Mangostinone

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  • Identifiers

    CAS number
    166197-40-6

    Molecular formula
    C23H24O5

    SMILES
    CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3O)O)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 41.43%
    Spicy 38.21%
    Phenolic 35.63%
    Woody 29.87%
    Odorless 28.37%
    Dry 24.62%
    Burnt 24.16%
    Balsamic 22.07%
    Animal 21.41%
    Smoky 21.04%

     

    Flavor
    Bitter 77.44%
    Lovage 20.02%
    Cedarleaf 20.02%
    Parsley 19.73%
    Nitrile 18.91%
    Thymol 18.89%
    Heather 18.86%
    Diterpene 18.8%
    Oriental 18.78%
    Broom 18.65%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.2

    pKa est.
    10.65 (weak base)

    Molecular weight
    380.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    821°C

    Flash point

    • 250.67 ˚C est.

  • Synonyms

    • mangostinone
    • 166197-40-6
    • 2-geranyl-1,3,5-trihydroxyxanthone
    • 2-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]-1,3,5-TRIHYDROXY-9H-XANTHEN-9-ONE
    • 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trihydroxyxanthen-9-one
    • 2-((2E)-3,7-dimethylocta-2,6-dienyl)-1,3,5-trihydroxyxanthen-9-one
    • 2-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-1,3,5-trihydroxy-9H-xanthen-9-one
    • RefChem:155639
    • 9H-Xanthen-9-one, 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,3,5-trihydroxy-
    • CHEMBL481310
    • SCHEMBL29378025
    • CHEBI:175012
    • DTXSID301318091
    • 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trihydroxy-xanthen-9-one
    • 9H-Xanthen-9-one, 2-[(2E)-3,7-dimethyl-2,6-octadienyl]-1,3,5-trihydroxy-
    • 166197-40-6

