Isolicoflavonol

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  • Identifiers

    CAS number
    94805-83-1

    Molecular formula
    C20H18O6

    SMILES
    CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 55.93%
    Odorless 38.27%
    Spicy 36.56%
    Burnt 33.45%
    Smoky 30.3%
    Fruity 27.63%
    Medicinal 25.95%
    Woody 24.52%
    Dry 23.75%
    Animal 22.05%

     

    Flavor
    Bitter 92.16%
    Odorless 21.47%
    Cedarleaf 20.66%
    Parsley 20.25%
    Lovage 20.07%
    Eugenol 19.61%
    Nitrile 19.59%
    Sweet-like 19.36%
    Very strong 19.29%
    Flat 19.17%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    10.38 (weak base)

    Molecular weight
    354.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1089°C

    Melting point expt.

    • 119 °C

    Flash point

    • 237.74 ˚C est.

  • Synonyms

    • Isolicoflavonol
    • 94805-83-1
    • 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
    • 3,5,7-trihydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)chromen-4-one
    • RefChem:149484
    • 4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-
    • MLS000697735
    • CHEMBL457679
    • SMR000470986
    • 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]- (9CI); 3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one
    • iso-Licoflavonol
    • 355E7H7EHH
    • orb1684514
    • SCHEMBL5614138
    • SCHEMBL29406654
    • SCHEMBL31237815
    • cid_5318585
    • CHEBI:175544
    • DTXSID801317129
    • GLXC-18948
    • HMS2271L11
    • HY-N3474
    • UDA80583
    • BDBM50251003
    • LMPK12111984
    • MFCD22417287
    • 5,7,4'-trihydroxy-3'-prenylflavonol
    • AKOS040760475
    • 4',5,7-Trihydroxy-3'-prenylflavonol
    • DA-64546
    • MS-25516
    • CS-0024333
    • G14173
    • SR-01000765807
    • SR-01000765807-2
    • 3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-4H-1-benzopyran-4-one
    • 3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one
    • 3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-4H-1-benzopyran-4-one, 9CI
    • 3,5,7-Trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-4H-1-benzopyran-4-one
    • 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-
    • 94805-83-1

