Gancaonin C

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  • Identifiers

    CAS number
    124596-87-8

    Molecular formula
    C20H18O6

    SMILES
    C/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)/CO

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 42.67%
    Odorless 42.29%
    Spicy 33.44%
    Sweet 31.27%
    Vanilla 29.34%
    Fruity 28.38%
    Balsamic 26.31%
    Burnt 25.96%
    Bitter 25.08%
    Smoky 24.33%

     

    Flavor
    Bitter 91.91%
    Odorless 27.74%
    Bland 20.54%
    Sweet-like 20.44%
    Cedarleaf 19.79%
    Lovage 19.66%
    Parsley 19.61%
    Nitrile 19.33%
    Broom 19.2%
    Orange flower 19.17%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    10.03 (weak base)

    Molecular weight
    354.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1356°C

    Melting point expt.

    • 213 °C

    Flash point

    • 258.25 ˚C est.

  • Synonyms

    • Gancaonin C
    • 124596-87-8
    • 5,7-Dihydroxy-8-((E)-4-hydroxy-3-methyl-but-2-enyl)-3-(4-hydroxy-phenyl)-1-benzopyran-4-one
    • 5,7-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-3-(4-hydroxyphenyl)chromen-4-one
    • 5,7-dihydroxy-8-((E)-4-hydroxy-3-methylbut-2-enyl)-3-(4-hydroxyphenyl)chromen-4-one
    • RefChem:142379
    • 5,7,4'-Trihydroxy-8-(4-hydroxyprenyl)isoflavone
    • 5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3-(4-hydroxyphenyl)-4H-chromen-4-one
    • ZWQ7SXH5WZ
    • CHEBI:175546
    • DTXSID001318280
    • (E)-5,7-Dihydroxy-8-(4-hydroxy-3-methylbut-2-en-1-yl)-3-(4-hydroxyphenyl)-4H-chromen-4-one
    • LMPK12050197
    • 4',5,7-Trihydroxy-8-(4-hydroxyprenyl)isoflavone
    • 3-(4-Hydroxyphenyl)-8-(3-methyl-4-oxidanyl-but-2-enyl)-5,7-bis(oxidanyl)chromen-4-one
    • 5,7-Dihydroxy-8-(4-hydroxy-3-methyl-2-butenyl)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
    • 5,7-dihydroxy-8-[(E)-4-hydroxy-3-methyl-but-2-enyl]-3-(4-hydroxyphenyl)chromen-4-one
    • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-(4-hydroxyphenyl)-
    • 5,7-Dihydroxy-8-[(2E)-4-hydroxy-3-methyl-2-buten-1-yl]-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
    • 5,7-Dihydroxy-8-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
    • 124596-87-8

