Gancaonin R

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  • Identifiers

    CAS number
    134958-53-5

    Molecular formula
    C24H30O4

    SMILES
    CC(=CCC1=C(C(=C(C=C1O)O)CC=C(C)C)CCC2=CC(=C(C=C2)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 47.61%
    Spicy 46.83%
    Woody 32.95%
    Fruity 30.89%
    Smoky 29.2%
    Burnt 28.47%
    Odorless 26.62%
    Balsamic 25.57%
    Dry 25.32%
    Animal 22.37%

     

    Flavor
    Bitter 63.32%
    Woody 26.05%
    Spicy 22.02%
    Mild 21.86%
    Thymol 20.43%
    Parsley 20.42%
    Cedarleaf 19.95%
    Creosote 19.88%
    Eugenol 19.71%
    Lovage 19.71%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.6

    pKa est.
    10.9 (weak base)

    Molecular weight
    382.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    590°C

    Melting point expt.

    • 142 - 144 °C

    Flash point

    • 227.1 ˚C est.

  • Synonyms

    • Gancaonin R
    • 7R4D58E9BQ
    • 4-(2-(2,6-Bis((2E)-3-methylbut-2-enyl)-3,5-dihydroxyphenyl)ethyl)benzene-1,2-diol
    • DTXSID70159155
    • 5-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-bis(3-methylbut-2-enyl)benzene-1,3-diol
    • 1,2-BENZENEDIOL, 4-(2-(3,5-DIHYDROXY-2,6-BIS(3-METHYL-2-BUTENYL)PHENYL)ETHYL)-
    • 5-(2-(3,4-DIHYDROXYPHENYL)ETHYL)-4,6-BIS(3-METHYLBUT-2-ENYL)BENZENE-1,3-DIOL
    • 4-{2-[2,6-Bis((2E)-3-methylbut-2-enyl)-3,5-dihydroxyphenyl]ethyl}benzene-1,2-diol
    • RefChem:37477
    • DTXCID4081646
    • 134958-53-5
    • UNII-7R4D58E9BQ
    • SCHEMBL30876518
    • Dihydrostilbene base + 4O, 2Prenyl
    • 5-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-bis(3-methylbut-2-en-1-yl)benzene-1,3-diol
    • 3,3',4',5-Tetrahydroxy-2,6-diprenylbibenzyl
    • 2,6-Diisopentenyl-3,3'4',5-Tetrahydroxybibenzyl
    • 4-(2-(3,5-DIHYDROXY-2,6-BIS(3-METHYL-2-BUTEN-1-YL)PHENYL)ETHYL)-1,2-BENZENEDIOL
    • 4-{2-[3,5-Dihydroxy-2,6-bis(3-methylbut-2-en-1-yl)phenyl]ethyl}benzene-1,2-diol
    • 134958-53-5

