Licoisoflavone A

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  • Identifiers

    CAS number
    66056-19-7

    Molecular formula
    C20H18O6

    SMILES
    CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 56.94%
    Odorless 39.25%
    Spicy 35.49%
    Burnt 32.03%
    Smoky 29.06%
    Medicinal 28.16%
    Woody 24.96%
    Dry 22.6%
    Fruity 22.27%
    Animal 21.83%

     

    Flavor
    Bitter 93.93%
    Odorless 21.88%
    Cedarleaf 20.49%
    Parsley 19.61%
    Lovage 19.6%
    Nitrile 19.22%
    Bland 19.02%
    Sweet-like 18.98%
    Very strong 18.85%
    Eugenol 18.56%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    10.25 (weak base)

    Molecular weight
    354.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    860°C

    Flash point

    • 249.95 ˚C est.

  • Synonyms

    • Licoisoflavone A
    • 66056-19-7
    • 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
    • 6O34S2M9VL
    • 2',4',5,7-Tetrahydroxy-3'-(3,3-dimethylallyl)isoflavone
    • CHEBI:28620
    • DTXSID10216256
    • 3-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxychromen-4-one
    • RefChem:42050
    • DTXCID10138747
    • phaseoluteone
    • Licoisoflavone
    • LicoisoflavoneA
    • 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-chromen-4-one
    • 3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one
    • UNII-6O34S2M9VL
    • MFCD04039831
    • Flavone base + 4O, 1Prenyl
    • orb1684463
    • SCHEMBL5614024
    • CHEMBL4061300
    • SCHEMBL29619847
    • GTPL14060
    • GLXC-14667
    • HY-N3389
    • LMPK12050286
    • MSK185154
    • AKOS032962743
    • 3-[2,4-Dihydroxy-3-(3-methyl-but-2-enyl)-phenyl]-5,7-dihydroxy-1-benzopyran-4-one
    • 3-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one
    • DA-64964
    • FL137959
    • MS-25517
    • CS-0024074
    • 3'-Isopentenyl-2',4',5,7-tetrahydroxyisoflavone
    • Q27103795
    • B0005-477606
    • [2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one, 9CI
    • 3-[2,4-Dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one
    • Licoisoflavone A3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one
    • 4H-1-BENZOPYRAN-4-ONE, 3-(2,4-DIHYDROXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-5,7-DIHYDROXY-
    • JU3
    • 66056-19-7

