Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)

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  • Identifiers

    CAS number
    12227-78-0

    Molecular formula
    C20H8AlI4O5

    SMILES
    C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)I)I)O)I.[Al]

    Safety labels

  • Odor profile

    Fragrance
    Odorless 54.85%
    Phenolic 41.69%
    Burnt 31.33%
    Smoky 23.95%
    Spicy 20.26%
    Medicinal 18.43%
    Savory 18.05%
    Dry 16.72%
    Bitter 16.72%
    Animal 15.39%

     

    Flavor
    Bitter 95.13%
    Odorless 26.18%
    Bland 21.08%
    Sweet-like 20.43%
    Cedarleaf 19.22%
    Very strong 18.86%
    Indole 18.76%
    Nitrile 18.56%
    Parsley 18.09%
    Rotten 18.0%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    8.33 (weak base)

    Molecular weight
    862.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2392°C

    Flash point

    • 306.46 ˚C est.

  • Synonyms

    • 12227-78-0
    • Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)
    • Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)
    • RefChem:184799
    • MFCD00005044
    • C20H8AlI4O5
    • SCHEMBL1461335
    • 12227-78-0

  • Applications

    Regarding Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2) (CAS 12227-78-0), the compound is primarily considered as a colorant and lake pigment for cosmetics, inks, and coatings; it can serve as a colorant for plastics and polymers; it is studied as a fluorescent dye for analytical applications and optical sensing; it shows potential in printing, coating formulations, and polymeric colorant systems; it may function as a fluorescent marker or tracer for quality control and process monitoring.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.24
    methanol 1.13
    isopropanol 0.72
    water 0.02
    ethyl acetate 2.86
    n-propanol 1.4
    acetone 2.37
    n-butanol 1.22
    acetonitrile 1.52
    DMF 16.85
    toluene 3.11
    isobutanol 1.09
    1,4-dioxane 5.95
    methyl acetate 2.48
    THF 25.15
    2-butanone 3.46
    n-pentanol 1.72
    sec-butanol 0.92
    n-hexane 0.18
    ethylene glycol 1.12
    NMP 26.24
    cyclohexane 0.2
    DMSO 4.46
    n-butyl acetate 7.43
    n-octanol 4.26
    chloroform 5.06
    n-propyl acetate 4.88
    acetic acid 2.53
    dichloromethane 3.88
    cyclohexanone 8.63
    propylene glycol 1.13
    isopropyl acetate 3.37
    DMAc 16.17
    2-ethoxyethanol 5.72
    isopentanol 1.31
    n-heptane 0.57
    ethyl formate 2.87
    1,2-dichloroethane 2.24
    n-hexanol 3.11
    2-methoxyethanol 7.38
    isobutyl acetate 4.73
    tetrachloromethane 0.58
    n-pentyl acetate 10.21
    transcutol 22.0
    n-heptanol 3.86
    ethylbenzene 2.16
    MIBK 4.14
    2-propoxyethanol 14.61
    tert-butanol 0.88
    MTBE 1.36
    2-butoxyethanol 11.42
    propionic acid 2.1
    o-xylene 2.13
    formic acid 2.22
    diethyl ether 1.61
    m-xylene 2.77
    p-xylene 2.35
    chlorobenzene 2.93
    dimethyl carbonate 5.45
    n-octane 0.5
    formamide 3.69
    cyclopentanone 15.73
    2-pentanone 4.2
    anisole 5.45
    cyclopentyl methyl ether 9.27
    gamma-butyrolactone 16.02
    1-methoxy-2-propanol 7.41
    pyridine 10.29
    3-pentanone 3.16
    furfural 16.97
    n-dodecane 0.55
    diethylene glycol 8.35
    diisopropyl ether 0.93
    tert-amyl alcohol 1.14