  • Applications

    Mangostinone (CAS 166197-40-6) is primarily used as a chemical building block and intermediate in the synthesis of xanthone-based compounds for pharmaceutical and agrochemical research. In the cosmetics and personal-care sector, it is evaluated as an antioxidant and functional additive in formulations. It is also explored as a pigment precursor and a potential UV-stabilizing or color-imparting component for polymer and coating technologies. In electronics and materials science, mangostinone is studied as a fluorescent probe and a potential component in optoelectronic materials for research applications. Additionally, it may serve as a lead compound in antimicrobial screening within agricultural and consumer-care contexts, with use governed by local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.32
    methanol 8.45
    isopropanol 8.66
    water 0.01
    ethyl acetate 9.76
    n-propanol 16.25
    acetone 20.19
    n-butanol 11.66
    acetonitrile 3.09
    DMF 55.86
    toluene 6.29
    isobutanol 10.61
    1,4-dioxane 23.84
    methyl acetate 17.15
    THF 104.33
    2-butanone 35.4
    n-pentanol 10.67
    sec-butanol 13.4
    n-hexane 0.12
    ethylene glycol 2.39
    NMP 73.25
    cyclohexane 0.21
    DMSO 85.46
    n-butyl acetate 8.39
    n-octanol 2.96
    chloroform 14.13
    n-propyl acetate 9.64
    acetic acid 22.2
    dichloromethane 13.93
    cyclohexanone 43.47
    propylene glycol 9.2
    isopropyl acetate 7.65
    DMAc 117.13
    2-ethoxyethanol 24.96
    isopentanol 9.68
    n-heptane 0.12
    ethyl formate 6.07
    1,2-dichloroethane 11.1
    n-hexanol 7.59
    2-methoxyethanol 46.49
    isobutyl acetate 7.12
    tetrachloromethane 1.05
    n-pentyl acetate 8.96
    transcutol 73.36
    n-heptanol 5.23
    ethylbenzene 2.27
    MIBK 10.6
    2-propoxyethanol 32.99
    tert-butanol 11.16
    MTBE 6.51
    2-butoxyethanol 18.93
    propionic acid 17.47
    o-xylene 3.2
    formic acid 5.87
    diethyl ether 4.62
    m-xylene 2.93
    p-xylene 3.33
    chlorobenzene 5.09
    dimethyl carbonate 10.84
    n-octane 0.07
    formamide 10.81
    cyclopentanone 64.0
    2-pentanone 16.94
    anisole 8.98
    cyclopentyl methyl ether 17.18
    gamma-butyrolactone 48.43
    1-methoxy-2-propanol 42.22
    pyridine 37.3
    3-pentanone 14.54
    furfural 32.47
    n-dodecane 0.09
    diethylene glycol 20.02
    diisopropyl ether 1.18
    tert-amyl alcohol 13.14
    acetylacetone 21.46
    n-hexadecane 0.1
    acetophenone 13.97
    methyl propionate 16.72
    isopentyl acetate 10.01
    trichloroethylene 32.51
    n-nonanol 3.65
    cyclohexanol 11.49
    benzyl alcohol 13.87
    2-ethylhexanol 4.36
    isooctanol 4.66
    dipropyl ether 3.65
    1,2-dichlorobenzene 4.31
    ethyl lactate 9.9
    propylene carbonate 17.56
    n-methylformamide 15.51
    2-pentanol 6.7
    n-pentane 0.12
    1-propoxy-2-propanol 22.29
    1-methoxy-2-propyl acetate 19.81
    2-(2-methoxypropoxy) propanol 22.08
    mesitylene 1.23
    ε-caprolactone 35.03
    p-cymene 1.81
    epichlorohydrin 70.61
    1,1,1-trichloroethane 6.23
    2-aminoethanol 9.12
    morpholine-4-carbaldehyde 58.98
    sulfolane 88.08
    2,2,4-trimethylpentane 0.18
    2-methyltetrahydrofuran 30.76
    n-hexyl acetate 8.92
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 26.43
    sec-butyl acetate 7.5
    tert-butyl acetate 9.88
    decalin 0.2
    glycerin 17.06
    diglyme 43.44
    acrylic acid 17.22
    isopropyl myristate 3.49
    n-butyric acid 18.19
    acetyl acetate 7.08
    di(2-ethylhexyl) phthalate 6.73
    ethyl propionate 8.17
    nitromethane 31.02
    1,2-diethoxyethane 13.02
    benzonitrile 7.51
    trioctyl phosphate 4.08
    1-bromopropane 4.25
    gamma-valerolactone 92.47
    n-decanol 2.59
    triethyl phosphate 5.39
    4-methyl-2-pentanol 4.16
    propionitrile 5.95
    vinylene carbonate 15.33
    1,1,2-trichlorotrifluoroethane 53.27
    DMS 12.84
    cumene 1.59
    2-octanol 2.88
    2-hexanone 14.3
    octyl acetate 5.16
    limonene 2.5
    1,2-dimethoxyethane 34.03
    ethyl orthosilicate 5.19
    tributyl phosphate 4.9
    diacetone alcohol 26.28
    N,N-dimethylaniline 6.62
    acrylonitrile 8.79
    aniline 15.48
    1,3-propanediol 16.79
    bromobenzene 3.98
    dibromomethane 6.4
    1,1,2,2-tetrachloroethane 26.25
    2-methyl-cyclohexyl acetate 9.23
    tetrabutyl urea 7.65
    diisobutyl methanol 2.71
    2-phenylethanol 13.13
    styrene 2.64
    dioctyl adipate 7.54
    dimethyl sulfate 23.34
    ethyl butyrate 6.36
    methyl lactate 17.56
    butyl lactate 11.91
    diethyl carbonate 4.43
    propanediol butyl ether 16.69
    triethyl orthoformate 6.88
    p-tert-butyltoluene 1.74
    methyl 4-tert-butylbenzoate 14.69
    morpholine 47.65
    tert-butylamine 3.62
    n-dodecanol 1.78
    dimethoxymethane 32.6
    ethylene carbonate 12.0
    cyrene 25.96
    2-ethoxyethyl acetate 18.0
    2-ethylhexyl acetate 7.31
    1,2,4-trichlorobenzene 8.71
    4-methylpyridine 24.63
    dibutyl ether 2.85
    2,6-dimethyl-4-heptanol 2.71
    DEF 23.17
    dimethyl isosorbide 35.5
    tetrachloroethylene 12.28
    eugenol 16.83
    triacetin 14.37
    span 80 16.78
    1,4-butanediol 5.53
    1,1-dichloroethane 6.83
    2-methyl-1-pentanol 10.67
    methyl formate 10.16
    2-methyl-1-butanol 11.95
    n-decane 0.14
    butyronitrile 5.13
    3,7-dimethyl-1-octanol 3.77
    1-chlorooctane 1.01
    1-chlorotetradecane 0.46
    n-nonane 0.1
    undecane 0.11
    tert-butylcyclohexane 0.18
    cyclooctane 0.07
    cyclopentanol 16.29
    tetrahydropyran 20.77
    tert-amyl methyl ether 6.41
    2,5,8-trioxanonane 31.29
    1-hexene 0.98
    2-isopropoxyethanol 18.38
    2,2,2-trifluoroethanol 5.36
    methyl butyrate 11.53

    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