(2E)-1-[3-[(1R,5R,6S)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(4-hydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)-2-propen-1-one

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  • Identifiers

    CAS number
    89803-84-9

    Molecular formula
    C40H38O8

    SMILES
    CC1=C[C@H]([C@H]([C@@H](C1)C2=CC=C(C=C2)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=CC(=C4O)C(=O)/C=C/C5=CC=C(C=C5)O)O

    Safety labels

  • Odor profile

    Fragrance
    Spicy 41.89%
    Phenolic 37.31%
    Sweet 36.91%
    Odorless 35.53%
    Balsamic 33.5%
    Fruity 28.87%
    Bitter 24.94%
    Herbal 23.04%
    Woody 22.19%
    Vanilla 21.47%

     

    Flavor
    Bitter 95.53%
    Odorless 26.05%
    Cedarleaf 20.05%
    Nitrile 19.72%
    Lovage 19.69%
    Bland 19.51%
    Sweet-like 19.04%
    Parsley 18.62%
    Very strong 18.53%
    Broom 18.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.5

    pKa est.
    10.35 (weak base)

    Molecular weight
    646.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1807°C

    Flash point

    • 281.56 ˚C est.

  • Synonyms

    • DTXSID501098948
    • (2E)-1-[3-[(1R,5R,6S)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(4-hydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
    • 89803-84-9
    • 89803-84-9

