2-(2,4-Dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-8-(3-methylbut-2-enyl)chromen-4-one

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  • Identifiers

    CAS number
    54835-68-6

    Molecular formula
    C30H34O5

    SMILES
    CC(=CCCC(=CCC1=C(OC2=C(C1=O)C=CC(=C2CC=C(C)C)O)C3=C(C=C(C=C3)O)O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 52.17%
    Spicy 39.33%
    Woody 32.18%
    Phenolic 31.68%
    Dry 26.05%
    Floral 25.78%
    Sweet 25.64%
    Herbal 24.37%
    Balsamic 23.85%
    Animal 22.28%

     

    Flavor
    Bitter 75.2%
    Cedarleaf 19.63%
    Lovage 19.61%
    Parsley 19.56%
    Oriental 19.02%
    Heather 18.87%
    Diterpene 18.71%
    Nitrile 18.71%
    Broom 18.66%
    Thymol 18.48%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.8

    pKa est.
    10.46 (weak base)

    Molecular weight
    474.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1210°C

    Flash point

    • 246.02 ˚C est.

  • Synonyms

    • 54835-68-6
    • DTXSID501107721
    • 2-(2,4-Dihydroxyphenyl)-3-(3,7-Dimethyl-2,6-Octadienyl)-7-Hydroxy-8-(3-Methyl-2-Butenyl)-4H-1-Benzopyran-4-One
    • 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3-(3,7-dimethyl-2,6-octadienyl)-7-hydroxy-8-(3-methyl-2-butenyl)-
    • DB-291614
    • 54835-68-6

