Hexacalcium cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)

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  • Identifiers

    CAS number
    7776-28-5

    Molecular formula
    C6H6Ca6O24P6

    SMILES
    C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 78.33%
    Sweet 18.48%
    Clean 17.73%
    Balsamic 14.31%
    Alcoholic 14.07%
    Savory 14.01%
    Cooling 13.74%
    Bitter 11.5%
    Oily 11.47%
    Cooked 10.5%

     

    Flavor
    Odorless 66.31%
    Bland 26.36%
    Very mild 25.53%
    Mild 25.12%
    Sweet-like 20.39%
    Yeast 20.1%
    Sour 19.34%
    Faint 18.67%
    Formyl 18.38%
    Mousy 18.32%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    -11.44 (strong acid)

    Molecular weight
    888.4 g/mol

    Flash point

    • 445.37 ˚C est.

  • Synonyms

    • DTXSID40998952
    • Hexacalcium cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)
    • RefChem:1086499
    • DTXCID501425931
    • CALCIUM PHYTATE
    • Phytin
    • 7776-28-5
    • Calcium fytate
    • 3615-82-5
    • Calcium-magnesium phytate
    • hexacalcium;(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
    • Inositol hexaphosphate calcium salt
    • PHYTIC ACID CALCIUM
    • L1WK0T5S7Z
    • 23183-60-0
    • MFCD00082315
    • Inositol, hexakis(dihydrogen phosphate), calcium salt (1:6), myo-
    • Myo-inositol, hexakis(dihydrogen phosphate), calcium salt (1:6)
    • Calcium (1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)
    • Hexacalcium phytate
    • UNII-L1WK0T5S7Z
    • HSDB 962
    • EINECS 231-897-9
    • FERRONIF
    • C6H6Ca6O24P6
    • SCHEMBL197939
    • CALCIUM PHYTATE [HSDB]
    • SCHEMBL5907443
    • WPEXVRDUEAJUGY-UHFFFAOYSA-B
    • Inositol, hexakis(dihydrogen phosphate) calcium salt(1:6), myo-
    • AKOS015901408
    • FC12183
    • FC168626
    • FS-10467
    • Q27282591
    • hexacalcium,(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
    • Calcium rel-(1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate)
    • Calcium(1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexaylhexakis(phosphate)
    • MYO-INOSITOL, 1,2,3,4,5,6-HEXAKIS(DIHYDROGEN PHOSPHATE), CALCIUM SALT (1:6)
    • 7776-28-5

