Gancaonin N

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  • Identifiers

    CAS number
    129145-52-4

    Molecular formula
    C21H20O6

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

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 55.07%
    Spicy 43.03%
    Woody 32.61%
    Smoky 31.4%
    Burnt 28.96%
    Odorless 28.49%
    Sweet 28.3%
    Medicinal 28.21%
    Fruity 28.08%
    Dry 25.55%

     

    Flavor
    Bitter 92.93%
    Cedarleaf 20.2%
    Parsley 19.99%
    Odorless 19.94%
    Bland 19.63%
    Lovage 19.6%
    Nitrile 18.52%
    Sweet-like 18.51%
    Ripe apricot 18.43%
    Eugenol 18.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    9.91 (weak base)

    Molecular weight
    368.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    879°C

    Melting point expt.

    • 159 - 162 °C

    Flash point

    • 235.6 ˚C est.

  • Synonyms

    • Gancaonin N
    • 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
    • 5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone
    • RefChem:1085714
    • 129145-52-4
    • orb1682531
    • SCHEMBL1170765
    • CHEMBL5583999
    • SCHEMBL29382714
    • CHEBI:175732
    • DTXSID301121050
    • LMPK12050297
    • AKOS040761761
    • FS-8189
    • CS-0148730
    • 2',5,7-Trihydroxy-4'-methoxy-6-prenylisoflavone
    • 5,7-Dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
    • 5,7-Dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one
    • 129145-52-4

