Gancaonin A

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  • Identifiers

    CAS number
    27762-99-8

    Molecular formula
    C21H20O5

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

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 53.38%
    Spicy 47.83%
    Sweet 36.12%
    Woody 34.18%
    Smoky 31.67%
    Fruity 30.29%
    Medicinal 29.26%
    Herbal 27.97%
    Dry 26.79%
    Animal 26.19%

     

    Flavor
    Bitter 90.82%
    Parsley 19.86%
    Cedarleaf 19.72%
    Lovage 19.68%
    Heather 18.34%
    Nitrile 18.25%
    Broom 18.25%
    Ripe apricot 18.25%
    Genet 18.06%
    Red fruit 18.03%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    9.29 (weak base)

    Molecular weight
    352.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    830°C

    Melting point expt.

    • 213 - 217 °C

    Flash point

    • 214.28 ˚C est.

  • Synonyms

    • Gancaonin A
    • 27762-99-8
    • 5,7-dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
    • 5,7-Dihydroxy-4'-methoxy-6-prenylisoflavone
    • UR6DL4Q3CY
    • DTXSID001318197
    • RefChem:142377
    • DTXCID601747984
    • CHEMBL4453259
    • SCHEMBL572123
    • CHEBI:175515
    • BDBM50535080
    • LMPK12050225
    • 3-(4-Methoxyphenyl)-6-(3-methylbut-2-enyl)-5,7-bis(oxidanyl)chromen-4-one
    • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-
    • 5,7-Dihydroxy-3-(4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
    • 5,7-Dihydroxy-3-(4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one
    • 27762-99-8

