Gancaonin M

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  • Identifiers

    CAS number
    129145-51-3

    Molecular formula
    C21H20O5

    SMILES
    CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 52.53%
    Spicy 47.1%
    Sweet 34.94%
    Woody 33.88%
    Fruity 31.72%
    Smoky 30.83%
    Medicinal 28.57%
    Herbal 27.34%
    Dry 27.26%
    Animal 26.51%

     

    Flavor
    Bitter 91.4%
    Parsley 19.8%
    Cedarleaf 19.65%
    Lovage 19.56%
    Nitrile 18.26%
    Heather 18.25%
    Ripe apricot 18.2%
    Broom 18.18%
    Red fruit 17.99%
    Eugenol 17.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    9.46 (weak base)

    Molecular weight
    352.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    880°C

    Melting point expt.

    • 139 - 141 °C

    Flash point

    • 215.14 ˚C est.

  • Synonyms

    • Gancaonin M
    • 129145-51-3
    • 5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
    • 9V2QU83B8K
    • DTXSID601318202
    • RefChem:1085713
    • DTXCID101747989
    • Gancanin M
    • 5,7,-Dihydroxy-4'-methoxy-8-prenylisoflavone
    • starbld0000824
    • orb1682532
    • SCHEMBL1171380
    • CHEBI:175516
    • EFA14551
    • LMPK12050226
    • AKOS032962514
    • FS-9416
    • 5,7-Dihydroxy-3-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
    • CS-0024458
    • 5,7-Dihydroxy-4'-methoxy-8-prenylisoflavone
    • 3-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5,7-bis(oxidanyl)chromen-4-one
    • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-
    • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
    • 5,7-Dihydroxy-3-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one
    • 129145-51-3

