Swertiajaponin

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  • Identifiers

    CAS number
    6980-25-2

    Molecular formula
    C22H22O11

    SMILES
    COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 73.47%
    Phenolic 35.36%
    Vanilla 34.83%
    Burnt 24.78%
    Sweet 23.08%
    Milky 22.66%
    Smoky 22.62%
    Savory 21.05%
    Bitter 20.13%
    Creamy 19.86%

     

    Flavor
    Bitter 82.55%
    Odorless 34.51%
    Bland 31.44%
    Sweet-like 25.97%
    Cedarleaf 20.25%
    Parsley 19.65%
    Eugenol 19.63%
    Lovage 19.41%
    Very mild 19.25%
    Nitrile 18.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    7.92 (neutral)

    Molecular weight
    462.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3677°C

    Flash point

    • 314.53 ˚C est.

  • Synonyms

    • Swertiajaponin
    • 6980-25-2
    • 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
    • 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one
    • RefChem:186894
    • CHEBI:9369
    • Leucanthoside
    • C10187
    • 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-oneertiajaponin
    • 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
    • AC1L9D6B
    • SureCN4783737
    • orb1684191
    • SCHEMBL4783737
    • CHEMBL4160301
    • SCHEMBL29613900
    • DTXSID90990062
    • HY-N2204
    • MSK174478
    • AKOS037515193
    • EBC-616881
    • 4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-
    • 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
    • DA-78129
    • FS157211
    • MS-28491
    • CS-0019510
    • 5,3',4'-trihydroxy-7-methoxyflavone-6-C-beta-D-glucoside
    • (1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-6-yl]-D-glucitol
    • 1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-6-yl]hexitol
    • Swertiajaponin4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5 -hydroxy-7-methoxy-; 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-oneertiajaponin
    • 6980-25-2

