(4E)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one

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  • Identifiers

    CAS number
    128700-99-2

    Molecular formula
    C22H26O6

    SMILES
    COC1=CC(=CC(=C1O)OC)CCC(=O)/C=C/CCC2=CC(=C(C=C2)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Spicy 59.48%
    Vanilla 49.5%
    Sweet 42.29%
    Balsamic 41.56%
    Warm 31.03%
    Woody 29.1%
    Powdery 28.2%
    Odorless 28.19%
    Floral 28.05%
    Creamy 27.18%

     

    Flavor
    Woody 32.1%
    Bitter 31.43%
    Spicy 29.86%
    Spice 27.22%
    Odorless 25.48%
    Sweet 24.55%
    Bland 23.2%
    Mild 22.94%
    Faint 21.77%
    Parsley 21.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    10.66 (weak base)

    Molecular weight
    386.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    648°C

    Flash point

    • 203.34 ˚C est.

  • Synonyms

    • DTXSID501130142
    • 128700-99-2
    • (4E)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one
    • RefChem:1050474
    • DTXCID101561630
    • Isogingerenone B
    • (4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
    • (E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
    • SCHEMBL29767083
    • CHEBI:175922
    • SY499777
    • 1-(4'-hydroxy-3',5'-dimethoxyphenyl)-7-(4'-hydroxy-3'-methoxyphenyl)-4-hepten-3-one
    • 1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxy-phenyl)hept-4-en-3-one
    • 1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one
    • 128700-99-2