  • Applications

    Hexacalcium cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate) is a highly phosphorylated calcium salt that may act as a multi-point chelating agent and dispersant in detergents and cleaning formulations; it can function as a phosphorus-containing stabilizer and a crosslinking/functional additive in polymers and coatings; it may serve as a scale-inhibitor and corrosion-inhibitor in industrial water systems; it may be used as a flame-retardant additive or performance modifier in plastics and elastomers; and it can act as an intermediate or building block for phosphate-based additives used in various formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.54
    methanol 47.7
    isopropanol 10.56
    water 57.9
    ethyl acetate 17.18
    n-propanol 11.42
    acetone 42.43
    n-butanol 6.92
    acetonitrile 21.56
    DMF 122.12
    toluene 5.93
    isobutanol 5.54
    1,4-dioxane 25.14
    methyl acetate 22.49
    THF 34.47
    2-butanone 20.71
    n-pentanol 4.48
    sec-butanol 7.35
    n-hexane 0.82
    ethylene glycol 23.26
    NMP 103.06
    cyclohexane 3.02
    DMSO 172.09
    n-butyl acetate 13.37
    n-octanol 9.16
    chloroform 11.28
    n-propyl acetate 8.07
    acetic acid 16.74
    dichloromethane 15.88
    cyclohexanone 21.85
    propylene glycol 10.75
    isopropyl acetate 10.71
    DMAc 116.02
    2-ethoxyethanol 24.21
    isopentanol 4.17
    n-heptane 2.07
    ethyl formate 21.6
    1,2-dichloroethane 15.57
    n-hexanol 6.28
    2-methoxyethanol 58.0
    isobutyl acetate 2.82
    tetrachloromethane 4.41
    n-pentyl acetate 13.88
    transcutol 40.31
    n-heptanol 8.35
    ethylbenzene 1.9
    MIBK 7.39
    2-propoxyethanol 29.35
    tert-butanol 10.02
    MTBE 6.91
    2-butoxyethanol 23.49
    propionic acid 14.48
    o-xylene 5.71
    formic acid 51.45
    diethyl ether 13.71
    m-xylene 3.5
    p-xylene 2.63
    chlorobenzene 4.55
    dimethyl carbonate 32.72
    n-octane 1.72
    formamide 95.05
    cyclopentanone 33.1
    2-pentanone 15.78
    anisole 3.92
    cyclopentyl methyl ether 11.31
    gamma-butyrolactone 44.88
    1-methoxy-2-propanol 31.95
    pyridine 20.33
    3-pentanone 17.24
    furfural 38.18
    n-dodecane 1.37
    diethylene glycol 37.59
    diisopropyl ether 3.24
    tert-amyl alcohol 7.31
    acetylacetone 27.55
    n-hexadecane 1.52
    acetophenone 7.69
    methyl propionate 24.25
    isopentyl acetate 7.01
    trichloroethylene 16.05
    n-nonanol 8.86
    cyclohexanol 6.61
    benzyl alcohol 5.59
    2-ethylhexanol 3.54
    isooctanol 4.58
    dipropyl ether 9.0
    1,2-dichlorobenzene 4.85
    ethyl lactate 9.78
    propylene carbonate 17.69
    n-methylformamide 68.07
    2-pentanol 4.48
    n-pentane 1.53
    1-propoxy-2-propanol 21.19
    1-methoxy-2-propyl acetate 18.51
    2-(2-methoxypropoxy) propanol 17.95
    mesitylene 2.94
    ε-caprolactone 18.63
    p-cymene 3.74
    epichlorohydrin 25.3
    1,1,1-trichloroethane 6.39
    2-aminoethanol 19.84
    morpholine-4-carbaldehyde 66.85
    sulfolane 63.98
    2,2,4-trimethylpentane 0.48
    2-methyltetrahydrofuran 13.48
    n-hexyl acetate 11.81
    isooctane 0.26
    2-(2-butoxyethoxy)ethanol 25.22
    sec-butyl acetate 3.92
    tert-butyl acetate 8.94
    decalin 0.46
    glycerin 25.76
    diglyme 44.24
    acrylic acid 18.43
    isopropyl myristate 5.88
    n-butyric acid 11.36
    acetyl acetate 13.34
    di(2-ethylhexyl) phthalate 6.37
    ethyl propionate 8.69
    nitromethane 54.16
    1,2-diethoxyethane 18.54
    benzonitrile 7.42
    trioctyl phosphate 6.61
    1-bromopropane 5.96
    gamma-valerolactone 44.44
    n-decanol 7.19
    triethyl phosphate 7.52
    4-methyl-2-pentanol 2.21
    propionitrile 12.51
    vinylene carbonate 18.21
    1,1,2-trichlorotrifluoroethane 30.82
    DMS 17.21
    cumene 1.25
    2-octanol 6.26
    2-hexanone 7.03
    octyl acetate 9.27
    limonene 4.94
    1,2-dimethoxyethane 32.86
    ethyl orthosilicate 6.76
    tributyl phosphate 6.56
    diacetone alcohol 14.07
    N,N-dimethylaniline 4.77
    acrylonitrile 20.27
    aniline 8.45
    1,3-propanediol 19.4
    bromobenzene 3.83
    dibromomethane 10.1
    1,1,2,2-tetrachloroethane 16.05
    2-methyl-cyclohexyl acetate 5.54
    tetrabutyl urea 15.09
    diisobutyl methanol 2.89
    2-phenylethanol 7.44
    styrene 2.22
    dioctyl adipate 7.73
    dimethyl sulfate 52.89
    ethyl butyrate 8.96
    methyl lactate 28.5
    butyl lactate 14.25
    diethyl carbonate 7.4
    propanediol butyl ether 17.26
    triethyl orthoformate 8.14
    p-tert-butyltoluene 4.12
    methyl 4-tert-butylbenzoate 14.92
    morpholine 25.86
    tert-butylamine 5.46
    n-dodecanol 5.63
    dimethoxymethane 75.44
    ethylene carbonate 16.64
    cyrene 14.86
    2-ethoxyethyl acetate 23.28
    2-ethylhexyl acetate 6.17
    1,2,4-trichlorobenzene 6.23
    4-methylpyridine 13.54
    dibutyl ether 7.32
    2,6-dimethyl-4-heptanol 2.89
    DEF 33.31
    dimethyl isosorbide 24.94
    tetrachloroethylene 14.98
    eugenol 14.59
    triacetin 16.86
    span 80 12.84
    1,4-butanediol 9.08
    1,1-dichloroethane 7.8
    2-methyl-1-pentanol 2.39
    methyl formate 57.4
    2-methyl-1-butanol 4.02
    n-decane 2.12
    butyronitrile 8.77
    3,7-dimethyl-1-octanol 4.48
    1-chlorooctane 4.58
    1-chlorotetradecane 2.52
    n-nonane 2.01
    undecane 1.68
    tert-butylcyclohexane 0.29
    cyclooctane 1.47
    cyclopentanol 9.93
    tetrahydropyran 12.41
    tert-amyl methyl ether 6.27
    2,5,8-trioxanonane 33.48
    1-hexene 1.62
    2-isopropoxyethanol 12.08
    2,2,2-trifluoroethanol 26.44
    methyl butyrate 9.44

    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