  • Applications

    Gancaonin N (CAS 129145-52-4) is an organic synthesis intermediate with potential commercial and industrial applications. Real-world use areas include: serving as a building block in the synthesis of more complex compounds; evaluation as a fragrance/odorant component and potential ingredient for cosmetics; use in cosmetics/personal care as a fragrance ingredient or intermediate; application in coatings and inks as a specialty additive or processing aid; acting as a precursor for polymer and plastic synthesis; and being explored as an intermediate in pharmaceutical research. Applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.54
    methanol 0.55
    isopropanol 0.79
    water 0.0
    ethyl acetate 1.21
    n-propanol 1.33
    acetone 3.4
    n-butanol 0.9
    acetonitrile 0.78
    DMF 20.06
    toluene 0.29
    isobutanol 1.06
    1,4-dioxane 5.99
    methyl acetate 2.87
    THF 37.76
    2-butanone 6.85
    n-pentanol 0.88
    sec-butanol 1.24
    n-hexane 0.01
    ethylene glycol 0.53
    NMP 26.17
    cyclohexane 0.01
    DMSO 74.11
    n-butyl acetate 1.44
    n-octanol 0.32
    chloroform 1.12
    n-propyl acetate 1.45
    acetic acid 3.26
    dichloromethane 1.18
    cyclohexanone 8.19
    propylene glycol 1.39
    isopropyl acetate 0.95
    DMAc 48.02
    2-ethoxyethanol 6.32
    isopentanol 1.06
    n-heptane 0.01
    ethyl formate 0.99
    1,2-dichloroethane 1.28
    n-hexanol 0.54
    2-methoxyethanol 14.18
    isobutyl acetate 1.11
    tetrachloromethane 0.08
    n-pentyl acetate 1.01
    transcutol 19.66
    n-heptanol 0.45
    ethylbenzene 0.16
    MIBK 1.43
    2-propoxyethanol 8.75
    tert-butanol 1.52
    MTBE 0.77
    2-butoxyethanol 3.98
    propionic acid 2.0
    o-xylene 0.2
    formic acid 1.09
    diethyl ether 0.4
    m-xylene 0.15
    p-xylene 0.31
    chlorobenzene 0.37
    dimethyl carbonate 1.87
    n-octane 0.0
    formamide 2.42
    cyclopentanone 20.0
    2-pentanone 2.04
    anisole 1.2
    cyclopentyl methyl ether 2.03
    gamma-butyrolactone 16.7
    1-methoxy-2-propanol 8.94
    pyridine 7.01
    3-pentanone 1.82
    furfural 11.73
    n-dodecane 0.01
    diethylene glycol 6.95
    diisopropyl ether 0.09
    tert-amyl alcohol 1.58
    acetylacetone 4.57
    n-hexadecane 0.01
    acetophenone 2.57
    methyl propionate 2.32
    isopentyl acetate 1.99
    trichloroethylene 5.06
    n-nonanol 0.42
    cyclohexanol 1.03
    benzyl alcohol 1.74
    2-ethylhexanol 0.43
    isooctanol 0.5
    dipropyl ether 0.55
    1,2-dichlorobenzene 0.45
    ethyl lactate 1.69
    propylene carbonate 3.41
    n-methylformamide 3.59
    2-pentanol 0.45
    n-pentane 0.01
    1-propoxy-2-propanol 4.88
    1-methoxy-2-propyl acetate 5.15
    2-(2-methoxypropoxy) propanol 6.71
    mesitylene 0.08
    ε-caprolactone 6.59
    p-cymene 0.19
    epichlorohydrin 25.17
    1,1,1-trichloroethane 0.74
    2-aminoethanol 1.34
    morpholine-4-carbaldehyde 22.21
    sulfolane 44.8
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 6.06
    n-hexyl acetate 1.26
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 7.16
    sec-butyl acetate 1.03
    tert-butyl acetate 1.71
    decalin 0.01
    glycerin 4.64
    diglyme 16.32
    acrylic acid 2.51
    isopropyl myristate 0.59
    n-butyric acid 2.02
    acetyl acetate 0.93
    di(2-ethylhexyl) phthalate 1.31
    ethyl propionate 1.37
    nitromethane 11.82
    1,2-diethoxyethane 2.51
    benzonitrile 1.15
    trioctyl phosphate 0.7
    1-bromopropane 0.34
    gamma-valerolactone 38.21
    n-decanol 0.31
    triethyl phosphate 1.31
    4-methyl-2-pentanol 0.36
    propionitrile 1.14
    vinylene carbonate 2.7
    1,1,2-trichlorotrifluoroethane 20.77
    DMS 2.43
    cumene 0.13
    2-octanol 0.25
    2-hexanone 2.44
    octyl acetate 0.82
    limonene 0.24
    1,2-dimethoxyethane 12.41
    ethyl orthosilicate 1.06
    tributyl phosphate 0.99
    diacetone alcohol 5.91
    N,N-dimethylaniline 0.95
    acrylonitrile 2.18
    aniline 1.23
    1,3-propanediol 2.65
    bromobenzene 0.28
    dibromomethane 0.42
    1,1,2,2-tetrachloroethane 4.1
    2-methyl-cyclohexyl acetate 1.86
    tetrabutyl urea 1.97
    diisobutyl methanol 0.34
    2-phenylethanol 1.69
    styrene 0.17
    dioctyl adipate 1.59
    dimethyl sulfate 7.03
    ethyl butyrate 1.26
    methyl lactate 3.49
    butyl lactate 1.93
    diethyl carbonate 0.96
    propanediol butyl ether 3.15
    triethyl orthoformate 1.46
    p-tert-butyltoluene 0.18
    methyl 4-tert-butylbenzoate 3.23
    morpholine 13.11
    tert-butylamine 0.32
    n-dodecanol 0.21
    dimethoxymethane 7.73
    ethylene carbonate 1.97
    cyrene 7.57
    2-ethoxyethyl acetate 3.09
    2-ethylhexyl acetate 1.3
    1,2,4-trichlorobenzene 1.09
    4-methylpyridine 3.56
    dibutyl ether 0.44
    2,6-dimethyl-4-heptanol 0.34
    DEF 3.9
    dimethyl isosorbide 13.22
    tetrachloroethylene 1.41
    eugenol 3.69
    triacetin 2.97
    span 80 3.43
    1,4-butanediol 0.72
    1,1-dichloroethane 0.6
    2-methyl-1-pentanol 1.09
    methyl formate 2.52
    2-methyl-1-butanol 1.14
    n-decane 0.01
    butyronitrile 0.79
    3,7-dimethyl-1-octanol 0.5
    1-chlorooctane 0.09
    1-chlorotetradecane 0.05
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 2.23
    tetrahydropyran 2.94
    tert-amyl methyl ether 0.8
    2,5,8-trioxanonane 11.88
    1-hexene 0.06
    2-isopropoxyethanol 3.96
    2,2,2-trifluoroethanol 0.97
    methyl butyrate 2.24

    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