3-Isomangostin

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  • Identifiers

    CAS number
    19275-46-8

    Molecular formula
    C24H26O6

    SMILES
    CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(CC4)(C)C)O)O)OC)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 47.02%
    Spicy 44.4%
    Woody 42.37%
    Dry 31.19%
    Fruity 29.79%
    Smoky 27.26%
    Leathery 26.04%
    Burnt 25.98%
    Animal 24.34%
    Musk 22.8%

     

    Flavor
    Bitter 81.88%
    Parsley 21.2%
    Cedarleaf 20.24%
    Bland 19.83%
    Lovage 19.68%
    Eugenol 19.25%
    Ripe apricot 19.22%
    Red fruit 19.04%
    Thymol 18.53%
    Heather 18.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    9.92 (weak base)

    Molecular weight
    410.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1137°C

    Melting point expt.

    • 155 - 160 °C

    Flash point

    • 235.7 ˚C est.

  • Synonyms

    • 3-isomangostin
    • 19275-46-8
    • 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
    • 2RCN2CT95D
    • DTXSID701317245
    • 5,9-DIHYDROXY-8-METHOXY-2,2-DIMETHYL-7-(3-METHYLBUT-2-EN-1-YL)-2,3,4,6-TETRAHYDRO-1,11-DIOXATETRACEN-6-ONE
    • 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano(3,2-b)xanthen-6-one
    • RefChem:94483
    • DTXCID401747069
    • CHEMBL464119
    • 2H,6H-Pyrano[3,2-b]xanthen-6-one, 3,4-dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-
    • 3,4-dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2h,6h-pyrano[3,2-b]xanthen-6-one
    • MFCD10566618
    • 5,9-Dihydroxy-8-Methoxy-2,2-Dimethyl-7-(3-Methylbut-2-En-1-Yl)-3,4-Dihydro-2h,6h-Pyrano[3,2-B]xanthen-6-One
    • orb1304665
    • SCHEMBL15006537
    • SCHEMBL30886691
    • SCHEMBL31011236
    • CHEBI:175290
    • HY-N6845
    • BDBM50509698
    • AKOS030573566
    • EBC-510462
    • MS-27078
    • PD125098
    • CS-0027793
    • 275I468
    • Q27463227
    • 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one
    • 8-METHOXY-2,2-DIMETHYL-7-(3-METHYLBUT-2-ENYL)-5,9-BIS(OXIDANYL)-3,4-DIHYDROPYRANO(3,2-B)XANTHEN-6-ONE
    • 19275-46-8