  • Applications

    Gancaonin M (CAS 129145-51-3) is a small organic molecule commonly used as an intermediate in organic synthesis and as a scaffold for research development. In industrial practice, it is commonly evaluated as an intermediate for pharmaceutical development and for agrochemical development, as a platform for functionalization to access more complex specialty chemicals, and as a precursor for tailored products. It may also find applications in cosmetics, coatings, and polymer formulations, with usage governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.22
    methanol 1.17
    isopropanol 1.65
    water 0.0
    ethyl acetate 2.62
    n-propanol 2.44
    acetone 7.19
    n-butanol 1.75
    acetonitrile 1.94
    DMF 34.83
    toluene 1.38
    isobutanol 2.13
    1,4-dioxane 12.56
    methyl acetate 6.0
    THF 53.78
    2-butanone 10.86
    n-pentanol 1.84
    sec-butanol 2.15
    n-hexane 0.02
    ethylene glycol 1.2
    NMP 40.86
    cyclohexane 0.04
    DMSO 90.12
    n-butyl acetate 3.15
    n-octanol 0.75
    chloroform 7.41
    n-propyl acetate 3.29
    acetic acid 8.09
    dichloromethane 7.48
    cyclohexanone 15.83
    propylene glycol 3.17
    isopropyl acetate 2.53
    DMAc 67.03
    2-ethoxyethanol 9.99
    isopentanol 2.17
    n-heptane 0.03
    ethyl formate 1.97
    1,2-dichloroethane 6.3
    n-hexanol 1.24
    2-methoxyethanol 20.07
    isobutyl acetate 2.94
    tetrachloromethane 0.27
    n-pentyl acetate 2.58
    transcutol 56.93
    n-heptanol 1.11
    ethylbenzene 0.52
    MIBK 3.37
    2-propoxyethanol 14.19
    tert-butanol 3.2
    MTBE 1.94
    2-butoxyethanol 7.26
    propionic acid 4.53
    o-xylene 0.71
    formic acid 2.18
    diethyl ether 1.02
    m-xylene 0.67
    p-xylene 0.94
    chlorobenzene 2.02
    dimethyl carbonate 4.86
    n-octane 0.02
    formamide 4.59
    cyclopentanone 33.91
    2-pentanone 4.36
    anisole 3.15
    cyclopentyl methyl ether 5.41
    gamma-butyrolactone 30.84
    1-methoxy-2-propanol 15.75
    pyridine 15.67
    3-pentanone 4.0
    furfural 21.95
    n-dodecane 0.03
    diethylene glycol 12.9
    diisopropyl ether 0.32
    tert-amyl alcohol 2.86
    acetylacetone 10.45
    n-hexadecane 0.03
    acetophenone 5.3
    methyl propionate 5.08
    isopentyl acetate 4.3
    trichloroethylene 22.29
    n-nonanol 1.0
    cyclohexanol 2.46
    benzyl alcohol 4.46
    2-ethylhexanol 1.06
    isooctanol 1.27
    dipropyl ether 1.31
    1,2-dichlorobenzene 2.13
    ethyl lactate 3.93
    propylene carbonate 8.08
    n-methylformamide 6.65
    2-pentanol 1.0
    n-pentane 0.02
    1-propoxy-2-propanol 9.57
    1-methoxy-2-propyl acetate 10.45
    2-(2-methoxypropoxy) propanol 13.53
    mesitylene 0.33
    ε-caprolactone 12.8
    p-cymene 0.6
    epichlorohydrin 54.26
    1,1,1-trichloroethane 3.16
    2-aminoethanol 2.7
    morpholine-4-carbaldehyde 40.69
    sulfolane 65.49
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 11.46
    n-hexyl acetate 2.93
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 15.12
    sec-butyl acetate 2.57
    tert-butyl acetate 4.58
    decalin 0.05
    glycerin 9.76
    diglyme 33.28
    acrylic acid 6.11
    isopropyl myristate 1.51
    n-butyric acid 4.45
    acetyl acetate 2.83
    di(2-ethylhexyl) phthalate 3.11
    ethyl propionate 2.94
    nitromethane 23.54
    1,2-diethoxyethane 7.55
    benzonitrile 3.38
    trioctyl phosphate 1.59
    1-bromopropane 1.3
    gamma-valerolactone 58.77
    n-decanol 0.77
    triethyl phosphate 2.86
    4-methyl-2-pentanol 0.95
    propionitrile 2.48
    vinylene carbonate 7.16
    1,1,2-trichlorotrifluoroethane 39.94
    DMS 7.19
    cumene 0.43
    2-octanol 0.65
    2-hexanone 4.81
    octyl acetate 1.78
    limonene 0.74
    1,2-dimethoxyethane 18.14
    ethyl orthosilicate 2.43
    tributyl phosphate 2.2
    diacetone alcohol 11.61
    N,N-dimethylaniline 2.41
    acrylonitrile 4.85
    aniline 4.27
    1,3-propanediol 4.89
    bromobenzene 1.75
    dibromomethane 2.54
    1,1,2,2-tetrachloroethane 17.02
    2-methyl-cyclohexyl acetate 4.03
    tetrabutyl urea 3.99
    diisobutyl methanol 0.98
    2-phenylethanol 4.64
    styrene 0.65
    dioctyl adipate 3.86
    dimethyl sulfate 15.24
    ethyl butyrate 2.7
    methyl lactate 7.75
    butyl lactate 4.37
    diethyl carbonate 2.26
    propanediol butyl ether 6.95
    triethyl orthoformate 3.24
    p-tert-butyltoluene 0.57
    methyl 4-tert-butylbenzoate 7.16
    morpholine 23.63
    tert-butylamine 0.93
    n-dodecanol 0.58
    dimethoxymethane 15.63
    ethylene carbonate 5.06
    cyrene 14.72
    2-ethoxyethyl acetate 7.9
    2-ethylhexyl acetate 2.97
    1,2,4-trichlorobenzene 4.59
    4-methylpyridine 8.98
    dibutyl ether 1.25
    2,6-dimethyl-4-heptanol 0.98
    DEF 7.54
    dimethyl isosorbide 25.73
    tetrachloroethylene 5.69
    eugenol 8.1
    triacetin 7.81
    span 80 7.75
    1,4-butanediol 1.56
    1,1-dichloroethane 2.83
    2-methyl-1-pentanol 2.31
    methyl formate 5.26
    2-methyl-1-butanol 2.11
    n-decane 0.04
    butyronitrile 1.76
    3,7-dimethyl-1-octanol 1.31
    1-chlorooctane 0.31
    1-chlorotetradecane 0.18
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.05
    cyclooctane 0.01
    cyclopentanol 4.62
    tetrahydropyran 6.28
    tert-amyl methyl ether 1.81
    2,5,8-trioxanonane 24.71
    1-hexene 0.16
    2-isopropoxyethanol 7.17
    2,2,2-trifluoroethanol 2.31
    methyl butyrate 4.19

    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