Gancaonin B

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  • Identifiers

    CAS number
    124596-86-7

    Molecular formula
    C21H20O6

    SMILES
    CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)OC)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 59.33%
    Spicy 48.81%
    Smoky 37.16%
    Woody 35.24%
    Burnt 32.55%
    Medicinal 29.22%
    Odorless 28.26%
    Dry 27.14%
    Sweet 26.49%
    Balsamic 25.01%

     

    Flavor
    Bitter 90.61%
    Parsley 20.37%
    Cedarleaf 20.18%
    Lovage 19.85%
    Bland 19.43%
    Eugenol 19.09%
    Odorless 18.92%
    Nitrile 18.52%
    Sweet-like 18.51%
    Ripe apricot 18.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    9.88 (weak base)

    Molecular weight
    368.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    920°C

    Melting point expt.

    • 206 - 209 °C

    Flash point

    • 236.1 ˚C est.

  • Synonyms

    • Gancaonin B
    • 124596-86-7
    • DTXSID60154437
    • 5,7-Dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one
    • 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
    • RefChem:142378
    • DTXCID4076928
    • 5,7,3'-Trihydroxy-4'-methoxy-6-prenylisoflavone
    • 5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
    • 3L57FWA9B5
    • SCHEMBL1170939
    • CHEBI:175730
    • LMPK12050262
    • 3',5,7-Trihydroxy-4'-methoxy-6-prenylisoflavone
    • 3-(4-Methoxy-3-oxidanyl-phenyl)-6-(3-methylbut-2-enyl)-5,7-(bix(oxidanyl)chromen--4one
    • 5,7-dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)-6-(3-methylbut-2-enyl)chromen-4-one
    • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-
    • 5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
    • 5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one
    • 124596-86-7

