5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one

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  • Identifiers

    CAS number
    62949-78-4

    Molecular formula
    C25H24O6

    SMILES
    CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 45.04%
    Spicy 37.83%
    Fruity 32.39%
    Woody 29.96%
    Odorless 26.29%
    Sweet 26.07%
    Dry 25.34%
    Animal 23.64%
    Burnt 22.92%
    Smoky 22.88%

     

    Flavor
    Bitter 92.73%
    Cedarleaf 20.11%
    Parsley 19.73%
    Lovage 19.38%
    Ripe apricot 18.55%
    Red fruit 18.45%
    Bland 18.4%
    Nitrile 18.08%
    Heather 18.06%
    Broom 17.92%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    10.08 (weak base)

    Molecular weight
    420.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1532°C

    Melting point expt.

    • 250 - 254 °C

    Flash point

    • 252.67 ˚C est.

  • Synonyms

    • Kuwanon B
    • 62949-78-4
    • 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methylbut-2-enyl)chromen-4-one
    • W6G66AGC62
    • DTXSID801108792
    • 5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
    • RefChem:912993
    • DTXCID801540431
    • 5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
    • orb1684059
    • CHEMBL5438675
    • SCHEMBL29692006
    • CHEBI:169849
    • HY-N8783
    • LMPK12110917
    • AKOS040760833
    • DA-49787
    • CS-0149054
    • G89020
    • 2-(2,2-Dimethyl-5-oxidanyl-chromen-6-yl)-3-(3-methylbut-2-enyl)-5,7-bis(oxidanyl)chromen-4-one
    • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-buten-1-yl)-
    • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-butenyl)-
    • 5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI
    • 62949-78-4

