5-Hydroxy-3-(4-hydroxybenzyl)-7,8-dimethoxy-4-chromanone

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  • Identifiers

    CAS number
    93078-82-1

    Molecular formula
    C18H18O6

    SMILES
    COC1=C(C2=C(C(=C1)O)C(=O)C(CO2)CC3=CC=C(C=C3)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 54.81%
    Spicy 54.12%
    Sweet 51.17%
    Vanilla 45.57%
    Balsamic 36.02%
    Smoky 34.0%
    Woody 29.44%
    Odorless 28.58%
    Powdery 26.46%
    Clove 25.82%

     

    Flavor
    Bitter 85.39%
    Bland 24.81%
    Parsley 21.43%
    Lovage 20.81%
    Cedarleaf 20.6%
    Sweet-like 19.98%
    Eugenol 19.76%
    Odorless 19.69%
    Ethyl benzoate 19.57%
    Ripe apricot 19.21%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    9.34 (weak base)

    Molecular weight
    330.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    748°C

    Flash point

    • 202.48 ˚C est.

  • Synonyms

    • 5-Hydroxy-3-(4-hydroxybenzyl)-7,8-dimethoxy-4-chromanone
    • 7-O-Methyl-3,9-dihydropunctatin
    • CHEBI:175209
    • DTXSID301127460
    • 93078-82-1
    • 2,3-Dihydro-5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy-4H-1-benzopyran-4-one
    • 5-Hydroxy-3-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy-2,3-dihydro-4H-1-benzopyran-4-one
    • 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy-2,3-dihydrochromen-4-one
    • 5-hydroxy-3-[(4-hydroxyphenyl)methyl]-7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one
    • 93078-82-1

