1-Isomangostin

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  • Identifiers

    CAS number
    19275-44-6

    Molecular formula
    C24H26O6

    SMILES
    CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(CC4)(C)C)O)O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 47.58%
    Spicy 44.62%
    Woody 41.97%
    Dry 31.22%
    Fruity 29.65%
    Smoky 27.64%
    Leathery 26.14%
    Burnt 26.13%
    Animal 24.53%
    Musk 22.39%

     

    Flavor
    Bitter 82.73%
    Parsley 21.21%
    Cedarleaf 20.3%
    Bland 19.99%
    Lovage 19.64%
    Eugenol 19.25%
    Ripe apricot 19.2%
    Red fruit 19.07%
    Thymol 18.53%
    Heather 18.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    9.82 (weak base)

    Molecular weight
    410.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1213°C

    Melting point expt.

    • 245 - 249 °C

    Flash point

    • 229.66 ˚C est.

  • Synonyms

    • 1-Isomangostin
    • 19275-44-6
    • 5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one
    • CHEBI:636
    • DTXSID50415165
    • 5,9-DIHYDROXY-10-METHOXY-2,2-DIMETHYL-11-(3-METHYLBUT-2-EN-1-YL)-2,3,4,12-TETRAHYDRO-1,7-DIOXATETRAPHEN-12-ONE
    • 5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano(2,3-a)xanthen-12-one
    • RefChem:76122
    • DTXCID40366016
    • 2H,12H-Pyrano[2,3-a]xanthen-12-one,3,4-dihydro-5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methyl-2-butenyl)-
    • 5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one
    • I-Isomangostin
    • CHEMBL481309
    • orb1297144
    • SCHEMBL13795112
    • SCHEMBL31512161
    • HY-N8362
    • MFCD00951580
    • AKOS040760889
    • EBC-616735
    • FI40311
    • FS-8230
    • DA-59934
    • CS-0143566
    • 275I446
    • Q27105323
    • 19275-44-6

