Gancaonin I

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  • Identifiers

    CAS number
    126716-36-7

    Molecular formula
    C21H22O5

    SMILES
    CC(=CCC1=C(C=C2C(=C1OC)C=C(O2)C3=C(C=C(C=C3)O)O)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 53.68%
    Phenolic 53.19%
    Woody 36.71%
    Sweet 35.52%
    Smoky 34.76%
    Fruity 29.45%
    Leathery 28.27%
    Balsamic 26.97%
    Animal 26.88%
    Medicinal 26.82%

     

    Flavor
    Bitter 84.53%
    Bland 21.89%
    Parsley 21.4%
    Cedarleaf 20.33%
    Lovage 19.75%
    Eugenol 19.61%
    Carrot 19.05%
    Thymol 18.87%
    Green pepper 18.83%
    Ripe apricot 18.77%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    9.21 (weak base)

    Molecular weight
    354.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    620°C

    Melting point expt.

    • 125 - 127 °C

    Flash point

    • 231.5 ˚C est.

  • Synonyms

    • Gancaonin I
    • 126716-36-7
    • 6XTP69UV3S
    • 4-(4,6-Dimethoxy-5-(3-methyl-but-2-enyl)-benzofuran-2-yl)-benzene-1,3-diol
    • CHEBI:69099
    • DTXSID90155275
    • 1,3-Benzenediol, 4-[4,6-dimethoxy-5-(3-methyl-2-buten-1-yl)-2-benzofuranyl]-
    • 4-[4,6-dimethoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]benzene-1,3-diol
    • 1,3-BENZENEDIOL, 4-(4,6-DIMETHOXY-5-(3-METHYL-2-BUTEN-1-YL)-2-BENZOFURANYL)-
    • 4-(4,6-DIMETHOXY-5-(3-METHYL-2-BUTEN-1-YL)-2-BENZOFURANYL)-1,3-BENZENEDIOL
    • 4-(4,6-dimethoxy-5-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl)benzene-1,3-diol
    • 4-[4,6-Dimethoxy-5-(3-methyl-but-2-enyl)-benzofuran-2-yl]-benzene-1,3-diol
    • RefChem:37196
    • DTXCID6077766
    • UNII-6XTP69UV3S
    • 4-[4,6-dimethoxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol
    • CHEMBL3808735
    • 4-[4,6-dimethoxy-5-(3-methylbut-2-enyl)benzofuran-2-yl]benzene-1,3-diol
    • orb1682533
    • SCHEMBL22704765
    • SCHEMBL29391195
    • BFA71636
    • HY-N3921
    • BDBM50539739
    • LMPK12160046
    • MFCD27968675
    • AKOS032949097
    • FS-8828
    • NCGC00385808-01
    • DA-73640
    • Q27137440
    • 2-(3,4-Dihydroxyphenyl)-4,6-dimethoxy-5-prenylbenzofuran
    • 4-[4,6-Dimethoxy-5-(3-methyl-2-butenyl)-2-benzofuranyl]-1,3-benzenediol, 9CI
    • NCGC00385808-01_C21H22O5_4-[4,6-Dimethoxy-5-(3-methyl-2-buten-1-yl)-1-benzofuran-2-yl]-1,3-benzenediol
    • 126716-36-7

