Pentanoic acid, 4-oxo-, calcium salt

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  • Identifiers

    CAS number
    591-64-0

    Molecular formula
    C10H14CaO6

    SMILES
    CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].[Ca+2]

    Safety labels

  • Odor profile

    Fragrance
    Sweet 65.83%
    Caramellic 63.19%
    Buttery 53.52%
    Creamy 49.52%
    Fatty 43.29%
    Burnt 34.75%
    Milky 34.03%
    Nutty 33.77%
    Fruity 32.07%
    Sour 30.28%

     

    Flavor
    Sweet 68.93%
    Caramel 48.77%
    Creamy 42.59%
    Butter 42.23%
    Buttery 40.85%
    Cheese 34.49%
    Acidic 33.16%
    Pungent 32.25%
    Fruity 31.27%
    Sour 28.99%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    4.5 (weak acid)

    Molecular weight
    270.29 g/mol

    Flash point

    • 79.99 ˚C est.

  • Synonyms

    • 591-64-0
    • Laevucalcin
    • Flanthin
    • Levucal
    • Levulin calcid
    • Calcium levulinate anhydrous
    • Calcium pharmacon
    • calcium laevulinate
    • Pentanoic acid, 4-oxo-, calcium salt
    • LLQ966USIL
    • DTXSID8060454
    • RefChem:1094525
    • DTXCID9042546
    • 209-725-9
    • Calcium 4-oxopentanoate
    • calcium;4-oxopentanoate
    • Calcium bis(4-oxovalerate)
    • Calcium laevulate
    • Levulinic Acid Calcium Salt
    • Pentanoic acid, 4-oxo-, calcium salt (2:1)
    • Calcium-diasporal
    • Mil-U-cal
    • Levulinic acid, calcium salt
    • MFCD00045959
    • EINECS 209-725-9
    • UNII-LLQ966USIL
    • AI3-04042
    • calcium bis(4-oxopentanoate)
    • SCHEMBL116039
    • 4-Oxovaleric Acid Calcium Salt
    • CALCIUM LEVULINATE [MI]
    • calcium 4-oxidanylidenepentanoate
    • APKDPOQXVKRLEP-UHFFFAOYSA-L
    • CALCIUM LEVULINATE (1:2)
    • 3-Acetylpropionic Acid Calcium Salt
    • CALCIUM LAEVULINATE [WHO-DD]
    • EBC-26386
    • AKOS015915020
    • DB13800
    • SY107955
    • DB-053333
    • CS-0187336
    • L0043
    • NS00079943
    • H10799
    • A832191
    • Q27155578
    • 591-64-0