  • Applications

    Gancaonin A, CAS 27762-99-8, is regarded as an organic synthesis intermediate and is being explored for fragrance applications in the perfumery industry, potentially as a fragrance component or fragrance precursor. In cosmetics and personal care, it is studied as an antioxidant and/or stabilizer for formulations. It is also viewed as a potentially useful molecular scaffold for pharmaceutical research and medicinal chemistry. Additionally, it may be evaluated as a synthesis intermediate or processing aid for polymer or plastic materials in materials manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.98
    methanol 1.02
    isopropanol 1.4
    water 0.0
    ethyl acetate 2.13
    n-propanol 2.01
    acetone 6.41
    n-butanol 1.35
    acetonitrile 1.66
    DMF 27.37
    toluene 1.3
    isobutanol 1.67
    1,4-dioxane 13.22
    methyl acetate 5.17
    THF 50.08
    2-butanone 9.69
    n-pentanol 1.58
    sec-butanol 1.75
    n-hexane 0.02
    ethylene glycol 1.03
    NMP 30.79
    cyclohexane 0.04
    DMSO 83.24
    n-butyl acetate 2.42
    n-octanol 0.66
    chloroform 5.65
    n-propyl acetate 2.65
    acetic acid 6.81
    dichloromethane 6.27
    cyclohexanone 13.39
    propylene glycol 2.99
    isopropyl acetate 2.03
    DMAc 54.62
    2-ethoxyethanol 9.16
    isopentanol 1.7
    n-heptane 0.03
    ethyl formate 1.7
    1,2-dichloroethane 5.35
    n-hexanol 1.04
    2-methoxyethanol 18.17
    isobutyl acetate 2.49
    tetrachloromethane 0.21
    n-pentyl acetate 2.17
    transcutol 58.26
    n-heptanol 0.96
    ethylbenzene 0.48
    MIBK 2.71
    2-propoxyethanol 12.56
    tert-butanol 2.74
    MTBE 1.61
    2-butoxyethanol 6.42
    propionic acid 3.77
    o-xylene 0.63
    formic acid 1.99
    diethyl ether 0.82
    m-xylene 0.6
    p-xylene 0.91
    chlorobenzene 1.8
    dimethyl carbonate 3.96
    n-octane 0.01
    formamide 4.4
    cyclopentanone 29.43
    2-pentanone 3.49
    anisole 2.98
    cyclopentyl methyl ether 4.56
    gamma-butyrolactone 26.51
    1-methoxy-2-propanol 13.48
    pyridine 15.61
    3-pentanone 3.24
    furfural 20.19
    n-dodecane 0.02
    diethylene glycol 11.45
    diisopropyl ether 0.26
    tert-amyl alcohol 2.39
    acetylacetone 9.3
    n-hexadecane 0.03
    acetophenone 4.87
    methyl propionate 4.04
    isopentyl acetate 3.51
    trichloroethylene 18.77
    n-nonanol 0.92
    cyclohexanol 1.99
    benzyl alcohol 4.09
    2-ethylhexanol 0.89
    isooctanol 1.08
    dipropyl ether 1.15
    1,2-dichlorobenzene 1.83
    ethyl lactate 3.14
    propylene carbonate 6.49
    n-methylformamide 5.45
    2-pentanol 0.76
    n-pentane 0.01
    1-propoxy-2-propanol 8.1
    1-methoxy-2-propyl acetate 8.72
    2-(2-methoxypropoxy) propanol 12.51
    mesitylene 0.29
    ε-caprolactone 10.71
    p-cymene 0.53
    epichlorohydrin 49.0
    1,1,1-trichloroethane 2.56
    2-aminoethanol 2.26
    morpholine-4-carbaldehyde 35.95
    sulfolane 57.99
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 10.09
    n-hexyl acetate 2.54
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 14.55
    sec-butyl acetate 2.08
    tert-butyl acetate 3.86
    decalin 0.04
    glycerin 8.91
    diglyme 32.86
    acrylic acid 5.28
    isopropyl myristate 1.32
    n-butyric acid 3.55
    acetyl acetate 2.45
    di(2-ethylhexyl) phthalate 2.75
    ethyl propionate 2.26
    nitromethane 20.93
    1,2-diethoxyethane 7.33
    benzonitrile 2.97
    trioctyl phosphate 1.3
    1-bromopropane 1.0
    gamma-valerolactone 54.37
    n-decanol 0.68
    triethyl phosphate 2.34
    4-methyl-2-pentanol 0.75
    propionitrile 1.97
    vinylene carbonate 6.04
    1,1,2-trichlorotrifluoroethane 34.84
    DMS 6.02
    cumene 0.39
    2-octanol 0.55
    2-hexanone 4.24
    octyl acetate 1.52
    limonene 0.64
    1,2-dimethoxyethane 17.23
    ethyl orthosilicate 2.02
    tributyl phosphate 1.87
    diacetone alcohol 9.86
    N,N-dimethylaniline 2.19
    acrylonitrile 4.04
    aniline 3.85
    1,3-propanediol 4.22
    bromobenzene 1.62
    dibromomethane 2.07
    1,1,2,2-tetrachloroethane 14.27
    2-methyl-cyclohexyl acetate 3.54
    tetrabutyl urea 3.38
    diisobutyl methanol 0.82
    2-phenylethanol 4.06
    styrene 0.6
    dioctyl adipate 3.42
    dimethyl sulfate 11.92
    ethyl butyrate 2.14
    methyl lactate 6.02
    butyl lactate 3.59
    diethyl carbonate 1.82
    propanediol butyl ether 6.43
    triethyl orthoformate 2.74
    p-tert-butyltoluene 0.51
    methyl 4-tert-butylbenzoate 6.22
    morpholine 22.79
    tert-butylamine 0.74
    n-dodecanol 0.5
    dimethoxymethane 13.48
    ethylene carbonate 4.14
    cyrene 13.36
    2-ethoxyethyl acetate 7.14
    2-ethylhexyl acetate 2.41
    1,2,4-trichlorobenzene 4.07
    4-methylpyridine 7.95
    dibutyl ether 1.13
    2,6-dimethyl-4-heptanol 0.82
    DEF 5.76
    dimethyl isosorbide 24.05
    tetrachloroethylene 4.67
    eugenol 7.41
    triacetin 6.97
    span 80 7.11
    1,4-butanediol 1.38
    1,1-dichloroethane 2.18
    2-methyl-1-pentanol 1.94
    methyl formate 4.57
    2-methyl-1-butanol 1.64
    n-decane 0.03
    butyronitrile 1.39
    3,7-dimethyl-1-octanol 1.14
    1-chlorooctane 0.26
    1-chlorotetradecane 0.15
    n-nonane 0.02
    undecane 0.03
    tert-butylcyclohexane 0.04
    cyclooctane 0.01
    cyclopentanol 3.87
    tetrahydropyran 5.83
    tert-amyl methyl ether 1.4
    2,5,8-trioxanonane 23.98
    1-hexene 0.14
    2-isopropoxyethanol 6.53
    2,2,2-trifluoroethanol 1.9
    methyl butyrate 3.26

    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