  • Applications

    5-Hydroxy-3-(4-hydroxybenzyl)-7,8-dimethoxy-4-chromanone is primarily used as an intermediate in chemical synthesis, serving as a building block for chromanone- and flavonoid-like derivatives in pharmaceutical research and development. It is commonly evaluated as an intermediate for the synthesis of agrochemicals and bioactive natural-product mimetics. In cosmetics and personal care, it may be employed as a fragrance-related building block or scaffold for cosmetic actives in formulation studies. In polymer and materials science, it may serve as a potential antioxidant additive or stabilizer to improve formulation stability. In chemical research, it functions as a synthetic reference material and starting point for further functionalization of the chromanone framework.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.91
    methanol 10.98
    isopropanol 7.73
    water 0.02
    ethyl acetate 31.5
    n-propanol 7.76
    acetone 98.51
    n-butanol 6.96
    acetonitrile 34.84
    DMF 116.61
    toluene 6.07
    isobutanol 6.63
    1,4-dioxane 58.99
    methyl acetate 39.18
    THF 245.45
    2-butanone 50.92
    n-pentanol 7.49
    sec-butanol 5.77
    n-hexane 0.15
    ethylene glycol 9.6
    NMP 83.93
    cyclohexane 0.49
    DMSO 525.75
    n-butyl acetate 15.22
    n-octanol 7.09
    chloroform 43.03
    n-propyl acetate 19.7
    acetic acid 47.96
    dichloromethane 52.79
    cyclohexanone 65.72
    propylene glycol 6.87
    isopropyl acetate 18.88
    DMAc 153.47
    2-ethoxyethanol 34.99
    isopentanol 9.17
    n-heptane 0.4
    ethyl formate 24.51
    1,2-dichloroethane 48.19
    n-hexanol 7.86
    2-methoxyethanol 63.63
    isobutyl acetate 12.97
    tetrachloromethane 4.28
    n-pentyl acetate 12.2
    transcutol 48.34
    n-heptanol 7.06
    ethylbenzene 3.96
    MIBK 19.97
    2-propoxyethanol 38.13
    tert-butanol 17.14
    MTBE 8.83
    2-butoxyethanol 23.14
    propionic acid 17.88
    o-xylene 4.99
    formic acid 23.09
    diethyl ether 8.47
    m-xylene 4.92
    p-xylene 5.79
    chlorobenzene 14.16
    dimethyl carbonate 35.33
    n-octane 0.32
    formamide 49.01
    cyclopentanone 127.6
    2-pentanone 33.9
    anisole 13.59
    cyclopentyl methyl ether 25.8
    gamma-butyrolactone 134.15
    1-methoxy-2-propanol 39.86
    pyridine 37.25
    3-pentanone 25.7
    furfural 81.48
    n-dodecane 0.52
    diethylene glycol 51.07
    diisopropyl ether 3.12
    tert-amyl alcohol 10.03
    acetylacetone 72.64
    n-hexadecane 0.62
    acetophenone 22.89
    methyl propionate 32.64
    isopentyl acetate 16.36
    trichloroethylene 93.89
    n-nonanol 7.58
    cyclohexanol 11.05
    benzyl alcohol 16.3
    2-ethylhexanol 6.82
    isooctanol 6.78
    dipropyl ether 7.47
    1,2-dichlorobenzene 15.05
    ethyl lactate 18.83
    propylene carbonate 45.29
    n-methylformamide 45.5
    2-pentanol 4.58
    n-pentane 0.15
    1-propoxy-2-propanol 24.72
    1-methoxy-2-propyl acetate 29.65
    2-(2-methoxypropoxy) propanol 27.38
    mesitylene 3.17
    ε-caprolactone 43.26
    p-cymene 4.71
    epichlorohydrin 149.11
    1,1,1-trichloroethane 25.65
    2-aminoethanol 10.08
    morpholine-4-carbaldehyde 77.82
    sulfolane 194.19
    2,2,4-trimethylpentane 0.29
    2-methyltetrahydrofuran 42.49
    n-hexyl acetate 15.29
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 30.91
    sec-butyl acetate 11.99
    tert-butyl acetate 22.02
    decalin 0.56
    glycerin 25.52
    diglyme 63.18
    acrylic acid 25.75
    isopropyl myristate 8.48
    n-butyric acid 21.58
    acetyl acetate 30.5
    di(2-ethylhexyl) phthalate 11.65
    ethyl propionate 18.39
    nitromethane 156.79
    1,2-diethoxyethane 17.64
    benzonitrile 22.59
    trioctyl phosphate 9.02
    1-bromopropane 9.43
    gamma-valerolactone 118.64
    n-decanol 6.0
    triethyl phosphate 13.71
    4-methyl-2-pentanol 4.99
    propionitrile 23.31
    vinylene carbonate 40.07
    1,1,2-trichlorotrifluoroethane 83.75
    DMS 24.2
    cumene 3.21
    2-octanol 4.61
    2-hexanone 22.8
    octyl acetate 10.93
    limonene 5.6
    1,2-dimethoxyethane 66.46
    ethyl orthosilicate 11.45
    tributyl phosphate 10.1
    diacetone alcohol 37.84
    N,N-dimethylaniline 10.11
    acrylonitrile 40.66
    aniline 13.38
    1,3-propanediol 19.44
    bromobenzene 12.91
    dibromomethane 24.11
    1,1,2,2-tetrachloroethane 64.21
    2-methyl-cyclohexyl acetate 16.12
    tetrabutyl urea 15.65
    diisobutyl methanol 5.25
    2-phenylethanol 17.61
    styrene 4.59
    dioctyl adipate 14.98
    dimethyl sulfate 78.95
    ethyl butyrate 15.26
    methyl lactate 30.17
    butyl lactate 13.96
    diethyl carbonate 13.41
    propanediol butyl ether 17.75
    triethyl orthoformate 13.44
    p-tert-butyltoluene 4.2
    methyl 4-tert-butylbenzoate 23.84
    morpholine 55.86
    tert-butylamine 4.92
    n-dodecanol 4.85
    dimethoxymethane 83.31
    ethylene carbonate 35.06
    cyrene 39.38
    2-ethoxyethyl acetate 22.41
    2-ethylhexyl acetate 12.38
    1,2,4-trichlorobenzene 20.96
    4-methylpyridine 30.17
    dibutyl ether 7.35
    2,6-dimethyl-4-heptanol 5.25
    DEF 35.44
    dimethyl isosorbide 51.92
    tetrachloroethylene 36.87
    eugenol 23.76
    triacetin 25.04
    span 80 18.49
    1,4-butanediol 9.23
    1,1-dichloroethane 24.69
    2-methyl-1-pentanol 8.26
    methyl formate 54.67
    2-methyl-1-butanol 7.2
    n-decane 0.77
    butyronitrile 16.27
    3,7-dimethyl-1-octanol 7.69
    1-chlorooctane 4.18
    1-chlorotetradecane 2.14
    n-nonane 0.58
    undecane 0.62
    tert-butylcyclohexane 0.46
    cyclooctane 0.26
    cyclopentanol 18.59
    tetrahydropyran 29.48
    tert-amyl methyl ether 7.76
    2,5,8-trioxanonane 50.63
    1-hexene 1.06
    2-isopropoxyethanol 23.99
    2,2,2-trifluoroethanol 28.35
    methyl butyrate 24.63

    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