  • Applications

    Gancaonin R, CAS 134958-53-5, is a prenylated isoflavone that is commonly considered as a synthetic intermediate and scaffold in pharmaceutical research for developing bioactive derivatives; it is often used as a starting material in synthetic sequences to access isoflavone families; it is also evaluated as a potential antioxidant ingredient for cosmetic and personal care formulations; in analytical and natural product research, Gancaonin R can serve as a reference standard or quantitative benchmark for method development; and it is used as a research tool to explore the biological activity and structure-activity relationships of related compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 34.5
    methanol 31.15
    isopropanol 22.08
    water 0.01
    ethyl acetate 43.44
    n-propanol 34.49
    acetone 46.45
    n-butanol 27.69
    acetonitrile 6.29
    DMF 44.92
    toluene 7.5
    isobutanol 14.44
    1,4-dioxane 81.37
    methyl acetate 29.22
    THF 305.33
    2-butanone 67.37
    n-pentanol 21.08
    sec-butanol 25.55
    n-hexane 0.72
    ethylene glycol 1.37
    NMP 21.69
    cyclohexane 0.65
    DMSO 76.42
    n-butyl acetate 20.63
    n-octanol 10.58
    chloroform 30.99
    n-propyl acetate 16.6
    acetic acid 24.97
    dichloromethane 18.85
    cyclohexanone 42.72
    propylene glycol 8.52
    isopropyl acetate 28.9
    DMAc 109.6
    2-ethoxyethanol 58.62
    isopentanol 19.64
    n-heptane 0.78
    ethyl formate 11.04
    1,2-dichloroethane 16.57
    n-hexanol 19.56
    2-methoxyethanol 89.76
    isobutyl acetate 11.29
    tetrachloromethane 2.35
    n-pentyl acetate 21.57
    transcutol 195.8
    n-heptanol 14.04
    ethylbenzene 5.17
    MIBK 24.77
    2-propoxyethanol 68.64
    tert-butanol 30.64
    MTBE 45.35
    2-butoxyethanol 45.09
    propionic acid 13.49
    o-xylene 4.5
    formic acid 5.44
    diethyl ether 44.0
    m-xylene 5.01
    p-xylene 5.2
    chlorobenzene 6.58
    dimethyl carbonate 12.24
    n-octane 0.5
    formamide 13.49
    cyclopentanone 64.87
    2-pentanone 48.46
    anisole 23.55
    cyclopentyl methyl ether 37.25
    gamma-butyrolactone 44.86
    1-methoxy-2-propanol 75.94
    pyridine 37.88
    3-pentanone 31.0
    furfural 26.52
    n-dodecane 0.41
    diethylene glycol 25.08
    diisopropyl ether 7.4
    tert-amyl alcohol 31.69
    acetylacetone 54.13
    n-hexadecane 0.48
    acetophenone 17.3
    methyl propionate 32.91
    isopentyl acetate 23.48
    trichloroethylene 36.26
    n-nonanol 12.56
    cyclohexanol 12.43
    benzyl alcohol 14.13
    2-ethylhexanol 10.55
    isooctanol 11.79
    dipropyl ether 20.34
    1,2-dichlorobenzene 6.49
    ethyl lactate 10.71
    propylene carbonate 14.64
    n-methylformamide 14.2
    2-pentanol 17.65
    n-pentane 0.59
    1-propoxy-2-propanol 49.94
    1-methoxy-2-propyl acetate 44.23
    2-(2-methoxypropoxy) propanol 41.82
    mesitylene 3.02
    ε-caprolactone 34.22
    p-cymene 3.73
    epichlorohydrin 86.98
    1,1,1-trichloroethane 13.58
    2-aminoethanol 8.34
    morpholine-4-carbaldehyde 49.23
    sulfolane 45.89
    2,2,4-trimethylpentane 0.7
    2-methyltetrahydrofuran 68.8
    n-hexyl acetate 24.18
    isooctane 0.51
    2-(2-butoxyethoxy)ethanol 65.63
    sec-butyl acetate 15.62
    tert-butyl acetate 39.26
    decalin 0.67
    glycerin 11.75
    diglyme 108.17
    acrylic acid 9.0
    isopropyl myristate 10.23
    n-butyric acid 27.33
    acetyl acetate 18.75
    di(2-ethylhexyl) phthalate 10.46
    ethyl propionate 18.41
    nitromethane 43.68
    1,2-diethoxyethane 53.81
    benzonitrile 6.81
    trioctyl phosphate 7.01
    1-bromopropane 10.28
    gamma-valerolactone 95.82
    n-decanol 8.58
    triethyl phosphate 8.47
    4-methyl-2-pentanol 11.37
    propionitrile 9.65
    vinylene carbonate 11.01
    1,1,2-trichlorotrifluoroethane 43.39
    DMS 15.4
    cumene 3.67
    2-octanol 9.12
    2-hexanone 25.33
    octyl acetate 12.89
    limonene 5.12
    1,2-dimethoxyethane 97.14
    ethyl orthosilicate 10.21
    tributyl phosphate 7.49
    diacetone alcohol 51.06
    N,N-dimethylaniline 14.16
    acrylonitrile 9.24
    aniline 12.47
    1,3-propanediol 20.81
    bromobenzene 5.67
    dibromomethane 11.16
    1,1,2,2-tetrachloroethane 34.93
    2-methyl-cyclohexyl acetate 16.04
    tetrabutyl urea 11.3
    diisobutyl methanol 8.15
    2-phenylethanol 18.33
    styrene 5.32
    dioctyl adipate 15.64
    dimethyl sulfate 17.39
    ethyl butyrate 15.81
    methyl lactate 15.8
    butyl lactate 18.45
    diethyl carbonate 9.34
    propanediol butyl ether 30.93
    triethyl orthoformate 16.42
    p-tert-butyltoluene 4.61
    methyl 4-tert-butylbenzoate 26.61
    morpholine 123.81
    tert-butylamine 11.58
    n-dodecanol 5.75
    dimethoxymethane 85.44
    ethylene carbonate 9.94
    cyrene 27.2
    2-ethoxyethyl acetate 42.5
    2-ethylhexyl acetate 16.18
    1,2,4-trichlorobenzene 9.62
    4-methylpyridine 21.99
    dibutyl ether 14.87
    2,6-dimethyl-4-heptanol 8.15
    DEF 33.87
    dimethyl isosorbide 64.18
    tetrachloroethylene 15.76
    eugenol 26.18
    triacetin 24.79
    span 80 31.8
    1,4-butanediol 5.21
    1,1-dichloroethane 13.85
    2-methyl-1-pentanol 18.73
    methyl formate 9.36
    2-methyl-1-butanol 19.0
    n-decane 0.87
    butyronitrile 10.9
    3,7-dimethyl-1-octanol 11.15
    1-chlorooctane 4.63
    1-chlorotetradecane 1.64
    n-nonane 0.67
    undecane 0.58
    tert-butylcyclohexane 0.86
    cyclooctane 0.3
    cyclopentanol 13.27
    tetrahydropyran 72.74
    tert-amyl methyl ether 32.23
    2,5,8-trioxanonane 73.13
    1-hexene 4.59
    2-isopropoxyethanol 36.67
    2,2,2-trifluoroethanol 4.25
    methyl butyrate 19.37

    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