  • Applications

    Isolicoflavonol (CAS 94805-83-1) is a flavonoid-type compound often considered as a synthetic intermediate for flavonoid derivatives, acting as a building block in pharmaceutical and agrochemical synthesis. In cosmetics and personal care, it may serve as an antioxidant additive and stabilizer in formulations. In polymer and coating systems, it is studied as an antioxidant stabilizer for plastics and coatings. In cleaning formulations, it can function as a chelating agent or a functional performance enhancer. In pharmaceutical and agrochemical development, it is evaluated as a scaffold for flavonoid-based derivatives. Applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.29
    methanol 2.07
    isopropanol 2.54
    water 0.0
    ethyl acetate 1.59
    n-propanol 4.58
    acetone 2.83
    n-butanol 3.39
    acetonitrile 0.72
    DMF 27.36
    toluene 0.23
    isobutanol 2.71
    1,4-dioxane 4.18
    methyl acetate 2.95
    THF 44.82
    2-butanone 9.55
    n-pentanol 2.53
    sec-butanol 4.62
    n-hexane 0.01
    ethylene glycol 1.29
    NMP 26.87
    cyclohexane 0.01
    DMSO 101.98
    n-butyl acetate 1.94
    n-octanol 1.26
    chloroform 0.1
    n-propyl acetate 1.9
    acetic acid 4.76
    dichloromethane 0.11
    cyclohexanone 8.74
    propylene glycol 5.42
    isopropyl acetate 1.41
    DMAc 51.17
    2-ethoxyethanol 13.77
    isopentanol 2.87
    n-heptane 0.01
    ethyl formate 1.21
    1,2-dichloroethane 0.27
    n-hexanol 1.58
    2-methoxyethanol 32.98
    isobutyl acetate 1.12
    tetrachloromethane 0.02
    n-pentyl acetate 2.14
    transcutol 37.78
    n-heptanol 1.55
    ethylbenzene 0.16
    MIBK 2.26
    2-propoxyethanol 18.62
    tert-butanol 3.6
    MTBE 1.44
    2-butoxyethanol 9.3
    propionic acid 3.54
    o-xylene 0.2
    formic acid 2.03
    diethyl ether 0.64
    m-xylene 0.18
    p-xylene 0.23
    chlorobenzene 0.16
    dimethyl carbonate 1.89
    n-octane 0.01
    formamide 3.8
    cyclopentanone 22.16
    2-pentanone 3.83
    anisole 1.21
    cyclopentyl methyl ether 3.09
    gamma-butyrolactone 16.58
    1-methoxy-2-propanol 28.75
    pyridine 5.28
    3-pentanone 2.1
    furfural 9.49
    n-dodecane 0.01
    diethylene glycol 12.89
    diisopropyl ether 0.15
    tert-amyl alcohol 4.82
    acetylacetone 5.29
    n-hexadecane 0.02
    acetophenone 2.37
    methyl propionate 3.42
    isopentyl acetate 2.51
    trichloroethylene 0.9
    n-nonanol 1.51
    cyclohexanol 2.07
    benzyl alcohol 2.36
    2-ethylhexanol 1.0
    isooctanol 1.46
    dipropyl ether 0.87
    1,2-dichlorobenzene 0.17
    ethyl lactate 3.32
    propylene carbonate 3.49
    n-methylformamide 5.96
    2-pentanol 1.79
    n-pentane 0.01
    1-propoxy-2-propanol 12.42
    1-methoxy-2-propyl acetate 7.49
    2-(2-methoxypropoxy) propanol 11.73
    mesitylene 0.09
    ε-caprolactone 8.37
    p-cymene 0.23
    epichlorohydrin 18.34
    1,1,1-trichloroethane 0.16
    2-aminoethanol 4.39
    morpholine-4-carbaldehyde 24.06
    sulfolane 49.15
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 8.34
    n-hexyl acetate 2.97
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 14.58
    sec-butyl acetate 1.41
    tert-butyl acetate 2.47
    decalin 0.01
    glycerin 13.3
    diglyme 22.78
    acrylic acid 3.73
    isopropyl myristate 1.15
    n-butyric acid 4.05
    acetyl acetate 0.78
    di(2-ethylhexyl) phthalate 2.03
    ethyl propionate 1.65
    nitromethane 10.78
    1,2-diethoxyethane 4.22
    benzonitrile 1.02
    trioctyl phosphate 1.46
    1-bromopropane 0.15
    gamma-valerolactone 38.38
    n-decanol 1.03
    triethyl phosphate 1.35
    4-methyl-2-pentanol 1.04
    propionitrile 1.23
    vinylene carbonate 2.2
    1,1,2-trichlorotrifluoroethane 19.02
    DMS 2.97
    cumene 0.13
    2-octanol 1.02
    2-hexanone 3.47
    octyl acetate 1.73
    limonene 0.33
    1,2-dimethoxyethane 17.51
    ethyl orthosilicate 1.21
    tributyl phosphate 1.6
    diacetone alcohol 12.31
    N,N-dimethylaniline 1.09
    acrylonitrile 2.25
    aniline 1.46
    1,3-propanediol 8.32
    bromobenzene 0.09
    dibromomethane 0.06
    1,1,2,2-tetrachloroethane 1.0
    2-methyl-cyclohexyl acetate 2.07
    tetrabutyl urea 2.98
    diisobutyl methanol 0.72
    2-phenylethanol 2.54
    styrene 0.14
    dioctyl adipate 2.42
    dimethyl sulfate 6.43
    ethyl butyrate 1.56
    methyl lactate 7.51
    butyl lactate 4.78
    diethyl carbonate 0.93
    propanediol butyl ether 9.96
    triethyl orthoformate 1.94
    p-tert-butyltoluene 0.25
    methyl 4-tert-butylbenzoate 4.8
    morpholine 15.62
    tert-butylamine 0.71
    n-dodecanol 0.67
    dimethoxymethane 12.18
    ethylene carbonate 1.53
    cyrene 10.95
    2-ethoxyethyl acetate 5.1
    2-ethylhexyl acetate 1.56
    1,2,4-trichlorobenzene 0.46
    4-methylpyridine 3.23
    dibutyl ether 0.97
    2,6-dimethyl-4-heptanol 0.72
    DEF 6.47
    dimethyl isosorbide 16.07
    tetrachloroethylene 0.39
    eugenol 5.92
    triacetin 4.72
    span 80 7.82
    1,4-butanediol 1.9
    1,1-dichloroethane 0.14
    2-methyl-1-pentanol 2.56
    methyl formate 3.03
    2-methyl-1-butanol 3.52
    n-decane 0.02
    butyronitrile 1.07
    3,7-dimethyl-1-octanol 1.49
    1-chlorooctane 0.2
    1-chlorotetradecane 0.09
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.0
    cyclopentanol 3.91
    tetrahydropyran 2.89
    tert-amyl methyl ether 1.82
    2,5,8-trioxanonane 15.7
    1-hexene 0.08
    2-isopropoxyethanol 8.06
    2,2,2-trifluoroethanol 0.99
    methyl butyrate 2.98

    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