    acetylacetone 6.3
    n-hexadecane 0.64
    acetophenone 7.87
    methyl propionate 4.54
    isopentyl acetate 7.36
    trichloroethylene 7.31
    n-nonanol 4.89
    cyclohexanol 2.01
    benzyl alcohol 4.91
    2-ethylhexanol 3.58
    isooctanol 3.62
    dipropyl ether 5.8
    1,2-dichlorobenzene 3.38
    ethyl lactate 5.13
    propylene carbonate 8.76
    n-methylformamide 5.76
    2-pentanol 1.04
    n-pentane 0.15
    1-propoxy-2-propanol 13.42
    1-methoxy-2-propyl acetate 13.14
    2-(2-methoxypropoxy) propanol 15.08
    mesitylene 1.76
    ε-caprolactone 10.89
    p-cymene 3.47
    epichlorohydrin 13.24
    1,1,1-trichloroethane 1.77
    2-aminoethanol 1.91
    morpholine-4-carbaldehyde 26.91
    sulfolane 17.63
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 7.33
    n-hexyl acetate 10.41
    isooctane 0.13
    2-(2-butoxyethoxy)ethanol 16.55
    sec-butyl acetate 4.04
    tert-butyl acetate 4.67
    decalin 0.32
    glycerin 3.06
    diglyme 21.34
    acrylic acid 3.12
    isopropyl myristate 6.42
    n-butyric acid 3.03
    acetyl acetate 2.44
    di(2-ethylhexyl) phthalate 7.52
    ethyl propionate 4.68
    nitromethane 4.76
    1,2-diethoxyethane 10.05
    benzonitrile 6.75
    trioctyl phosphate 5.54
    1-bromopropane 1.51
    gamma-valerolactone 26.88
    n-decanol 3.79
    triethyl phosphate 4.5
    4-methyl-2-pentanol 1.22
    propionitrile 2.25
    vinylene carbonate 9.54
    1,1,2-trichlorotrifluoroethane 14.15
    DMS 8.6
    cumene 1.79
    2-octanol 3.4
    2-hexanone 5.29
    octyl acetate 7.32
    limonene 3.75
    1,2-dimethoxyethane 10.97
    ethyl orthosilicate 4.54
    tributyl phosphate 5.9
    diacetone alcohol 6.43
    N,N-dimethylaniline 6.51
    acrylonitrile 4.08
    aniline 4.0
    1,3-propanediol 2.14
    bromobenzene 2.9
    dibromomethane 2.34
    1,1,2,2-tetrachloroethane 5.51
    2-methyl-cyclohexyl acetate 8.8
    tetrabutyl urea 11.35
    diisobutyl methanol 2.57
    2-phenylethanol 7.74
    styrene 2.28
    dioctyl adipate 9.29
    dimethyl sulfate 7.84
    ethyl butyrate 6.87
    methyl lactate 6.11
    butyl lactate 11.75
    diethyl carbonate 4.25
    propanediol butyl ether 11.04
    triethyl orthoformate 7.39
    p-tert-butyltoluene 3.44
    methyl 4-tert-butylbenzoate 12.61
    morpholine 9.59
    tert-butylamine 0.59
    n-dodecanol 3.0
    dimethoxymethane 13.81
    ethylene carbonate 6.58
    cyrene 16.48
    2-ethoxyethyl acetate 12.73
    2-ethylhexyl acetate 7.15
    1,2,4-trichlorobenzene 4.87
    4-methylpyridine 8.33
    dibutyl ether 5.8
    2,6-dimethyl-4-heptanol 2.57
    DEF 8.41
    dimethyl isosorbide 32.85
    tetrachloroethylene 3.51
    eugenol 15.97
    triacetin 11.25
    span 80 13.19
    1,4-butanediol 1.37
    1,1-dichloroethane 1.55
    2-methyl-1-pentanol 1.69
    methyl formate 4.83
    2-methyl-1-butanol 1.32
    n-decane 0.86
    butyronitrile 2.45
    3,7-dimethyl-1-octanol 4.02
    1-chlorooctane 2.71
    1-chlorotetradecane 1.53
    n-nonane 0.69
    undecane 0.68
    tert-butylcyclohexane 0.3
    cyclooctane 0.19
    cyclopentanol 3.22
    tetrahydropyran 4.52
    tert-amyl methyl ether 2.11
    2,5,8-trioxanonane 19.17
    1-hexene 0.84
    2-isopropoxyethanol 4.91
    2,2,2-trifluoroethanol 2.04
    methyl butyrate 5.8

    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