  • Applications

    Calcium levulinate (Pentanoic acid, 4-oxo-, calcium salt; CAS 591-64-0) is used primarily as a synthetic intermediate in organic and specialty chemical manufacture; it can function as a chelating or stabilizing agent in cleaning formulations and other industrial products; in perfumery and cosmetics it may serve as a fragrance fixative or aroma-chemical building block; in polymer, coatings, and ink formulations it can act as a stabilizer or functional additive; and it may also be used as a calcium source or buffering component in formulations requiring mild metal chelation or pH control.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 508.8
    methanol 902.05
    isopropanol 317.47
    water 630.51
    ethyl acetate 79.35
    n-propanol 237.25
    acetone 219.33
    n-butanol 187.38
    acetonitrile 158.87
    DMF 858.26
    toluene 21.97
    isobutanol 149.77
    1,4-dioxane 185.38
    methyl acetate 185.59
    THF 224.68
    2-butanone 128.78
    n-pentanol 104.25
    sec-butanol 187.12
    n-hexane 5.23
    ethylene glycol 343.27
    NMP 359.2
    cyclohexane 3.13
    DMSO 611.14
    n-butyl acetate 39.78
    n-octanol 56.97
    chloroform 88.24
    n-propyl acetate 43.13
    acetic acid 254.36
    dichloromethane 122.69
    cyclohexanone 91.62
    propylene glycol 257.24
    isopropyl acetate 39.96
    DMAc 648.37
    2-ethoxyethanol 319.19
    isopentanol 145.04
    n-heptane 2.97
    ethyl formate 244.76
    1,2-dichloroethane 81.67
    n-hexanol 65.92
    2-methoxyethanol 721.11
    isobutyl acetate 23.3
    tetrachloromethane 20.15
    n-pentyl acetate 31.1
    transcutol 349.81
    n-heptanol 41.57
    ethylbenzene 20.55
    MIBK 45.5
    2-propoxyethanol 185.16
    tert-butanol 287.67
    MTBE 98.19
    2-butoxyethanol 116.82
    propionic acid 160.63
    o-xylene 23.63
    formic acid 533.25
    diethyl ether 67.74
    m-xylene 18.4
    p-xylene 23.78
    chlorobenzene 29.67
    dimethyl carbonate 81.32
    n-octane 2.29
    formamide 693.45
    cyclopentanone 128.44
    2-pentanone 72.31
    anisole 87.37
    cyclopentyl methyl ether 55.67
    gamma-butyrolactone 200.95
    1-methoxy-2-propanol 346.7
    pyridine 106.65
    3-pentanone 41.89
    furfural 292.71
    n-dodecane 2.92
    diethylene glycol 279.38
    diisopropyl ether 13.24
    tert-amyl alcohol 191.52
    acetylacetone 81.88
    n-hexadecane 2.97
    acetophenone 72.08
    methyl propionate 94.26
    isopentyl acetate 38.96
    trichloroethylene 101.46
    n-nonanol 47.01
    cyclohexanol 75.04
    benzyl alcohol 111.08
    2-ethylhexanol 32.7
    isooctanol 30.62
    dipropyl ether 22.3
    1,2-dichlorobenzene 34.89
    ethyl lactate 57.38
    propylene carbonate 106.08
    n-methylformamide 585.16
    2-pentanol 86.32
    n-pentane 5.45
    1-propoxy-2-propanol 99.45
    1-methoxy-2-propyl acetate 58.1
    2-(2-methoxypropoxy) propanol 123.17
    mesitylene 12.0
    ε-caprolactone 106.49
    p-cymene 13.69
    epichlorohydrin 214.35
    1,1,1-trichloroethane 40.35
    2-aminoethanol 405.42
    morpholine-4-carbaldehyde 421.66
    sulfolane 193.2
    2,2,4-trimethylpentane 3.31
    2-methyltetrahydrofuran 125.87
    n-hexyl acetate 51.84
    isooctane 2.2
    2-(2-butoxyethoxy)ethanol 150.79
    sec-butyl acetate 25.8
    tert-butyl acetate 45.1
    decalin 4.27
    glycerin 381.8
    diglyme 266.61
    acrylic acid 162.03
    isopropyl myristate 20.98
    n-butyric acid 142.26
    acetyl acetate 46.87
    di(2-ethylhexyl) phthalate 32.61
    ethyl propionate 45.46
    nitromethane 457.12
    1,2-diethoxyethane 63.0
    benzonitrile 76.84
    trioctyl phosphate 22.38
    1-bromopropane 43.14
    gamma-valerolactone 277.21
    n-decanol 33.76
    triethyl phosphate 28.38
    4-methyl-2-pentanol 46.12
    propionitrile 104.48
    vinylene carbonate 128.37
    1,1,2-trichlorotrifluoroethane 207.11
    DMS 53.13
    cumene 18.16
    2-octanol 29.41
    2-hexanone 47.65
    octyl acetate 29.63
    limonene 16.58
    1,2-dimethoxyethane 412.47
    ethyl orthosilicate 26.55
    tributyl phosphate 27.55
    diacetone alcohol 110.69
    N,N-dimethylaniline 76.95
    acrylonitrile 158.33
    aniline 70.59
    1,3-propanediol 411.57
    bromobenzene 21.91
    dibromomethane 64.4
    1,1,2,2-tetrachloroethane 85.86
    2-methyl-cyclohexyl acetate 31.23
    tetrabutyl urea 43.85
    diisobutyl methanol 21.07
    2-phenylethanol 69.01
    styrene 24.46
    dioctyl adipate 36.78
    dimethyl sulfate 143.46
    ethyl butyrate 32.07
    methyl lactate 128.43
    butyl lactate 45.56
    diethyl carbonate 31.16
    propanediol butyl ether 143.71
    triethyl orthoformate 28.9
    p-tert-butyltoluene 13.73
    methyl 4-tert-butylbenzoate 67.05
    morpholine 264.75
    tert-butylamine 135.67
    n-dodecanol 24.39
    dimethoxymethane 286.45
    ethylene carbonate 94.6
    cyrene 104.16
    2-ethoxyethyl acetate 54.7
    2-ethylhexyl acetate 27.01
    1,2,4-trichlorobenzene 42.75
    4-methylpyridine 135.96
    dibutyl ether 31.55
    2,6-dimethyl-4-heptanol 21.07
    DEF 154.61
    dimethyl isosorbide 129.09
    tetrachloroethylene 63.38
    eugenol 88.64
    triacetin 59.09
    span 80 73.57
    1,4-butanediol 155.03
    1,1-dichloroethane 58.91
    2-methyl-1-pentanol 92.32
    methyl formate 444.98
    2-methyl-1-butanol 134.88
    n-decane 4.33
    butyronitrile 101.68
    3,7-dimethyl-1-octanol 48.56
    1-chlorooctane 17.29
    1-chlorotetradecane 7.78
    n-nonane 4.05
    undecane 3.5
    tert-butylcyclohexane 4.76
    cyclooctane 1.45
    cyclopentanol 109.19
    tetrahydropyran 85.15
    tert-amyl methyl ether 73.02
    2,5,8-trioxanonane 198.93
    1-hexene 20.03
    2-isopropoxyethanol 149.47
    2,2,2-trifluoroethanol 162.79
    methyl butyrate 76.87

    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