  • Applications

    2-(2,4-Dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dienyl)-7-hydroxy-8-(3-methylbut-2-enyl)chromen-4-one (CAS 54835-68-6) is a prenylated chromone bearing a catechol moiety that serves as a versatile intermediate in organic synthesis and pharmaceutical chemistry, providing a scaffold for the development of flavonoid-like derivatives; it is also evaluated as an antioxidant and stabilizer in cosmetic and personal care formulations, and as an additive or stabilizer in polymers and coatings to enhance aging resistance; the compound may be explored as a fragrance-related intermediate or odorant precursor, and can function as a starting point in agrochemical research for the design of plant-protection agents.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.91
    methanol 3.82
    isopropanol 1.97
    water 0.0
    ethyl acetate 4.27
    n-propanol 3.89
    acetone 7.16
    n-butanol 2.57
    acetonitrile 1.83
    DMF 28.29
    toluene 2.2
    isobutanol 2.49
    1,4-dioxane 16.22
    methyl acetate 8.31
    THF 47.74
    2-butanone 11.32
    n-pentanol 2.92
    sec-butanol 2.94
    n-hexane 0.07
    ethylene glycol 1.07
    NMP 51.83
    cyclohexane 0.07
    DMSO 26.35
    n-butyl acetate 4.15
    n-octanol 1.48
    chloroform 17.91
    n-propyl acetate 4.91
    acetic acid 15.43
    dichloromethane 14.93
    cyclohexanone 14.59
    propylene glycol 4.66
    isopropyl acetate 3.46
    DMAc 65.71
    2-ethoxyethanol 12.97
    isopentanol 2.34
    n-heptane 0.08
    ethyl formate 3.07
    1,2-dichloroethane 7.35
    n-hexanol 1.79
    2-methoxyethanol 21.63
    isobutyl acetate 3.61
    tetrachloromethane 0.65
    n-pentyl acetate 5.75
    transcutol 92.93
    n-heptanol 1.94
    ethylbenzene 0.93
    MIBK 3.89
    2-propoxyethanol 18.04
    tert-butanol 2.75
    MTBE 3.0
    2-butoxyethanol 12.2
    propionic acid 8.94
    o-xylene 1.07
    formic acid 4.76
    diethyl ether 2.12
    m-xylene 1.11
    p-xylene 1.51
    chlorobenzene 3.21
    dimethyl carbonate 6.82
    n-octane 0.04
    formamide 6.36
    cyclopentanone 26.98
    2-pentanone 5.64
    anisole 5.34
    cyclopentyl methyl ether 7.03
    gamma-butyrolactone 34.68
    1-methoxy-2-propanol 20.46
    pyridine 17.94
    3-pentanone 5.06
    furfural 25.91
    n-dodecane 0.04
    diethylene glycol 10.47
    diisopropyl ether 0.55
    tert-amyl alcohol 3.4
    acetylacetone 12.29
    n-hexadecane 0.05
    acetophenone 6.99
    methyl propionate 7.95
    isopentyl acetate 5.08
    trichloroethylene 30.38
    n-nonanol 1.75
    cyclohexanol 2.4
    benzyl alcohol 5.56
    2-ethylhexanol 1.39
    isooctanol 1.99
    dipropyl ether 2.52
    1,2-dichlorobenzene 3.14
    ethyl lactate 5.12
    propylene carbonate 10.92
    n-methylformamide 9.13
    2-pentanol 1.62
    n-pentane 0.05
    1-propoxy-2-propanol 14.01
    1-methoxy-2-propyl acetate 13.93
    2-(2-methoxypropoxy) propanol 19.36
    mesitylene 0.49
    ε-caprolactone 16.04
    p-cymene 0.71
    epichlorohydrin 51.54
    1,1,1-trichloroethane 4.11
    2-aminoethanol 3.39
    morpholine-4-carbaldehyde 53.97
    sulfolane 56.93
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 12.98
    n-hexyl acetate 5.79
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 23.46
    sec-butyl acetate 3.43
    tert-butyl acetate 6.08
    decalin 0.08
    glycerin 10.46
    diglyme 44.78
    acrylic acid 10.85
    isopropyl myristate 1.95
    n-butyric acid 7.65
    acetyl acetate 4.22
    di(2-ethylhexyl) phthalate 3.97
    ethyl propionate 4.18
    nitromethane 25.36
    1,2-diethoxyethane 11.47
    benzonitrile 3.48
    trioctyl phosphate 2.0
    1-bromopropane 2.05
    gamma-valerolactone 66.32
    n-decanol 1.12
    triethyl phosphate 3.08
    4-methyl-2-pentanol 1.18
    propionitrile 2.31
    vinylene carbonate 10.66
    1,1,2-trichlorotrifluoroethane 49.31
    DMS 9.87
    cumene 0.69
    2-octanol 1.18
    2-hexanone 5.74
    octyl acetate 2.8
    limonene 0.86
    1,2-dimethoxyethane 20.86
    ethyl orthosilicate 3.11
    tributyl phosphate 2.56
    diacetone alcohol 13.24
    N,N-dimethylaniline 3.99
    acrylonitrile 4.32
    aniline 4.69
    1,3-propanediol 5.36
    bromobenzene 2.8
    dibromomethane 5.55
    1,1,2,2-tetrachloroethane 21.98
    2-methyl-cyclohexyl acetate 4.94
    tetrabutyl urea 4.18
    diisobutyl methanol 1.07
    2-phenylethanol 5.06
    styrene 1.21
    dioctyl adipate 4.95
    dimethyl sulfate 16.65
    ethyl butyrate 3.61
    methyl lactate 10.34
    butyl lactate 8.84
    diethyl carbonate 2.65
    propanediol butyl ether 14.63
    triethyl orthoformate 4.94
    p-tert-butyltoluene 0.79
    methyl 4-tert-butylbenzoate 11.44
    morpholine 24.27
    tert-butylamine 0.9
    n-dodecanol 0.72
    dimethoxymethane 18.18
    ethylene carbonate 6.58
    cyrene 22.32
    2-ethoxyethyl acetate 15.02
    2-ethylhexyl acetate 3.59
    1,2,4-trichlorobenzene 6.67
    4-methylpyridine 10.89
    dibutyl ether 2.1
    2,6-dimethyl-4-heptanol 1.07
    DEF 9.68
    dimethyl isosorbide 39.14
    tetrachloroethylene 9.45
    eugenol 11.87
    triacetin 14.83
    span 80 15.23
    1,4-butanediol 1.99
    1,1-dichloroethane 4.51
    2-methyl-1-pentanol 3.11
    methyl formate 7.35
    2-methyl-1-butanol 2.85
    n-decane 0.08
    butyronitrile 1.8
    3,7-dimethyl-1-octanol 1.77
    1-chlorooctane 0.6
    1-chlorotetradecane 0.22
    n-nonane 0.06
    undecane 0.06
    tert-butylcyclohexane 0.09
    cyclooctane 0.03
    cyclopentanol 4.47
    tetrahydropyran 7.76
    tert-amyl methyl ether 2.9
    2,5,8-trioxanonane 28.83
    1-hexene 0.49
    2-isopropoxyethanol 9.32
    2,2,2-trifluoroethanol 4.1
    methyl butyrate 5.91

    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