  • Applications

    5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one (CAS 62949-78-4) is commonly evaluated as an antioxidant and used as a synthetic precursor for flavonoid derivatives; in cosmetics/personal care it is explored as an antioxidant and potential skin-protective ingredient; in pharmaceutical R&D it provides a flavonoid scaffold for the development of bioactive compounds; in agriculture it is studied as a scaffolding for agrochemical leads with potential antimicrobial or insecticidal activity; in industrial manufacturing it serves as an intermediate for the synthesis of prenylated flavonoids and other specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.33
    methanol 2.83
    isopropanol 1.14
    water 0.0
    ethyl acetate 3.69
    n-propanol 2.08
    acetone 8.24
    n-butanol 1.35
    acetonitrile 3.92
    DMF 74.98
    toluene 0.69
    isobutanol 1.55
    1,4-dioxane 12.86
    methyl acetate 8.95
    THF 36.53
    2-butanone 10.28
    n-pentanol 1.51
    sec-butanol 1.39
    n-hexane 0.02
    ethylene glycol 2.4
    NMP 90.76
    cyclohexane 0.02
    DMSO 95.43
    n-butyl acetate 4.88
    n-octanol 1.62
    chloroform 8.07
    n-propyl acetate 5.16
    acetic acid 16.08
    dichloromethane 7.57
    cyclohexanone 13.92
    propylene glycol 6.08
    isopropyl acetate 2.83
    DMAc 97.39
    2-ethoxyethanol 14.02
    isopentanol 1.37
    n-heptane 0.03
    ethyl formate 3.96
    1,2-dichloroethane 4.78
    n-hexanol 0.88
    2-methoxyethanol 27.87
    isobutyl acetate 4.31
    tetrachloromethane 0.25
    n-pentyl acetate 5.44
    transcutol 115.15
    n-heptanol 1.36
    ethylbenzene 0.35
    MIBK 3.3
    2-propoxyethanol 21.43
    tert-butanol 1.66
    MTBE 1.36
    2-butoxyethanol 12.24
    propionic acid 7.93
    o-xylene 0.45
    formic acid 7.01
    diethyl ether 0.81
    m-xylene 0.46
    p-xylene 0.69
    chlorobenzene 1.85
    dimethyl carbonate 9.38
    n-octane 0.02
    formamide 10.93
    cyclopentanone 36.68
    2-pentanone 4.61
    anisole 3.49
    cyclopentyl methyl ether 4.13
    gamma-butyrolactone 54.89
    1-methoxy-2-propanol 22.57
    pyridine 13.9
    3-pentanone 4.03
    furfural 37.71
    n-dodecane 0.03
    diethylene glycol 22.27
    diisopropyl ether 0.26
    tert-amyl alcohol 1.77
    acetylacetone 13.42
    n-hexadecane 0.04
    acetophenone 7.03
    methyl propionate 8.41
    isopentyl acetate 5.78
    trichloroethylene 21.83
    n-nonanol 1.82
    cyclohexanol 1.39
    benzyl alcohol 4.58
    2-ethylhexanol 0.89
    isooctanol 1.47
    dipropyl ether 1.51
    1,2-dichlorobenzene 2.25
    ethyl lactate 7.66
    propylene carbonate 14.45
    n-methylformamide 21.07
    2-pentanol 0.7
    n-pentane 0.01
    1-propoxy-2-propanol 15.67
    1-methoxy-2-propyl acetate 17.1
    2-(2-methoxypropoxy) propanol 24.56
    mesitylene 0.24
    ε-caprolactone 16.39
    p-cymene 0.54
    epichlorohydrin 60.68
    1,1,1-trichloroethane 2.69
    2-aminoethanol 4.37
    morpholine-4-carbaldehyde 85.22
    sulfolane 108.18
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 7.9
    n-hexyl acetate 7.01
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 28.99
    sec-butyl acetate 2.94
    tert-butyl acetate 4.26
    decalin 0.03
    glycerin 18.41
    diglyme 53.19
    acrylic acid 12.79
    isopropyl myristate 2.66
    n-butyric acid 5.81
    acetyl acetate 3.99
    di(2-ethylhexyl) phthalate 5.64
    ethyl propionate 4.26
    nitromethane 54.63
    1,2-diethoxyethane 10.74
    benzonitrile 4.83
    trioctyl phosphate 3.19
    1-bromopropane 0.87
    gamma-valerolactone 91.08
    n-decanol 1.25
    triethyl phosphate 4.02
    4-methyl-2-pentanol 0.68
    propionitrile 3.43
    vinylene carbonate 15.11
    1,1,2-trichlorotrifluoroethane 61.91
    DMS 14.74
    cumene 0.3
    2-octanol 0.91
    2-hexanone 5.19
    octyl acetate 3.73
    limonene 0.59
    1,2-dimethoxyethane 24.42
    ethyl orthosilicate 3.22
    tributyl phosphate 4.31
    diacetone alcohol 11.76
    N,N-dimethylaniline 2.67
    acrylonitrile 8.92
    aniline 2.56
    1,3-propanediol 5.49
    bromobenzene 1.54
    dibromomethane 2.33
    1,1,2,2-tetrachloroethane 15.48
    2-methyl-cyclohexyl acetate 5.24
    tetrabutyl urea 7.1
    diisobutyl methanol 0.82
    2-phenylethanol 4.09
    styrene 0.48
    dioctyl adipate 6.96
    dimethyl sulfate 27.53
    ethyl butyrate 4.18
    methyl lactate 16.19
    butyl lactate 10.52
    diethyl carbonate 3.38
    propanediol butyl ether 18.53
    triethyl orthoformate 5.2
    p-tert-butyltoluene 0.51
    methyl 4-tert-butylbenzoate 11.76
    morpholine 20.85
    tert-butylamine 0.41
    n-dodecanol 0.85
    dimethoxymethane 24.05
    ethylene carbonate 9.01
    cyrene 27.82
    2-ethoxyethyl acetate 17.16
    2-ethylhexyl acetate 4.04
    1,2,4-trichlorobenzene 5.44
    4-methylpyridine 8.53
    dibutyl ether 1.9
    2,6-dimethyl-4-heptanol 0.82
    DEF 10.69
    dimethyl isosorbide 49.94
    tetrachloroethylene 4.82
    eugenol 13.26
    triacetin 21.22
    span 80 15.51
    1,4-butanediol 2.54
    1,1-dichloroethane 2.63
    2-methyl-1-pentanol 1.58
    methyl formate 17.98
    2-methyl-1-butanol 1.52
    n-decane 0.05
    butyronitrile 2.09
    3,7-dimethyl-1-octanol 1.93
    1-chlorooctane 0.48
    1-chlorotetradecane 0.23
    n-nonane 0.04
    undecane 0.04
    tert-butylcyclohexane 0.03
    cyclooctane 0.01
    cyclopentanol 3.07
    tetrahydropyran 3.8
    tert-amyl methyl ether 1.37
    2,5,8-trioxanonane 39.51
    1-hexene 0.13
    2-isopropoxyethanol 9.08
    2,2,2-trifluoroethanol 5.15
    methyl butyrate 6.29

    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