2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-3-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one

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  • Identifiers

    CAS number
    60791-49-3

    Molecular formula
    C21H20O6

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

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 54.47%
    Spicy 40.14%
    Woody 33.33%
    Odorless 30.16%
    Fruity 29.73%
    Smoky 28.46%
    Sweet 28.38%
    Medicinal 27.44%
    Burnt 27.16%
    Dry 25.93%

     

    Flavor
    Bitter 93.01%
    Odorless 21.18%
    Cedarleaf 20.44%
    Parsley 20.18%
    Bland 20.14%
    Lovage 19.72%
    Nitrile 18.77%
    Sweet-like 18.72%
    Ripe apricot 18.7%
    Eugenol 18.55%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    10.3 (weak base)

    Molecular weight
    368.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    959°C

    Melting point expt.

    • 165 °C

    Flash point

    • 237.41 ˚C est.

  • Synonyms

    • 60791-49-3
    • 2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-3-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
    • Integrin?
    • Y8K9FD59TY
    • DTXSID901121391
    • LMPK12110897
    • 2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-3-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
    • DB-291615
    • 2',4',5-Trihydroxy-7-methoxy-3-prenylflavone
    • 2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one
    • 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-(3-methyl-2-buten-1-yl)-
    • 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-(3-methyl-2-butenyl)-
    • 60791-49-3

