DMAc 530.62
    2-ethoxyethanol 135.23
    isopentanol 68.04
    n-heptane 6.21
    ethyl formate 151.95
    1,2-dichloroethane 101.0
    n-hexanol 54.07
    2-methoxyethanol 343.73
    isobutyl acetate 35.55
    tetrachloromethane 19.1
    n-pentyl acetate 36.07
    transcutol 295.97
    n-heptanol 26.34
    ethylbenzene 24.58
    MIBK 65.29
    2-propoxyethanol 143.86
    tert-butanol 156.56
    MTBE 59.97
    2-butoxyethanol 62.53
    propionic acid 176.18
    o-xylene 34.6
    formic acid 192.79
    diethyl ether 63.05
    m-xylene 31.45
    p-xylene 31.98
    chlorobenzene 55.9
    dimethyl carbonate 115.95
    n-octane 3.51
    formamide 229.4
    cyclopentanone 244.64
    2-pentanone 98.9
    anisole 85.85
    cyclopentyl methyl ether 105.53
    gamma-butyrolactone 397.68
    1-methoxy-2-propanol 239.95
    pyridine 112.77
    3-pentanone 70.64
    furfural 383.46
    n-dodecane 5.37
    diethylene glycol 194.41
    diisopropyl ether 19.26
    tert-amyl alcohol 98.88
    acetylacetone 178.71
    n-hexadecane 5.85
    acetophenone 93.8
    methyl propionate 142.99
    isopentyl acetate 41.95
    trichloroethylene 197.58
    n-nonanol 42.99
    cyclohexanol 99.45
    benzyl alcohol 79.82
    2-ethylhexanol 33.94
    isooctanol 22.67
    dipropyl ether 35.43
    1,2-dichlorobenzene 74.61
    ethyl lactate 84.08
    propylene carbonate 221.17
    n-methylformamide 283.52
    2-pentanol 54.82
    n-pentane 7.74
    1-propoxy-2-propanol 90.82
    1-methoxy-2-propyl acetate 88.01
    2-(2-methoxypropoxy) propanol 122.48
    mesitylene 24.34
    ε-caprolactone 175.56
    p-cymene 22.2
    epichlorohydrin 267.34
    1,1,1-trichloroethane 94.03
    2-aminoethanol 150.83
    morpholine-4-carbaldehyde 469.86
    sulfolane 436.51
    2,2,4-trimethylpentane 5.77
    2-methyltetrahydrofuran 155.18
    n-hexyl acetate 74.89
    isooctane 4.31
    2-(2-butoxyethoxy)ethanol 146.09
    sec-butyl acetate 38.66
    tert-butyl acetate 79.81
    decalin 10.37
    glycerin 223.98
    diglyme 213.41
    acrylic acid 210.47
    isopropyl myristate 37.78
    n-butyric acid 168.49
    acetyl acetate 125.75
    di(2-ethylhexyl) phthalate 50.31
    ethyl propionate 80.56
    nitromethane 575.17
    1,2-diethoxyethane 62.15
    benzonitrile 100.02
    trioctyl phosphate 34.66
    1-bromopropane 43.62
    gamma-valerolactone 387.4
    n-decanol 33.88
    triethyl phosphate 43.84
    4-methyl-2-pentanol 34.77
    propionitrile 104.24
    vinylene carbonate 238.4
    1,1,2-trichlorotrifluoroethane 256.45
    DMS 103.39
    cumene 24.43
    2-octanol 22.9
    2-hexanone 57.36
    octyl acetate 51.42
    limonene 31.05
    1,2-dimethoxyethane 233.98
    ethyl orthosilicate 37.19
    tributyl phosphate 44.16
    diacetone alcohol 137.19
    N,N-dimethylaniline 76.75
    acrylonitrile 177.07
    aniline 67.85
    1,3-propanediol 163.09
    bromobenzene 47.28
    dibromomethane 93.64
    1,1,2,2-tetrachloroethane 154.79
    2-methyl-cyclohexyl acetate 54.06
    tetrabutyl urea 66.68
    diisobutyl methanol 25.19
    2-phenylethanol 64.03
    styrene 29.66
    dioctyl adipate 69.7
    dimethyl sulfate 196.95
    ethyl butyrate 57.46
    methyl lactate 162.39
    butyl lactate 52.96
    diethyl carbonate 55.9
    propanediol butyl ether 103.05
    triethyl orthoformate 42.7
    p-tert-butyltoluene 21.76
    methyl 4-tert-butylbenzoate 96.86
    morpholine 247.91
    tert-butylamine 74.43
    n-dodecanol 28.09
    dimethoxymethane 268.01
    ethylene carbonate 164.41
    cyrene 156.07
    2-ethoxyethyl acetate 61.93
    2-ethylhexyl acetate 31.35
    1,2,4-trichlorobenzene 90.54
    4-methylpyridine 126.08
    dibutyl ether 40.17
    2,6-dimethyl-4-heptanol 25.19
    DEF 177.68
    dimethyl isosorbide 200.05
    tetrachloroethylene 93.44
    eugenol 101.38
    triacetin 118.6
    span 80 105.68
    1,4-butanediol 74.71
    1,1-dichloroethane 90.66
    2-methyl-1-pentanol 49.66
    methyl formate 288.89
    2-methyl-1-butanol 63.29
    n-decane 7.14
    butyronitrile 96.31
    3,7-dimethyl-1-octanol 45.02
    1-chlorooctane 26.7
    1-chlorotetradecane 15.11
    n-nonane 6.64
    undecane 6.04
    tert-butylcyclohexane 9.73
    cyclooctane 4.51
    cyclopentanol 125.66
    tetrahydropyran 123.63
    tert-amyl methyl ether 54.84
    2,5,8-trioxanonane 200.25
    1-hexene 23.9
    2-isopropoxyethanol 83.66
    2,2,2-trifluoroethanol 159.98
    methyl butyrate 106.52

    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