  • Applications

    For the compound (4E)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one (CAS 128700-99-2), typical applications include fragrance and cosmetics/personal care as an odorant and fragrance ingredient; household consumer products as a fragrance additive; pharmaceutical and medicinal chemistry research as a synthetic building block for diaryl enone compounds; and materials science as a precursor for organic dyes and conjugated polymers used in coatings and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.67
    methanol 15.18
    isopropanol 15.08
    water 0.02
    ethyl acetate 24.95
    n-propanol 21.02
    acetone 100.2
    n-butanol 11.34
    acetonitrile 19.64
    DMF 58.39
    toluene 9.75
    isobutanol 10.05
    1,4-dioxane 91.68
    methyl acetate 33.07
    THF 418.05
    2-butanone 59.04
    n-pentanol 13.07
    sec-butanol 16.68
    n-hexane 0.87
    ethylene glycol 6.12
    NMP 34.54
    cyclohexane 3.09
    DMSO 618.66
    n-butyl acetate 9.38
    n-octanol 8.26
    chloroform 56.25
    n-propyl acetate 15.35
    acetic acid 36.52
    dichloromethane 65.95
    cyclohexanone 70.38
    propylene glycol 8.45
    isopropyl acetate 12.75
    DMAc 77.4
    2-ethoxyethanol 44.45
    isopentanol 7.88
    n-heptane 1.16
    ethyl formate 19.37
    1,2-dichloroethane 50.87
    n-hexanol 8.84
    2-methoxyethanol 49.0
    isobutyl acetate 7.71
    tetrachloromethane 6.15
    n-pentyl acetate 13.18
    transcutol 48.99
    n-heptanol 8.29
    ethylbenzene 5.46
    MIBK 12.87
    2-propoxyethanol 30.63
    tert-butanol 18.74
    MTBE 13.58
    2-butoxyethanol 21.84
    propionic acid 19.83
    o-xylene 5.62
    formic acid 13.26
    diethyl ether 19.5
    m-xylene 3.75
    p-xylene 6.27
    chlorobenzene 11.86
    dimethyl carbonate 17.31
    n-octane 1.08
    formamide 31.47
    cyclopentanone 141.62
    2-pentanone 31.35
    anisole 13.96
    cyclopentyl methyl ether 27.32
    gamma-butyrolactone 96.25
    1-methoxy-2-propanol 28.52
    pyridine 56.08
    3-pentanone 26.78
    furfural 47.66
    n-dodecane 0.91
    diethylene glycol 24.4
    diisopropyl ether 3.37
    tert-amyl alcohol 15.28
    acetylacetone 51.93
    n-hexadecane 1.04
    acetophenone 17.91
    methyl propionate 25.02
    isopentyl acetate 9.12
    trichloroethylene 73.62
    n-nonanol 9.22
    cyclohexanol 15.54
    benzyl alcohol 15.27
    2-ethylhexanol 5.42
    isooctanol 6.96
    dipropyl ether 8.99
    1,2-dichlorobenzene 10.27
    ethyl lactate 10.52
    propylene carbonate 22.67
    n-methylformamide 27.89
    2-pentanol 6.67
    n-pentane 0.78
    1-propoxy-2-propanol 17.7
    1-methoxy-2-propyl acetate 16.96
    2-(2-methoxypropoxy) propanol 18.88
    mesitylene 2.22
    ε-caprolactone 40.27
    p-cymene 3.2
    epichlorohydrin 127.37
    1,1,1-trichloroethane 24.79
    2-aminoethanol 11.35
    morpholine-4-carbaldehyde 43.36
    sulfolane 141.15
    2,2,4-trimethylpentane 0.6
    2-methyltetrahydrofuran 66.03
    n-hexyl acetate 14.34
    isooctane 0.31
    2-(2-butoxyethoxy)ethanol 25.5
    sec-butyl acetate 7.99
    tert-butyl acetate 14.71
    decalin 1.14
    glycerin 13.79
    diglyme 54.67
    acrylic acid 19.48
    isopropyl myristate 6.58
    n-butyric acid 18.12
    acetyl acetate 18.57
    di(2-ethylhexyl) phthalate 7.41
    ethyl propionate 13.0
    nitromethane 93.95
    1,2-diethoxyethane 22.67
    benzonitrile 13.98
    trioctyl phosphate 6.1
    1-bromopropane 16.65
    gamma-valerolactone 101.48
    n-decanol 7.07
    triethyl phosphate 7.72
    4-methyl-2-pentanol 3.84
    propionitrile 17.61
    vinylene carbonate 21.83
    1,1,2-trichlorotrifluoroethane 54.94
    DMS 15.65
    cumene 3.32
    2-octanol 6.2
    2-hexanone 20.54
    octyl acetate 9.04
    limonene 4.43
    1,2-dimethoxyethane 65.34
    ethyl orthosilicate 7.17
    tributyl phosphate 6.72
    diacetone alcohol 22.59
    N,N-dimethylaniline 8.68
    acrylonitrile 24.36
    aniline 13.62
    1,3-propanediol 18.84
    bromobenzene 11.09
    dibromomethane 37.59
    1,1,2,2-tetrachloroethane 59.84
    2-methyl-cyclohexyl acetate 10.22
    tetrabutyl urea 10.99
    diisobutyl methanol 3.69
    2-phenylethanol 13.25
    styrene 6.29
    dioctyl adipate 11.98
    dimethyl sulfate 32.56
    ethyl butyrate 9.66
    methyl lactate 14.77
    butyl lactate 10.83
    diethyl carbonate 7.44
    propanediol butyl ether 15.84
    triethyl orthoformate 8.98
    p-tert-butyltoluene 2.89
    methyl 4-tert-butylbenzoate 16.36
    morpholine 88.41
    tert-butylamine 6.64
    n-dodecanol 5.39
    dimethoxymethane 56.63
    ethylene carbonate 19.32
    cyrene 23.84
    2-ethoxyethyl acetate 23.06
    2-ethylhexyl acetate 6.92
    1,2,4-trichlorobenzene 13.55
    4-methylpyridine 26.07
    dibutyl ether 10.07
    2,6-dimethyl-4-heptanol 3.69
    DEF 24.54
    dimethyl isosorbide 31.07
    tetrachloroethylene 37.16
    eugenol 16.18
    triacetin 18.06
    span 80 14.32
    1,4-butanediol 10.93
    1,1-dichloroethane 28.22
    2-methyl-1-pentanol 9.6
    methyl formate 28.72
    2-methyl-1-butanol 8.64
    n-decane 1.66
    butyronitrile 12.67
    3,7-dimethyl-1-octanol 6.26
    1-chlorooctane 5.76
    1-chlorotetradecane 2.63
    n-nonane 1.4
    undecane 1.19
    tert-butylcyclohexane 0.74
    cyclooctane 0.96
    cyclopentanol 26.07
    tetrahydropyran 73.01
    tert-amyl methyl ether 10.34
    2,5,8-trioxanonane 38.04
    1-hexene 3.59
    2-isopropoxyethanol 25.19
    2,2,2-trifluoroethanol 15.81
    methyl butyrate 17.54

    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