  • Applications

    Applications of Licoisoflavone A (CAS 66056-19-7) are primarily in research and development: it is treated as an intermediate/building block for the synthesis of isoflavone derivatives in pharmaceutical and agrochemical research; it serves as a scaffold for structure–activity relationship (SAR) studies in medicinal chemistry; it is used as a reference compound in natural product chemistry and analytical workflows; it is evaluated for antioxidant activity and as a basis for formulation development in cosmetics and personal care; and it is investigated as a stabilizer/antioxidant additive in polymers and coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.98
    methanol 1.21
    isopropanol 1.16
    water 0.0
    ethyl acetate 0.95
    n-propanol 2.09
    acetone 1.8
    n-butanol 1.68
    acetonitrile 0.64
    DMF 24.59
    toluene 0.11
    isobutanol 1.33
    1,4-dioxane 3.73
    methyl acetate 2.14
    THF 29.97
    2-butanone 5.81
    n-pentanol 1.35
    sec-butanol 2.0
    n-hexane 0.01
    ethylene glycol 0.93
    NMP 28.35
    cyclohexane 0.01
    DMSO 104.42
    n-butyl acetate 1.24
    n-octanol 0.46
    chloroform 0.08
    n-propyl acetate 1.28
    acetic acid 3.37
    dichloromethane 0.1
    cyclohexanone 6.5
    propylene glycol 3.39
    isopropyl acetate 0.78
    DMAc 47.47
    2-ethoxyethanol 10.4
    isopentanol 1.53
    n-heptane 0.01
    ethyl formate 0.96
    1,2-dichloroethane 0.19
    n-hexanol 0.69
    2-methoxyethanol 28.46
    isobutyl acetate 0.81
    tetrachloromethane 0.02
    n-pentyl acetate 1.04
    transcutol 30.91
    n-heptanol 0.65
    ethylbenzene 0.08
    MIBK 1.35
    2-propoxyethanol 14.14
    tert-butanol 1.72
    MTBE 0.61
    2-butoxyethanol 5.92
    propionic acid 2.41
    o-xylene 0.1
    formic acid 1.63
    diethyl ether 0.31
    m-xylene 0.08
    p-xylene 0.13
    chlorobenzene 0.09
    dimethyl carbonate 1.39
    n-octane 0.0
    formamide 3.64
    cyclopentanone 16.75
    2-pentanone 2.02
    anisole 0.79
    cyclopentyl methyl ether 1.61
    gamma-butyrolactone 14.36
    1-methoxy-2-propanol 20.5
    pyridine 3.62
    3-pentanone 1.3
    furfural 9.35
    n-dodecane 0.01
    diethylene glycol 10.98
    diisopropyl ether 0.07
    tert-amyl alcohol 2.22
    acetylacetone 3.69
    n-hexadecane 0.01
    acetophenone 1.68
    methyl propionate 2.21
    isopentyl acetate 1.63
    trichloroethylene 0.65
    n-nonanol 0.59
    cyclohexanol 1.12
    benzyl alcohol 1.56
    2-ethylhexanol 0.5
    isooctanol 0.65
    dipropyl ether 0.53
    1,2-dichlorobenzene 0.11
    ethyl lactate 2.28
    propylene carbonate 2.94
    n-methylformamide 5.51
    2-pentanol 0.73
    n-pentane 0.0
    1-propoxy-2-propanol 8.56
    1-methoxy-2-propyl acetate 5.56
    2-(2-methoxypropoxy) propanol 8.85
    mesitylene 0.05
    ε-caprolactone 6.49
    p-cymene 0.12
    epichlorohydrin 16.11
    1,1,1-trichloroethane 0.12
    2-aminoethanol 2.79
    morpholine-4-carbaldehyde 25.56
    sulfolane 48.3
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 5.19
    n-hexyl acetate 1.44
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 10.53
    sec-butyl acetate 0.85
    tert-butyl acetate 1.53
    decalin 0.01
    glycerin 10.55
    diglyme 19.52
    acrylic acid 2.62
    isopropyl myristate 0.57
    n-butyric acid 2.69
    acetyl acetate 0.58
    di(2-ethylhexyl) phthalate 1.3
    ethyl propionate 1.14
    nitromethane 10.86
    1,2-diethoxyethane 2.64
    benzonitrile 0.74
    trioctyl phosphate 0.8
    1-bromopropane 0.09
    gamma-valerolactone 38.76
    n-decanol 0.4
    triethyl phosphate 1.05
    4-methyl-2-pentanol 0.48
    propionitrile 0.91
    vinylene carbonate 2.01
    1,1,2-trichlorotrifluoroethane 17.8
    DMS 1.87
    cumene 0.07
    2-octanol 0.36
    2-hexanone 2.33
    octyl acetate 0.9
    limonene 0.17
    1,2-dimethoxyethane 14.96
    ethyl orthosilicate 0.91
    tributyl phosphate 1.01
    diacetone alcohol 8.13
    N,N-dimethylaniline 0.69
    acrylonitrile 1.82
    aniline 0.82
    1,3-propanediol 5.9
    bromobenzene 0.06
    dibromomethane 0.05
    1,1,2,2-tetrachloroethane 0.71
    2-methyl-cyclohexyl acetate 1.6
    tetrabutyl urea 2.02
    diisobutyl methanol 0.37
    2-phenylethanol 1.43
    styrene 0.07
    dioctyl adipate 1.58
    dimethyl sulfate 5.79
    ethyl butyrate 1.11
    methyl lactate 5.41
    butyl lactate 2.88
    diethyl carbonate 0.71
    propanediol butyl ether 6.17
    triethyl orthoformate 1.43
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 3.2
    morpholine 12.5
    tert-butylamine 0.3
    n-dodecanol 0.26
    dimethoxymethane 8.63
    ethylene carbonate 1.44
    cyrene 9.61
    2-ethoxyethyl acetate 3.08
    2-ethylhexyl acetate 1.03
    1,2,4-trichlorobenzene 0.32
    4-methylpyridine 2.11
    dibutyl ether 0.44
    2,6-dimethyl-4-heptanol 0.37
    DEF 4.37
    dimethyl isosorbide 14.68
    tetrachloroethylene 0.27
    eugenol 4.02
    triacetin 3.15
    span 80 5.0
    1,4-butanediol 1.36
    1,1-dichloroethane 0.09
    2-methyl-1-pentanol 1.38
    methyl formate 2.86
    2-methyl-1-butanol 1.8
    n-decane 0.01
    butyronitrile 0.72
    3,7-dimethyl-1-octanol 0.64
    1-chlorooctane 0.07
    1-chlorotetradecane 0.03
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 2.29
    tetrahydropyran 1.84
    tert-amyl methyl ether 0.79
    2,5,8-trioxanonane 13.13
    1-hexene 0.04
    2-isopropoxyethanol 5.65
    2,2,2-trifluoroethanol 0.86
    methyl butyrate 2.13

    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