(2E)-1-(2,6-Dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one

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  • Identifiers

    CAS number
    94441-99-3

    Molecular formula
    C17H16O5

    SMILES
    COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2O)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 60.43%
    Balsamic 46.4%
    Spicy 45.62%
    Vanilla 40.94%
    Phenolic 36.69%
    Floral 32.84%
    Fruity 31.77%
    Odorless 30.45%
    Powdery 30.34%
    Woody 29.48%

     

    Flavor
    Bitter 83.07%
    Odorless 29.31%
    Bland 20.92%
    Lovage 20.06%
    Parsley 19.95%
    Ethyl benzoate 19.62%
    Broom 19.4%
    Nitrile 19.33%
    Cedarleaf 19.31%
    Heather 19.26%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.77 (weak base)

    Molecular weight
    300.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    500°C

    Flash point

    • 205.7 ˚C est.

  • Synonyms

    • 2',6'-Dihydroxy-4,4'-dimethoxychalcone
    • 94441-99-3
    • (E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
    • DTXSID601146849
    • (2E)-1-(2,6-Dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one
    • 1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one
    • RefChem:905794
    • DTXCID101578425
    • 305-324-9
    • Gymnogrammene
    • 20621-49-2
    • MFCD00017364
    • (2E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
    • 1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
    • EINECS 305-324-9
    • (E)-2',6'-Dihydroxy-4,4'-dimethoxychalcone
    • SCHEMBL2632343
    • 2-Propen-1-one, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-
    • NXHNEWMDVUHUCV-VMPITWQZSA-N
    • LMPK12120311
    • AKOS040760995
    • FD65523
    • 2',6'-Dihydroxy 4',4-dimethoxychalcone
    • DB-292550
    • CS-0158834
    • NS00066287
    • ST50331402
    • (E)-1-(2,6-dihydroxy-4-methoxy-phenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
    • 94441-99-3