  • Applications

    Gancaonin I is typically regarded as a natural product and synthetic intermediate, often evaluated in pharmaceutical research as a potential bioactive lead and as a precursor for more complex xanthone derivatives. In cosmetics and personal care, it may be investigated for antioxidant or stabilizing properties in formulations, within the limits of applicable regulations. In analytical laboratories, it can serve as a reference standard for assay development and quality control of related compounds. In materials science and coatings/inks, it may function as a building block for polyphenolic dyes or functionalized polymers that can be incorporated into coatings and printing formulations. Additionally, it can be considered as a scaffold for further derivatization to explore structure-activity relationships in organic synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.69
    methanol 4.67
    isopropanol 4.81
    water 0.0
    ethyl acetate 12.78
    n-propanol 6.92
    acetone 18.66
    n-butanol 6.94
    acetonitrile 3.92
    DMF 41.04
    toluene 3.09
    isobutanol 6.38
    1,4-dioxane 37.98
    methyl acetate 18.85
    THF 114.64
    2-butanone 29.05
    n-pentanol 7.18
    sec-butanol 7.05
    n-hexane 0.11
    ethylene glycol 2.03
    NMP 48.19
    cyclohexane 0.23
    DMSO 72.89
    n-butyl acetate 12.02
    n-octanol 5.29
    chloroform 43.17
    n-propyl acetate 11.56
    acetic acid 16.59
    dichloromethane 25.56
    cyclohexanone 40.72
    propylene glycol 7.01
    isopropyl acetate 11.2
    DMAc 111.07
    2-ethoxyethanol 29.06
    isopentanol 8.49
    n-heptane 0.12
    ethyl formate 5.81
    1,2-dichloroethane 16.01
    n-hexanol 5.74
    2-methoxyethanol 43.52
    isobutyl acetate 11.46
    tetrachloromethane 1.31
    n-pentyl acetate 13.11
    transcutol 134.04
    n-heptanol 5.49
    ethylbenzene 1.99
    MIBK 12.41
    2-propoxyethanol 40.64
    tert-butanol 7.99
    MTBE 9.92
    2-butoxyethanol 25.02
    propionic acid 10.24
    o-xylene 2.03
    formic acid 4.19
    diethyl ether 5.22
    m-xylene 1.87
    p-xylene 3.28
    chlorobenzene 6.36
    dimethyl carbonate 13.25
    n-octane 0.09
    formamide 7.02
    cyclopentanone 53.48
    2-pentanone 15.42
    anisole 12.92
    cyclopentyl methyl ether 17.98
    gamma-butyrolactone 45.6
    1-methoxy-2-propanol 42.77
    pyridine 29.68
    3-pentanone 14.84
    furfural 33.92
    n-dodecane 0.2
    diethylene glycol 27.95
    diisopropyl ether 1.72
    tert-amyl alcohol 10.06
    acetylacetone 26.65
    n-hexadecane 0.24
    acetophenone 15.47
    methyl propionate 17.54
    isopentyl acetate 16.49
    trichloroethylene 55.05
    n-nonanol 6.42
    cyclohexanol 8.46
    benzyl alcohol 12.35
    2-ethylhexanol 5.0
    isooctanol 5.64
    dipropyl ether 5.77
    1,2-dichlorobenzene 7.15
    ethyl lactate 11.51
    propylene carbonate 19.26
    n-methylformamide 9.45
    2-pentanol 4.46
    n-pentane 0.07
    1-propoxy-2-propanol 28.66
    1-methoxy-2-propyl acetate 30.18
    2-(2-methoxypropoxy) propanol 36.35
    mesitylene 1.05
    ε-caprolactone 34.18
    p-cymene 2.0
    epichlorohydrin 82.59
    1,1,1-trichloroethane 11.55
    2-aminoethanol 5.22
    morpholine-4-carbaldehyde 65.43
    sulfolane 76.63
    2,2,4-trimethylpentane 0.21
    2-methyltetrahydrofuran 38.04
    n-hexyl acetate 16.5
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 44.33
    sec-butyl acetate 10.28
    tert-butyl acetate 14.69
    decalin 0.29
    glycerin 16.87
    diglyme 74.3
    acrylic acid 10.62
    isopropyl myristate 7.8
    n-butyric acid 14.93
    acetyl acetate 10.32
    di(2-ethylhexyl) phthalate 10.83
    ethyl propionate 11.85
    nitromethane 34.41
    1,2-diethoxyethane 28.41
    benzonitrile 8.52
    trioctyl phosphate 7.01
    1-bromopropane 5.36
    gamma-valerolactone 86.54
    n-decanol 4.64
    triethyl phosphate 8.68
    4-methyl-2-pentanol 4.06
    propionitrile 5.97
    vinylene carbonate 17.09
    1,1,2-trichlorotrifluoroethane 68.4
    DMS 21.51
    cumene 1.69
    2-octanol 3.7
    2-hexanone 16.04
    octyl acetate 10.09
    limonene 2.67
    1,2-dimethoxyethane 49.74
    ethyl orthosilicate 8.48
    tributyl phosphate 8.93
    diacetone alcohol 28.23
    N,N-dimethylaniline 8.95
    acrylonitrile 8.35
    aniline 8.86
    1,3-propanediol 13.4
    bromobenzene 5.67
    dibromomethane 11.78
    1,1,2,2-tetrachloroethane 48.97
    2-methyl-cyclohexyl acetate 15.2
    tetrabutyl urea 13.41
    diisobutyl methanol 3.45
    2-phenylethanol 14.32
    styrene 2.37
    dioctyl adipate 15.19
    dimethyl sulfate 25.88
    ethyl butyrate 9.95
    methyl lactate 19.49
    butyl lactate 15.6
    diethyl carbonate 7.96
    propanediol butyl ether 24.68
    triethyl orthoformate 12.21
    p-tert-butyltoluene 2.0
    methyl 4-tert-butylbenzoate 19.95
    morpholine 57.94
    tert-butylamine 2.71
    n-dodecanol 3.43
    dimethoxymethane 39.95
    ethylene carbonate 13.24
    cyrene 35.23
    2-ethoxyethyl acetate 28.96
    2-ethylhexyl acetate 12.36
    1,2,4-trichlorobenzene 12.89
    4-methylpyridine 19.74
    dibutyl ether 7.85
    2,6-dimethyl-4-heptanol 3.45
    DEF 24.01
    dimethyl isosorbide 55.6
    tetrachloroethylene 18.1
    eugenol 21.83
    triacetin 25.83
    span 80 23.98
    1,4-butanediol 4.79
    1,1-dichloroethane 11.58
    2-methyl-1-pentanol 9.42
    methyl formate 8.0
    2-methyl-1-butanol 8.74
    n-decane 0.32
    butyronitrile 5.62
    3,7-dimethyl-1-octanol 6.62
    1-chlorooctane 2.58
    1-chlorotetradecane 1.16
    n-nonane 0.21
    undecane 0.24
    tert-butylcyclohexane 0.26
    cyclooctane 0.08
    cyclopentanol 10.92
    tetrahydropyran 24.98
    tert-amyl methyl ether 9.05
    2,5,8-trioxanonane 57.68
    1-hexene 0.88
    2-isopropoxyethanol 23.25
    2,2,2-trifluoroethanol 4.71
    methyl butyrate 14.26

    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