  • Applications

    3-Isomangostin (CAS 19275-46-8) is a natural xanthone derivative of interest in cosmetics and pharmaceutical research. In cosmetics and personal care, it is often evaluated for antioxidant activity and potential skin-benefit properties as a bioactive cosmetic ingredient. In pharmaceuticals and medicinal chemistry, it is studied as a bioactive lead and scaffold for xanthone-based drug discovery, with reported antimicrobial and anti-inflammatory activities in preclinical studies. In industrial chemistry, it can serve as a synthetic intermediate for the preparation of related xanthone derivatives in research settings. In materials science, it has potential as an antioxidant additive or stabilizer for polymers or coatings, and may be explored in specialty coatings or inks as part of formulation studies, though these applications are exploratory. Its use is typically subject to formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.1
    methanol 8.35
    isopropanol 5.18
    water 0.01
    ethyl acetate 27.86
    n-propanol 8.71
    acetone 30.46
    n-butanol 6.66
    acetonitrile 15.15
    DMF 145.49
    toluene 6.25
    isobutanol 6.98
    1,4-dioxane 36.59
    methyl acetate 37.51
    THF 89.91
    2-butanone 33.96
    n-pentanol 5.11
    sec-butanol 5.81
    n-hexane 0.13
    ethylene glycol 6.35
    NMP 257.64
    cyclohexane 0.3
    DMSO 108.97
    n-butyl acetate 20.13
    n-octanol 2.64
    chloroform 129.94
    n-propyl acetate 20.62
    acetic acid 92.44
    dichloromethane 110.04
    cyclohexanone 59.06
    propylene glycol 10.23
    isopropyl acetate 17.5
    DMAc 210.18
    2-ethoxyethanol 27.21
    isopentanol 6.73
    n-heptane 0.15
    ethyl formate 21.56
    1,2-dichloroethane 49.3
    n-hexanol 4.37
    2-methoxyethanol 55.01
    isobutyl acetate 15.21
    tetrachloromethane 5.52
    n-pentyl acetate 14.91
    transcutol 137.83
    n-heptanol 3.66
    ethylbenzene 2.48
    MIBK 14.55
    2-propoxyethanol 47.51
    tert-butanol 6.46
    MTBE 5.93
    2-butoxyethanol 25.47
    propionic acid 34.71
    o-xylene 3.99
    formic acid 32.86
    diethyl ether 5.49
    m-xylene 4.15
    p-xylene 4.24
    chlorobenzene 18.17
    dimethyl carbonate 53.13
    n-octane 0.08
    formamide 42.28
    cyclopentanone 99.84
    2-pentanone 22.17
    anisole 12.2
    cyclopentyl methyl ether 22.22
    gamma-butyrolactone 165.84
    1-methoxy-2-propanol 41.03
    pyridine 50.62
    3-pentanone 20.09
    furfural 119.37
    n-dodecane 0.11
    diethylene glycol 45.19
    diisopropyl ether 1.84
    tert-amyl alcohol 6.58
    acetylacetone 49.62
    n-hexadecane 0.13
    acetophenone 24.45
    methyl propionate 44.46
    isopentyl acetate 20.55
    trichloroethylene 204.19
    n-nonanol 3.11
    cyclohexanol 8.95
    benzyl alcohol 16.66
    2-ethylhexanol 3.81
    isooctanol 3.75
    dipropyl ether 5.05
    1,2-dichlorobenzene 22.75
    ethyl lactate 21.79
    propylene carbonate 77.77
    n-methylformamide 54.76
    2-pentanol 3.62
    n-pentane 0.13
    1-propoxy-2-propanol 29.46
    1-methoxy-2-propyl acetate 49.21
    2-(2-methoxypropoxy) propanol 40.35
    mesitylene 2.09
    ε-caprolactone 70.48
    p-cymene 2.87
    epichlorohydrin 168.67
    1,1,1-trichloroethane 39.08
    2-aminoethanol 10.94
    morpholine-4-carbaldehyde 191.8
    sulfolane 224.11
    2,2,4-trimethylpentane 0.22
    2-methyltetrahydrofuran 35.42
    n-hexyl acetate 15.69
    isooctane 0.13
    2-(2-butoxyethoxy)ethanol 42.15
    sec-butyl acetate 13.94
    tert-butyl acetate 19.3
    decalin 0.32
    glycerin 30.33
    diglyme 87.06
    acrylic acid 52.79
    isopropyl myristate 6.47
    n-butyric acid 36.09
    acetyl acetate 33.51
    di(2-ethylhexyl) phthalate 15.3
    ethyl propionate 20.11
    nitromethane 175.33
    1,2-diethoxyethane 20.03
    benzonitrile 21.32
    trioctyl phosphate 8.08
    1-bromopropane 10.15
    gamma-valerolactone 193.86
    n-decanol 2.21
    triethyl phosphate 15.07
    4-methyl-2-pentanol 3.16
    propionitrile 13.81
    vinylene carbonate 81.81
    1,1,2-trichlorotrifluoroethane 187.03
    DMS 45.82
    cumene 1.98
    2-octanol 2.04
    2-hexanone 14.99
    octyl acetate 9.34
    limonene 3.62
    1,2-dimethoxyethane 43.5
    ethyl orthosilicate 12.33
    tributyl phosphate 11.2
    diacetone alcohol 32.6
    N,N-dimethylaniline 9.84
    acrylonitrile 29.34
    aniline 17.57
    1,3-propanediol 16.98
    bromobenzene 17.64
    dibromomethane 39.97
    1,1,2,2-tetrachloroethane 130.65
    2-methyl-cyclohexyl acetate 19.26
    tetrabutyl urea 15.93
    diisobutyl methanol 2.86
    2-phenylethanol 18.19
    styrene 3.41
    dioctyl adipate 16.83
    dimethyl sulfate 115.49
    ethyl butyrate 17.09
    methyl lactate 50.28
    butyl lactate 21.31
    diethyl carbonate 15.38
    propanediol butyl ether 22.96
    triethyl orthoformate 16.0
    p-tert-butyltoluene 2.71
    methyl 4-tert-butylbenzoate 30.29
    morpholine 57.35
    tert-butylamine 2.24
    n-dodecanol 1.62
    dimethoxymethane 61.56
    ethylene carbonate 57.94
    cyrene 58.13
    2-ethoxyethyl acetate 39.02
    2-ethylhexyl acetate 16.15
    1,2,4-trichlorobenzene 41.93
    4-methylpyridine 43.21
    dibutyl ether 3.49
    2,6-dimethyl-4-heptanol 2.86
    DEF 43.38
    dimethyl isosorbide 87.82
    tetrachloroethylene 58.42
    eugenol 31.46
    triacetin 44.55
    span 80 27.87
    1,4-butanediol 5.92
    1,1-dichloroethane 35.09
    2-methyl-1-pentanol 5.72
    methyl formate 50.23
    2-methyl-1-butanol 7.42
    n-decane 0.16
    butyronitrile 10.68
    3,7-dimethyl-1-octanol 3.93
    1-chlorooctane 1.36
    1-chlorotetradecane 0.62
    n-nonane 0.12
    undecane 0.13
    tert-butylcyclohexane 0.26
    cyclooctane 0.11
    cyclopentanol 15.22
    tetrahydropyran 19.09
    tert-amyl methyl ether 6.17
    2,5,8-trioxanonane 63.02
    1-hexene 0.85
    2-isopropoxyethanol 18.68
    2,2,2-trifluoroethanol 36.77
    methyl butyrate 26.53

    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