  • Applications

    Gancaonin C, CAS 124596-87-8, is a natural flavonoid that may be used as a building block in the synthesis of flavonoid derivatives for pharmaceutical research; it is used as a reference standard in phytochemical analysis; it is being considered for potential bioactivity in drug-discovery research and may be evaluated for cosmetic applications as an antioxidant or stabilizing ingredient in formulations; it may also serve as a starting material for agricultural and plant-science studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.12
    methanol 3.79
    isopropanol 3.75
    water 0.0
    ethyl acetate 1.53
    n-propanol 6.27
    acetone 7.11
    n-butanol 4.13
    acetonitrile 0.97
    DMF 32.69
    toluene 0.27
    isobutanol 3.18
    1,4-dioxane 8.11
    methyl acetate 3.42
    THF 51.21
    2-butanone 12.81
    n-pentanol 2.76
    sec-butanol 4.92
    n-hexane 0.01
    ethylene glycol 2.85
    NMP 22.37
    cyclohexane 0.01
    DMSO 169.92
    n-butyl acetate 1.14
    n-octanol 0.64
    chloroform 0.15
    n-propyl acetate 1.37
    acetic acid 6.98
    dichloromethane 0.17
    cyclohexanone 11.89
    propylene glycol 8.19
    isopropyl acetate 1.17
    DMAc 59.38
    2-ethoxyethanol 17.75
    isopentanol 3.16
    n-heptane 0.01
    ethyl formate 1.47
    1,2-dichloroethane 0.4
    n-hexanol 1.16
    2-methoxyethanol 50.37
    isobutyl acetate 0.77
    tetrachloromethane 0.03
    n-pentyl acetate 1.23
    transcutol 44.82
    n-heptanol 0.96
    ethylbenzene 0.14
    MIBK 2.28
    2-propoxyethanol 15.93
    tert-butanol 4.06
    MTBE 1.21
    2-butoxyethanol 7.44
    propionic acid 4.24
    o-xylene 0.2
    formic acid 3.68
    diethyl ether 0.78
    m-xylene 0.16
    p-xylene 0.19
    chlorobenzene 0.17
    dimethyl carbonate 2.08
    n-octane 0.01
    formamide 7.45
    cyclopentanone 25.58
    2-pentanone 4.71
    anisole 1.06
    cyclopentyl methyl ether 2.78
    gamma-butyrolactone 15.57
    1-methoxy-2-propanol 33.48
    pyridine 6.51
    3-pentanone 2.57
    furfural 9.99
    n-dodecane 0.01
    diethylene glycol 15.93
    diisopropyl ether 0.14
    tert-amyl alcohol 4.39
    acetylacetone 6.76
    n-hexadecane 0.01
    acetophenone 2.0
    methyl propionate 3.21
    isopentyl acetate 1.53
    trichloroethylene 1.19
    n-nonanol 0.85
    cyclohexanol 2.65
    benzyl alcohol 2.54
    2-ethylhexanol 0.66
    isooctanol 0.92
    dipropyl ether 0.69
    1,2-dichlorobenzene 0.17
    ethyl lactate 2.56
    propylene carbonate 2.85
    n-methylformamide 9.46
    2-pentanol 1.7
    n-pentane 0.01
    1-propoxy-2-propanol 9.6
    1-methoxy-2-propyl acetate 5.41
    2-(2-methoxypropoxy) propanol 10.21
    mesitylene 0.08
    ε-caprolactone 8.14
    p-cymene 0.15
    epichlorohydrin 22.1
    1,1,1-trichloroethane 0.19
    2-aminoethanol 7.44
    morpholine-4-carbaldehyde 27.12
    sulfolane 46.66
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 7.64
    n-hexyl acetate 1.66
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 13.36
    sec-butyl acetate 0.92
    tert-butyl acetate 1.92
    decalin 0.01
    glycerin 21.79
    diglyme 24.8
    acrylic acid 4.7
    isopropyl myristate 0.72
    n-butyric acid 4.15
    acetyl acetate 0.85
    di(2-ethylhexyl) phthalate 1.43
    ethyl propionate 1.24
    nitromethane 15.98
    1,2-diethoxyethane 3.81
    benzonitrile 0.95
    trioctyl phosphate 0.94
    1-bromopropane 0.18
    gamma-valerolactone 48.83
    n-decanol 0.62
    triethyl phosphate 0.93
    4-methyl-2-pentanol 0.9
    propionitrile 1.45
    vinylene carbonate 2.09
    1,1,2-trichlorotrifluoroethane 21.75
    DMS 2.03
    cumene 0.1
    2-octanol 0.54
    2-hexanone 3.17
    octyl acetate 1.09
    limonene 0.24
    1,2-dimethoxyethane 20.69
    ethyl orthosilicate 0.82
    tributyl phosphate 1.12
    diacetone alcohol 11.5
    N,N-dimethylaniline 0.84
    acrylonitrile 2.81
    aniline 1.79
    1,3-propanediol 13.71
    bromobenzene 0.1
    dibromomethane 0.08
    1,1,2,2-tetrachloroethane 1.31
    2-methyl-cyclohexyl acetate 1.48
    tetrabutyl urea 2.2
    diisobutyl methanol 0.52
    2-phenylethanol 1.96
    styrene 0.14
    dioctyl adipate 1.8
    dimethyl sulfate 6.23
    ethyl butyrate 0.99
    methyl lactate 7.37
    butyl lactate 3.02
    diethyl carbonate 0.64
    propanediol butyl ether 7.72
    triethyl orthoformate 1.29
    p-tert-butyltoluene 0.15
    methyl 4-tert-butylbenzoate 3.42
    morpholine 24.13
    tert-butylamine 0.69
    n-dodecanol 0.43
    dimethoxymethane 15.72
    ethylene carbonate 1.59
    cyrene 9.32
    2-ethoxyethyl acetate 3.49
    2-ethylhexyl acetate 0.9
    1,2,4-trichlorobenzene 0.43
    4-methylpyridine 3.39
    dibutyl ether 0.67
    2,6-dimethyl-4-heptanol 0.52
    DEF 6.11
    dimethyl isosorbide 12.78
    tetrachloroethylene 0.54
    eugenol 4.46
    triacetin 3.3
    span 80 6.31
    1,4-butanediol 3.07
    1,1-dichloroethane 0.2
    2-methyl-1-pentanol 2.46
    methyl formate 5.08
    2-methyl-1-butanol 3.59
    n-decane 0.02
    butyronitrile 1.12
    3,7-dimethyl-1-octanol 0.88
    1-chlorooctane 0.11
    1-chlorotetradecane 0.06
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 4.62
    tetrahydropyran 4.37
    tert-amyl methyl ether 1.32
    2,5,8-trioxanonane 17.11
    1-hexene 0.08
    2-isopropoxyethanol 8.42
    2,2,2-trifluoroethanol 1.61
    methyl butyrate 2.33

    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