  • Applications

    Gancaonin B (CAS 124596-86-7) is a prenylated flavonoid commonly encountered as an intermediate in organic synthesis; it is often evaluated as a synthetic building block for pharmaceutical lead compounds; in cosmetics and personal care, it may be investigated for antioxidant activity and as a potential fragrance-related ingredient; in coatings and inks, it may serve as an intermediate for specialty chemicals; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.48
    methanol 0.64
    isopropanol 0.66
    water 0.0
    ethyl acetate 0.76
    n-propanol 1.1
    acetone 2.14
    n-butanol 0.76
    acetonitrile 0.7
    DMF 21.0
    toluene 0.2
    isobutanol 0.78
    1,4-dioxane 5.63
    methyl acetate 2.19
    THF 21.99
    2-butanone 3.68
    n-pentanol 0.95
    sec-butanol 0.99
    n-hexane 0.01
    ethylene glycol 1.22
    NMP 27.61
    cyclohexane 0.01
    DMSO 71.22
    n-butyl acetate 1.04
    n-octanol 0.44
    chloroform 0.5
    n-propyl acetate 1.2
    acetic acid 4.44
    dichloromethane 0.62
    cyclohexanone 5.39
    propylene glycol 3.33
    isopropyl acetate 0.75
    DMAc 36.21
    2-ethoxyethanol 7.9
    isopentanol 0.84
    n-heptane 0.02
    ethyl formate 0.72
    1,2-dichloroethane 0.75
    n-hexanol 0.51
    2-methoxyethanol 17.55
    isobutyl acetate 1.06
    tetrachloromethane 0.04
    n-pentyl acetate 1.22
    transcutol 48.49
    n-heptanol 0.63
    ethylbenzene 0.12
    MIBK 1.1
    2-propoxyethanol 10.4
    tert-butanol 1.42
    MTBE 0.68
    2-butoxyethanol 5.4
    propionic acid 2.47
    o-xylene 0.16
    formic acid 2.15
    diethyl ether 0.32
    m-xylene 0.14
    p-xylene 0.24
    chlorobenzene 0.28
    dimethyl carbonate 2.18
    n-octane 0.01
    formamide 4.37
    cyclopentanone 13.98
    2-pentanone 1.3
    anisole 0.99
    cyclopentyl methyl ether 1.66
    gamma-butyrolactone 16.4
    1-methoxy-2-propanol 12.61
    pyridine 4.37
    3-pentanone 1.2
    furfural 12.15
    n-dodecane 0.01
    diethylene glycol 12.52
    diisopropyl ether 0.11
    tert-amyl alcohol 1.36
    acetylacetone 3.91
    n-hexadecane 0.01
    acetophenone 1.94
    methyl propionate 1.86
    isopentyl acetate 1.56
    trichloroethylene 2.53
    n-nonanol 0.58
    cyclohexanol 0.88
    benzyl alcohol 1.68
    2-ethylhexanol 0.44
    isooctanol 0.66
    dipropyl ether 0.65
    1,2-dichlorobenzene 0.36
    ethyl lactate 2.22
    propylene carbonate 3.4
    n-methylformamide 4.38
    2-pentanol 0.43
    n-pentane 0.01
    1-propoxy-2-propanol 6.62
    1-methoxy-2-propyl acetate 5.01
    2-(2-methoxypropoxy) propanol 9.96
    mesitylene 0.09
    ε-caprolactone 5.2
    p-cymene 0.2
    epichlorohydrin 20.31
    1,1,1-trichloroethane 0.35
    2-aminoethanol 2.22
    morpholine-4-carbaldehyde 29.22
    sulfolane 51.34
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.85
    n-hexyl acetate 1.44
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 12.45
    sec-butyl acetate 0.87
    tert-butyl acetate 1.79
    decalin 0.01
    glycerin 12.33
    diglyme 24.65
    acrylic acid 3.84
    isopropyl myristate 0.71
    n-butyric acid 1.81
    acetyl acetate 0.9
    di(2-ethylhexyl) phthalate 1.65
    ethyl propionate 1.04
    nitromethane 13.44
    1,2-diethoxyethane 4.29
    benzonitrile 1.06
    trioctyl phosphate 0.91
    1-bromopropane 0.19
    gamma-valerolactone 36.72
    n-decanol 0.42
    triethyl phosphate 1.25
    4-methyl-2-pentanol 0.4
    propionitrile 0.81
    vinylene carbonate 2.91
    1,1,2-trichlorotrifluoroethane 22.21
    DMS 3.26
    cumene 0.12
    2-octanol 0.35
    2-hexanone 1.86
    octyl acetate 0.91
    limonene 0.24
    1,2-dimethoxyethane 11.81
    ethyl orthosilicate 1.14
    tributyl phosphate 1.18
    diacetone alcohol 7.02
    N,N-dimethylaniline 0.84
    acrylonitrile 1.83
    aniline 0.96
    1,3-propanediol 3.59
    bromobenzene 0.21
    dibromomethane 0.23
    1,1,2,2-tetrachloroethane 2.37
    2-methyl-cyclohexyl acetate 1.78
    tetrabutyl urea 2.15
    diisobutyl methanol 0.44
    2-phenylethanol 1.73
    styrene 0.14
    dioctyl adipate 2.02
    dimethyl sulfate 7.76
    ethyl butyrate 1.05
    methyl lactate 4.89
    butyl lactate 2.78
    diethyl carbonate 0.87
    propanediol butyl ether 6.63
    triethyl orthoformate 1.57
    p-tert-butyltoluene 0.21
    methyl 4-tert-butylbenzoate 3.98
    morpholine 10.66
    tert-butylamine 0.32
    n-dodecanol 0.3
    dimethoxymethane 8.42
    ethylene carbonate 1.86
    cyrene 11.81
    2-ethoxyethyl acetate 4.22
    2-ethylhexyl acetate 1.04
    1,2,4-trichlorobenzene 0.84
    4-methylpyridine 2.13
    dibutyl ether 0.57
    2,6-dimethyl-4-heptanol 0.44
    DEF 3.03
    dimethyl isosorbide 18.75
    tetrachloroethylene 0.81
    eugenol 4.97
    triacetin 4.86
    span 80 5.95
    1,4-butanediol 1.33
    1,1-dichloroethane 0.28
    2-methyl-1-pentanol 1.03
    methyl formate 3.22
    2-methyl-1-butanol 0.88
    n-decane 0.02
    butyronitrile 0.52
    3,7-dimethyl-1-octanol 0.65
    1-chlorooctane 0.11
    1-chlorotetradecane 0.07
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.02
    cyclooctane 0.0
    cyclopentanol 1.87
    tetrahydropyran 1.77
    tert-amyl methyl ether 0.71
    2,5,8-trioxanonane 17.97
    1-hexene 0.06
    2-isopropoxyethanol 5.04
    2,2,2-trifluoroethanol 1.41
    methyl butyrate 1.59

    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