  • Applications

    (2E)-1-(2,6-Dihydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one, CAS number: 94441-99-3, is a chalcone-type aryl propenone that is primarily used as a synthetic building block in organic and medicinal chemistry. It is commonly employed as an intermediate in the preparation of bioactive chalcone derivatives and related compounds, and is also studied as a UV-absorbing component or stabilizer for coatings, inks, and polymer formulations. In cosmetics and personal care, it may be evaluated as an antioxidant or as a precursor for cosmetic actives. Additionally, it can serve as a research reagent in fragrance and flavor chemistry and as a precursor for more complex synthetic sequences.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.32
    methanol 12.67
    isopropanol 11.08
    water 0.0
    ethyl acetate 41.53
    n-propanol 12.66
    acetone 148.73
    n-butanol 8.02
    acetonitrile 35.37
    DMF 230.27
    toluene 4.87
    isobutanol 8.09
    1,4-dioxane 84.3
    methyl acetate 57.72
    THF 776.5
    2-butanone 89.82
    n-pentanol 6.95
    sec-butanol 10.58
    n-hexane 0.28
    ethylene glycol 8.75
    NMP 164.09
    cyclohexane 0.45
    DMSO 1812.91
    n-butyl acetate 18.12
    n-octanol 2.83
    chloroform 46.0
    n-propyl acetate 17.93
    acetic acid 36.21
    dichloromethane 39.61
    cyclohexanone 73.37
    propylene glycol 22.21
    isopropyl acetate 24.46
    DMAc 325.75
    2-ethoxyethanol 41.94
    isopentanol 7.86
    n-heptane 0.32
    ethyl formate 18.67
    1,2-dichloroethane 45.8
    n-hexanol 6.27
    2-methoxyethanol 107.85
    isobutyl acetate 10.69
    tetrachloromethane 2.99
    n-pentyl acetate 6.32
    transcutol 110.7
    n-heptanol 3.04
    ethylbenzene 2.6
    MIBK 24.93
    2-propoxyethanol 52.12
    tert-butanol 26.01
    MTBE 19.42
    2-butoxyethanol 15.3
    propionic acid 23.87
    o-xylene 3.71
    formic acid 13.34
    diethyl ether 18.26
    m-xylene 3.21
    p-xylene 3.74
    chlorobenzene 8.71
    dimethyl carbonate 46.31
    n-octane 0.14
    formamide 45.02
    cyclopentanone 258.59
    2-pentanone 49.31
    anisole 19.79
    cyclopentyl methyl ether 59.61
    gamma-butyrolactone 233.54
    1-methoxy-2-propanol 83.41
    pyridine 37.94
    3-pentanone 42.47
    furfural 84.86
    n-dodecane 0.22
    diethylene glycol 52.32
    diisopropyl ether 4.46
    tert-amyl alcohol 15.83
    acetylacetone 105.74
    n-hexadecane 0.27
    acetophenone 22.47
    methyl propionate 55.69
    isopentyl acetate 17.12
    trichloroethylene 90.16
    n-nonanol 3.27
    cyclohexanol 12.04
    benzyl alcohol 13.61
    2-ethylhexanol 4.9
    isooctanol 3.2
    dipropyl ether 12.27
    1,2-dichlorobenzene 10.23
    ethyl lactate 19.46
    propylene carbonate 45.26
    n-methylformamide 65.53
    2-pentanol 5.95
    n-pentane 0.2
    1-propoxy-2-propanol 36.73
    1-methoxy-2-propyl acetate 49.8
    2-(2-methoxypropoxy) propanol 32.76
    mesitylene 2.32
    ε-caprolactone 48.49
    p-cymene 2.83
    epichlorohydrin 263.17
    1,1,1-trichloroethane 28.91
    2-aminoethanol 15.74
    morpholine-4-carbaldehyde 119.77
    sulfolane 422.91
    2,2,4-trimethylpentane 0.37
    2-methyltetrahydrofuran 108.62
    n-hexyl acetate 10.05
    isooctane 0.25
    2-(2-butoxyethoxy)ethanol 33.55
    sec-butyl acetate 12.42
    tert-butyl acetate 33.2
    decalin 0.54
    glycerin 48.29
    diglyme 84.08
    acrylic acid 27.03
    isopropyl myristate 6.0
    n-butyric acid 22.19
    acetyl acetate 29.6
    di(2-ethylhexyl) phthalate 7.34
    ethyl propionate 23.46
    nitromethane 209.64
    1,2-diethoxyethane 27.13
    benzonitrile 12.63
    trioctyl phosphate 4.9
    1-bromopropane 12.02
    gamma-valerolactone 177.58
    n-decanol 2.64
    triethyl phosphate 16.41
    4-methyl-2-pentanol 4.8
    propionitrile 23.56
    vinylene carbonate 32.91
    1,1,2-trichlorotrifluoroethane 125.31
    DMS 28.36
    cumene 2.24
    2-octanol 1.92
    2-hexanone 24.9
    octyl acetate 6.85
    limonene 4.54
    1,2-dimethoxyethane 95.42
    ethyl orthosilicate 13.23
    tributyl phosphate 7.8
    diacetone alcohol 53.9
    N,N-dimethylaniline 12.65
    acrylonitrile 35.67
    aniline 14.85
    1,3-propanediol 21.95
    bromobenzene 8.01
    dibromomethane 21.36
    1,1,2,2-tetrachloroethane 74.56
    2-methyl-cyclohexyl acetate 16.4
    tetrabutyl urea 12.02
    diisobutyl methanol 4.56
    2-phenylethanol 13.37
    styrene 3.39
    dioctyl adipate 13.43
    dimethyl sulfate 130.48
    ethyl butyrate 18.99
    methyl lactate 48.74
    butyl lactate 11.13
    diethyl carbonate 16.32
    propanediol butyl ether 14.6
    triethyl orthoformate 18.41
    p-tert-butyltoluene 2.95
    methyl 4-tert-butylbenzoate 20.57
    morpholine 119.9
    tert-butylamine 7.18
    n-dodecanol 2.12
    dimethoxymethane 157.71
    ethylene carbonate 28.04
    cyrene 39.43
    2-ethoxyethyl acetate 17.37
    2-ethylhexyl acetate 11.84
    1,2,4-trichlorobenzene 16.83
    4-methylpyridine 27.6
    dibutyl ether 6.34
    2,6-dimethyl-4-heptanol 4.56
    DEF 53.27
    dimethyl isosorbide 76.72
    tetrachloroethylene 27.97
    eugenol 18.57
    triacetin 22.12
    span 80 17.58
    1,4-butanediol 6.63
    1,1-dichloroethane 26.19
    2-methyl-1-pentanol 6.74
    methyl formate 50.77
    2-methyl-1-butanol 7.24
    n-decane 0.34
    butyronitrile 14.11
    3,7-dimethyl-1-octanol 4.36
    1-chlorooctane 2.05
    1-chlorotetradecane 1.04
    n-nonane 0.26
    undecane 0.27
    tert-butylcyclohexane 0.49
    cyclooctane 0.19
    cyclopentanol 27.04
    tetrahydropyran 55.78
    tert-amyl methyl ether 16.11
    2,5,8-trioxanonane 66.14
    1-hexene 1.64
    2-isopropoxyethanol 24.24
    2,2,2-trifluoroethanol 16.87
    methyl butyrate 25.75

    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