  • Applications

    Swertiajaponin (CAS 6980-25-2) is a natural product primarily studied as an intermediate and building block for organic synthesis in pharmaceutical development; it is also evaluated as a potential bioactive ingredient for cosmetics/personal care formulations in research settings; it can serve as a reference standard or QC material in analytical workflows for natural product characterization; as an intermediate it may participate in industrial synthesis to prepare more complex derivatives; it is occasionally explored in materials research and related chemistries, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.87
    methanol 10.49
    isopropanol 0.91
    water 0.09
    ethyl acetate 0.09
    n-propanol 2.56
    acetone 1.0
    n-butanol 0.63
    acetonitrile 0.1
    DMF 26.91
    toluene 0.02
    isobutanol 0.47
    1,4-dioxane 2.06
    methyl acetate 0.29
    THF 4.23
    2-butanone 0.87
    n-pentanol 0.31
    sec-butanol 0.74
    n-hexane 0.0
    ethylene glycol 19.59
    NMP 23.18
    cyclohexane 0.01
    DMSO 76.2
    n-butyl acetate 0.06
    n-octanol 0.2
    chloroform 0.01
    n-propyl acetate 0.07
    acetic acid 8.34
    dichloromethane 0.02
    cyclohexanone 0.96
    propylene glycol 15.41
    isopropyl acetate 0.05
    DMAc 22.35
    2-ethoxyethanol 11.5
    isopentanol 0.23
    n-heptane 0.01
    ethyl formate 0.33
    1,2-dichloroethane 0.03
    n-hexanol 0.13
    2-methoxyethanol 54.65
    isobutyl acetate 0.02
    tetrachloromethane 0.01
    n-pentyl acetate 0.12
    transcutol 6.79
    n-heptanol 0.25
    ethylbenzene 0.01
    MIBK 0.09
    2-propoxyethanol 4.22
    tert-butanol 0.35
    MTBE 0.06
    2-butoxyethanol 2.78
    propionic acid 1.81
    o-xylene 0.02
    formic acid 31.06
    diethyl ether 0.11
    m-xylene 0.01
    p-xylene 0.01
    chlorobenzene 0.01
    dimethyl carbonate 0.51
    n-octane 0.0
    formamide 30.06
    cyclopentanone 2.75
    2-pentanone 0.27
    anisole 0.05
    cyclopentyl methyl ether 0.27
    gamma-butyrolactone 3.53
    1-methoxy-2-propanol 15.2
    pyridine 0.54
    3-pentanone 0.18
    furfural 2.78
    n-dodecane 0.0
    diethylene glycol 11.16
    diisopropyl ether 0.01
    tert-amyl alcohol 0.34
    acetylacetone 0.45
    n-hexadecane 0.0
    acetophenone 0.1
    methyl propionate 0.37
    isopentyl acetate 0.05
    trichloroethylene 0.05
    n-nonanol 0.23
    cyclohexanol 0.31
    benzyl alcohol 0.21
    2-ethylhexanol 0.05
    isooctanol 0.13
    dipropyl ether 0.1
    1,2-dichlorobenzene 0.01
    ethyl lactate 0.54
    propylene carbonate 0.41
    n-methylformamide 12.53
    2-pentanol 0.17
    n-pentane 0.0
    1-propoxy-2-propanol 1.67
    1-methoxy-2-propyl acetate 0.39
    2-(2-methoxypropoxy) propanol 1.92
    mesitylene 0.01
    ε-caprolactone 0.97
    p-cymene 0.01
    epichlorohydrin 1.65
    1,1,1-trichloroethane 0.01
    2-aminoethanol 21.62
    morpholine-4-carbaldehyde 20.87
    sulfolane 14.56
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.65
    n-hexyl acetate 0.16
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.49
    sec-butyl acetate 0.03
    tert-butyl acetate 0.08
    decalin 0.0
    glycerin 46.95
    diglyme 6.04
    acrylic acid 3.01
    isopropyl myristate 0.05
    n-butyric acid 0.75
    acetyl acetate 0.06
    di(2-ethylhexyl) phthalate 0.13
    ethyl propionate 0.07
    nitromethane 6.85
    1,2-diethoxyethane 0.3
    benzonitrile 0.04
    trioctyl phosphate 0.12
    1-bromopropane 0.02
    gamma-valerolactone 14.19
    n-decanol 0.14
    triethyl phosphate 0.09
    4-methyl-2-pentanol 0.05
    propionitrile 0.12
    vinylene carbonate 0.35
    1,1,2-trichlorotrifluoroethane 6.66
    DMS 0.17
    cumene 0.01
    2-octanol 0.11
    2-hexanone 0.14
    octyl acetate 0.12
    limonene 0.02
    1,2-dimethoxyethane 4.8
    ethyl orthosilicate 0.08
    tributyl phosphate 0.1
    diacetone alcohol 1.04
    N,N-dimethylaniline 0.06
    acrylonitrile 0.29
    aniline 0.11
    1,3-propanediol 15.96
    bromobenzene 0.0
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.06
    2-methyl-cyclohexyl acetate 0.07
    tetrabutyl urea 0.28
    diisobutyl methanol 0.03
    2-phenylethanol 0.12
    styrene 0.01
    dioctyl adipate 0.17
    dimethyl sulfate 1.87
    ethyl butyrate 0.07
    methyl lactate 3.3
    butyl lactate 0.53
    diethyl carbonate 0.05
    propanediol butyl ether 3.39
    triethyl orthoformate 0.13
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.4
    morpholine 6.36
    tert-butylamine 0.06
    n-dodecanol 0.08
    dimethoxymethane 5.78
    ethylene carbonate 0.23
    cyrene 3.44
    2-ethoxyethyl acetate 0.35
    2-ethylhexyl acetate 0.03
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.15
    dibutyl ether 0.08
    2,6-dimethyl-4-heptanol 0.03
    DEF 1.0
    dimethyl isosorbide 2.03
    tetrachloroethylene 0.06
    eugenol 0.63
    triacetin 0.39
    span 80 1.62
    1,4-butanediol 3.06
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.13
    methyl formate 5.06
    2-methyl-1-butanol 0.32
    n-decane 0.01
    butyronitrile 0.07
    3,7-dimethyl-1-octanol 0.07
    1-chlorooctane 0.02
    1-chlorotetradecane 0.01
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.95
    tetrahydropyran 0.51
    tert-amyl methyl ether 0.09
    2,5,8-trioxanonane 4.17
    1-hexene 0.01
    2-isopropoxyethanol 1.9
    2,2,2-trifluoroethanol 2.36
    methyl butyrate 0.15

    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