  • Applications

    2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-3-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one (CAS number: 60791-49-3) may be used as an intermediate in the synthesis of flavonoid derivatives for pharmaceutical research; may serve as a fragrance ingredient or aroma precursor in perfumery; may act as an antioxidant or UV stabilizer in cosmetics and personal care formulations; may function as an antioxidant/stabilizer in polymers and plastics processing; and may be evaluated as a flavonoid scaffold for agricultural or plant-science research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.0
    methanol 2.09
    isopropanol 1.82
    water 0.0
    ethyl acetate 2.36
    n-propanol 2.85
    acetone 6.2
    n-butanol 1.85
    acetonitrile 3.33
    DMF 95.17
    toluene 0.26
    isobutanol 1.97
    1,4-dioxane 7.59
    methyl acetate 6.73
    THF 39.94
    2-butanone 8.66
    n-pentanol 1.8
    sec-butanol 2.13
    n-hexane 0.01
    ethylene glycol 6.82
    NMP 110.7
    cyclohexane 0.01
    DMSO 335.03
    n-butyl acetate 3.47
    n-octanol 0.81
    chloroform 2.03
    n-propyl acetate 3.75
    acetic acid 19.53
    dichloromethane 1.93
    cyclohexanone 11.17
    propylene glycol 17.86
    isopropyl acetate 2.0
    DMAc 128.48
    2-ethoxyethanol 19.97
    isopentanol 1.84
    n-heptane 0.01
    ethyl formate 2.82
    1,2-dichloroethane 2.03
    n-hexanol 0.81
    2-methoxyethanol 51.0
    isobutyl acetate 2.9
    tetrachloromethane 0.12
    n-pentyl acetate 2.72
    transcutol 123.14
    n-heptanol 1.02
    ethylbenzene 0.19
    MIBK 2.59
    2-propoxyethanol 23.83
    tert-butanol 2.93
    MTBE 1.03
    2-butoxyethanol 11.69
    propionic acid 9.6
    o-xylene 0.22
    formic acid 9.79
    diethyl ether 0.47
    m-xylene 0.21
    p-xylene 0.37
    chlorobenzene 0.68
    dimethyl carbonate 8.01
    n-octane 0.01
    formamide 16.38
    cyclopentanone 36.36
    2-pentanone 3.45
    anisole 1.94
    cyclopentyl methyl ether 3.1
    gamma-butyrolactone 58.73
    1-methoxy-2-propanol 39.83
    pyridine 7.97
    3-pentanone 2.59
    furfural 35.79
    n-dodecane 0.01
    diethylene glycol 37.19
    diisopropyl ether 0.17
    tert-amyl alcohol 2.73
    acetylacetone 10.74
    n-hexadecane 0.02
    acetophenone 5.07
    methyl propionate 6.22
    isopentyl acetate 4.13
    trichloroethylene 8.21
    n-nonanol 0.97
    cyclohexanol 1.74
    benzyl alcohol 4.25
    2-ethylhexanol 0.72
    isooctanol 1.1
    dipropyl ether 0.92
    1,2-dichlorobenzene 0.9
    ethyl lactate 8.8
    propylene carbonate 14.66
    n-methylformamide 21.55
    2-pentanol 0.88
    n-pentane 0.01
    1-propoxy-2-propanol 17.11
    1-methoxy-2-propyl acetate 15.17
    2-(2-methoxypropoxy) propanol 24.03
    mesitylene 0.12
    ε-caprolactone 14.61
    p-cymene 0.3
    epichlorohydrin 52.98
    1,1,1-trichloroethane 1.21
    2-aminoethanol 10.0
    morpholine-4-carbaldehyde 88.09
    sulfolane 164.1
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 7.16
    n-hexyl acetate 3.27
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 28.19
    sec-butyl acetate 2.22
    tert-butyl acetate 3.79
    decalin 0.02
    glycerin 51.27
    diglyme 49.69
    acrylic acid 15.38
    isopropyl myristate 1.46
    n-butyric acid 6.89
    acetyl acetate 2.75
    di(2-ethylhexyl) phthalate 3.73
    ethyl propionate 3.13
    nitromethane 61.45
    1,2-diethoxyethane 6.32
    benzonitrile 3.34
    trioctyl phosphate 2.17
    1-bromopropane 0.41
    gamma-valerolactone 86.22
    n-decanol 0.72
    triethyl phosphate 3.4
    4-methyl-2-pentanol 0.77
    propionitrile 2.71
    vinylene carbonate 11.65
    1,1,2-trichlorotrifluoroethane 74.95
    DMS 9.69
    cumene 0.18
    2-octanol 0.56
    2-hexanone 4.0
    octyl acetate 2.09
    limonene 0.35
    1,2-dimethoxyethane 23.6
    ethyl orthosilicate 2.63
    tributyl phosphate 3.11
    diacetone alcohol 17.43
    N,N-dimethylaniline 1.81
    acrylonitrile 7.28
    aniline 1.99
    1,3-propanediol 12.06
    bromobenzene 0.46
    dibromomethane 0.67
    1,1,2,2-tetrachloroethane 7.36
    2-methyl-cyclohexyl acetate 4.1
    tetrabutyl urea 5.41
    diisobutyl methanol 0.68
    2-phenylethanol 3.51
    styrene 0.23
    dioctyl adipate 4.64
    dimethyl sulfate 32.67
    ethyl butyrate 3.12
    methyl lactate 22.68
    butyl lactate 8.64
    diethyl carbonate 2.74
    propanediol butyl ether 16.73
    triethyl orthoformate 3.88
    p-tert-butyltoluene 0.31
    methyl 4-tert-butylbenzoate 9.61
    morpholine 19.29
    tert-butylamine 0.57
    n-dodecanol 0.52
    dimethoxymethane 20.04
    ethylene carbonate 7.37
    cyrene 30.09
    2-ethoxyethyl acetate 9.65
    2-ethylhexyl acetate 2.66
    1,2,4-trichlorobenzene 2.33
    4-methylpyridine 5.48
    dibutyl ether 0.93
    2,6-dimethyl-4-heptanol 0.68
    DEF 9.36
    dimethyl isosorbide 42.9
    tetrachloroethylene 2.14
    eugenol 11.67
    triacetin 12.98
    span 80 13.64
    1,4-butanediol 4.16
    1,1-dichloroethane 1.04
    2-methyl-1-pentanol 1.94
    methyl formate 14.21
    2-methyl-1-butanol 2.02
    n-decane 0.02
    butyronitrile 1.76
    3,7-dimethyl-1-octanol 1.16
    1-chlorooctane 0.17
    1-chlorotetradecane 0.1
    n-nonane 0.01
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 4.51
    tetrahydropyran 2.42
    tert-amyl methyl ether 1.17
    2,5,8-trioxanonane 38.01
    1-hexene 0.08
    2-isopropoxyethanol 11.68
    2,2,2-trifluoroethanol 7.22
    methyl butyrate 5.36

    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