  • Applications

    1-Isomangostin (CAS 19275-44-6) is a natural xanthone isolated from mangosteen and is of interest for its biological activities and potential applications across several industries. In cosmetics and personal care, it is evaluated as an antioxidant and anti-inflammatory active ingredient that could be incorporated into creams or serums; in pharmaceutical research, it serves as a scaffold for the development of xanthone-based derivatives with antimicrobial and anti-inflammatory activities; in nutraceutical/functional food research, it is studied for its antioxidant properties and potential inclusion in botanical health products; it is also used as an analytical reference material and a target for method development in xanthone profiling from botanical sources; additionally, it can function as an intermediate in the synthesis of other mangostin-type xanthones, supporting chemistry and materials research under appropriate regulatory conditions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.65
    methanol 10.34
    isopropanol 6.09
    water 0.02
    ethyl acetate 26.69
    n-propanol 10.03
    acetone 34.07
    n-butanol 7.67
    acetonitrile 17.57
    DMF 154.06
    toluene 6.61
    isobutanol 7.82
    1,4-dioxane 40.59
    methyl acetate 38.24
    THF 97.62
    2-butanone 36.24
    n-pentanol 6.42
    sec-butanol 6.79
    n-hexane 0.15
    ethylene glycol 8.09
    NMP 265.02
    cyclohexane 0.33
    DMSO 119.0
    n-butyl acetate 22.66
    n-octanol 3.57
    chloroform 130.12
    n-propyl acetate 23.19
    acetic acid 102.01
    dichloromethane 106.48
    cyclohexanone 64.37
    propylene glycol 12.76
    isopropyl acetate 18.01
    DMAc 217.25
    2-ethoxyethanol 31.7
    isopentanol 7.84
    n-heptane 0.18
    ethyl formate 23.72
    1,2-dichloroethane 49.84
    n-hexanol 5.53
    2-methoxyethanol 62.03
    isobutyl acetate 17.7
    tetrachloromethane 5.56
    n-pentyl acetate 17.63
    transcutol 157.63
    n-heptanol 4.71
    ethylbenzene 2.99
    MIBK 15.93
    2-propoxyethanol 52.87
    tert-butanol 7.44
    MTBE 6.38
    2-butoxyethanol 30.62
    propionic acid 37.97
    o-xylene 4.4
    formic acid 35.91
    diethyl ether 5.82
    m-xylene 4.55
    p-xylene 5.1
    chlorobenzene 18.66
    dimethyl carbonate 51.59
    n-octane 0.1
    formamide 47.18
    cyclopentanone 107.54
    2-pentanone 23.7
    anisole 13.77
    cyclopentyl methyl ether 24.16
    gamma-butyrolactone 168.47
    1-methoxy-2-propanol 46.51
    pyridine 52.59
    3-pentanone 20.9
    furfural 126.31
    n-dodecane 0.14
    diethylene glycol 51.25
    diisopropyl ether 1.93
    tert-amyl alcohol 7.59
    acetylacetone 50.7
    n-hexadecane 0.17
    acetophenone 28.43
    methyl propionate 43.65
    isopentyl acetate 23.35
    trichloroethylene 198.47
    n-nonanol 4.15
    cyclohexanol 10.4
    benzyl alcohol 19.73
    2-ethylhexanol 4.67
    isooctanol 4.75
    dipropyl ether 5.62
    1,2-dichlorobenzene 23.21
    ethyl lactate 24.72
    propylene carbonate 83.67
    n-methylformamide 58.55
    2-pentanol 4.27
    n-pentane 0.14
    1-propoxy-2-propanol 32.74
    1-methoxy-2-propyl acetate 51.04
    2-(2-methoxypropoxy) propanol 45.43
    mesitylene 2.32
    ε-caprolactone 74.22
    p-cymene 3.4
    epichlorohydrin 174.49
    1,1,1-trichloroethane 38.82
    2-aminoethanol 13.38
    morpholine-4-carbaldehyde 206.82
    sulfolane 237.77
    2,2,4-trimethylpentane 0.24
    2-methyltetrahydrofuran 36.46
    n-hexyl acetate 19.13
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 50.15
    sec-butyl acetate 15.33
    tert-butyl acetate 20.48
    decalin 0.37
    glycerin 35.22
    diglyme 96.2
    acrylic acid 56.72
    isopropyl myristate 7.63
    n-butyric acid 39.79
    acetyl acetate 32.59
    di(2-ethylhexyl) phthalate 17.88
    ethyl propionate 21.97
    nitromethane 173.93
    1,2-diethoxyethane 22.44
    benzonitrile 24.33
    trioctyl phosphate 9.78
    1-bromopropane 10.62
    gamma-valerolactone 205.74
    n-decanol 2.98
    triethyl phosphate 16.57
    4-methyl-2-pentanol 3.7
    propionitrile 15.54
    vinylene carbonate 87.2
    1,1,2-trichlorotrifluoroethane 193.29
    DMS 47.66
    cumene 2.43
    2-octanol 2.66
    2-hexanone 17.64
    octyl acetate 11.14
    limonene 4.11
    1,2-dimethoxyethane 48.81
    ethyl orthosilicate 13.7
    tributyl phosphate 13.21
    diacetone alcohol 35.49
    N,N-dimethylaniline 11.51
    acrylonitrile 31.87
    aniline 18.73
    1,3-propanediol 19.98
    bromobenzene 18.02
    dibromomethane 39.99
    1,1,2,2-tetrachloroethane 130.19
    2-methyl-cyclohexyl acetate 21.86
    tetrabutyl urea 18.87
    diisobutyl methanol 3.35
    2-phenylethanol 21.1
    styrene 4.08
    dioctyl adipate 19.34
    dimethyl sulfate 110.8
    ethyl butyrate 18.86
    methyl lactate 53.18
    butyl lactate 25.06
    diethyl carbonate 16.71
    propanediol butyl ether 29.54
    triethyl orthoformate 17.51
    p-tert-butyltoluene 3.16
    methyl 4-tert-butylbenzoate 34.1
    morpholine 61.94
    tert-butylamine 2.58
    n-dodecanol 2.17
    dimethoxymethane 65.13
    ethylene carbonate 61.44
    cyrene 66.17
    2-ethoxyethyl acetate 43.08
    2-ethylhexyl acetate 18.03
    1,2,4-trichlorobenzene 43.19
    4-methylpyridine 45.23
    dibutyl ether 4.21
    2,6-dimethyl-4-heptanol 3.35
    DEF 45.94
    dimethyl isosorbide 96.53
    tetrachloroethylene 59.39
    eugenol 35.9
    triacetin 49.17
    span 80 32.96
    1,4-butanediol 7.42
    1,1-dichloroethane 35.65
    2-methyl-1-pentanol 7.13
    methyl formate 53.11
    2-methyl-1-butanol 8.54
    n-decane 0.21
    butyronitrile 12.46
    3,7-dimethyl-1-octanol 4.91
    1-chlorooctane 1.7
    1-chlorotetradecane 0.81
    n-nonane 0.16
    undecane 0.17
    tert-butylcyclohexane 0.31
    cyclooctane 0.12
    cyclopentanol 17.55
    tetrahydropyran 20.54
    tert-amyl methyl ether 6.62
    2,5,8-trioxanonane 70.89
    1-hexene 1.04
    2-isopropoxyethanol 21.45
    2,2,2-trifluoroethanol 38.62
    methyl butyrate 29.68

    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