  • Applications

    Applications of the compound (2E)-1-[3-[(1R,5R,6S)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(4-hydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)-2-propen-1-one (CAS 89803-84-9) span several industrial segments. It is commonly used as an intermediate in organic synthesis for the preparation of dyes, polymers, and pharmaceutical scaffolds; it may also serve as an antioxidant and UV-stabilizer in polymers, coatings, and personal-care formulations. In perfumery and cosmetics, it can function as a fragrance intermediate or odorant source, while in coatings and inks it may act as a colorant precursor or stabilizing additive. Additionally, the polyphenolic framework makes it a useful building block in pharmaceutical research for the development of bioactive compounds, with derivatization potential to tune activity and properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.11
    methanol 5.75
    isopropanol 0.9
    water 0.01
    ethyl acetate 1.59
    n-propanol 2.0
    acetone 5.17
    n-butanol 1.03
    acetonitrile 0.83
    DMF 28.31
    toluene 0.58
    isobutanol 0.76
    1,4-dioxane 10.25
    methyl acetate 2.66
    THF 34.26
    2-butanone 4.85
    n-pentanol 0.99
    sec-butanol 0.98
    n-hexane 0.03
    ethylene glycol 1.54
    NMP 22.5
    cyclohexane 0.02
    DMSO 27.57
    n-butyl acetate 0.68
    n-octanol 0.61
    chloroform 2.81
    n-propyl acetate 1.08
    acetic acid 9.27
    dichloromethane 2.06
    cyclohexanone 4.55
    propylene glycol 4.84
    isopropyl acetate 0.98
    DMAc 31.4
    2-ethoxyethanol 9.3
    isopentanol 0.54
    n-heptane 0.03
    ethyl formate 1.75
    1,2-dichloroethane 1.27
    n-hexanol 0.45
    2-methoxyethanol 21.39
    isobutyl acetate 0.52
    tetrachloromethane 0.17
    n-pentyl acetate 1.22
    transcutol 21.41
    n-heptanol 0.6
    ethylbenzene 0.24
    MIBK 1.03
    2-propoxyethanol 9.6
    tert-butanol 0.81
    MTBE 0.87
    2-butoxyethanol 5.0
    propionic acid 3.19
    o-xylene 0.25
    formic acid 6.2
    diethyl ether 1.12
    m-xylene 0.27
    p-xylene 0.25
    chlorobenzene 0.52
    dimethyl carbonate 3.44
    n-octane 0.02
    formamide 6.82
    cyclopentanone 13.47
    2-pentanone 2.4
    anisole 1.79
    cyclopentyl methyl ether 2.47
    gamma-butyrolactone 15.24
    1-methoxy-2-propanol 16.13
    pyridine 6.34
    3-pentanone 1.85
    furfural 11.2
    n-dodecane 0.02
    diethylene glycol 7.06
    diisopropyl ether 0.15
    tert-amyl alcohol 0.92
    acetylacetone 5.85
    n-hexadecane 0.02
    acetophenone 1.95
    methyl propionate 3.32
    isopentyl acetate 0.56
    trichloroethylene 4.84
    n-nonanol 0.66
    cyclohexanol 0.6
    benzyl alcohol 1.98
    2-ethylhexanol 0.22
    isooctanol 0.42
    dipropyl ether 0.99
    1,2-dichlorobenzene 0.45
    ethyl lactate 1.86
    propylene carbonate 3.05
    n-methylformamide 10.26
    2-pentanol 0.51
    n-pentane 0.02
    1-propoxy-2-propanol 6.05
    1-methoxy-2-propyl acetate 3.39
    2-(2-methoxypropoxy) propanol 5.88
    mesitylene 0.12
    ε-caprolactone 4.39
    p-cymene 0.12
    epichlorohydrin 16.33
    1,1,1-trichloroethane 0.64
    2-aminoethanol 3.43
    morpholine-4-carbaldehyde 27.35
    sulfolane 27.16
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 4.12
    n-hexyl acetate 1.43
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 8.04
    sec-butyl acetate 0.61
    tert-butyl acetate 1.44
    decalin 0.02
    glycerin 11.58
    diglyme 14.9
    acrylic acid 4.91
    isopropyl myristate 0.5
    n-butyric acid 2.41
    acetyl acetate 1.23
    di(2-ethylhexyl) phthalate 0.81
    ethyl propionate 1.18
    nitromethane 17.66
    1,2-diethoxyethane 3.18
    benzonitrile 0.82
    trioctyl phosphate 0.52
    1-bromopropane 0.47
    gamma-valerolactone 36.6
    n-decanol 0.41
    triethyl phosphate 0.5
    4-methyl-2-pentanol 0.25
    propionitrile 0.95
    vinylene carbonate 3.18
    1,1,2-trichlorotrifluoroethane 21.29
    DMS 1.76
    cumene 0.12
    2-octanol 0.37
    2-hexanone 1.55
    octyl acetate 0.85
    limonene 0.16
    1,2-dimethoxyethane 12.47
    ethyl orthosilicate 0.53
    tributyl phosphate 0.52
    diacetone alcohol 4.3
    N,N-dimethylaniline 1.19
    acrylonitrile 2.09
    aniline 1.2
    1,3-propanediol 4.12
    bromobenzene 0.43
    dibromomethane 0.89
    1,1,2,2-tetrachloroethane 4.04
    2-methyl-cyclohexyl acetate 0.66
    tetrabutyl urea 1.04
    diisobutyl methanol 0.16
    2-phenylethanol 1.12
    styrene 0.31
    dioctyl adipate 1.19
    dimethyl sulfate 7.02
    ethyl butyrate 0.78
    methyl lactate 6.42
    butyl lactate 2.16
    diethyl carbonate 0.43
    propanediol butyl ether 7.38
    triethyl orthoformate 1.07
    p-tert-butyltoluene 0.14
    methyl 4-tert-butylbenzoate 2.79
    morpholine 13.99
    tert-butylamine 0.2
    n-dodecanol 0.25
    dimethoxymethane 17.34
    ethylene carbonate 1.92
    cyrene 8.35
    2-ethoxyethyl acetate 3.38
    2-ethylhexyl acetate 0.42
    1,2,4-trichlorobenzene 0.88
    4-methylpyridine 2.79
    dibutyl ether 0.68
    2,6-dimethyl-4-heptanol 0.16
    DEF 4.03
    dimethyl isosorbide 10.02
    tetrachloroethylene 1.98
    eugenol 2.9
    triacetin 3.11
    span 80 4.97
    1,4-butanediol 1.35
    1,1-dichloroethane 0.76
    2-methyl-1-pentanol 0.6
    methyl formate 8.1
    2-methyl-1-butanol 0.67
    n-decane 0.03
    butyronitrile 0.65
    3,7-dimethyl-1-octanol 0.38
    1-chlorooctane 0.17
    1-chlorotetradecane 0.06
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 1.46
    tetrahydropyran 3.19
    tert-amyl methyl ether 0.85
    2,5,8-trioxanonane 10.08
    1-hexene 0.14
    2-isopropoxyethanol 3.87
    2,2,2-trifluoroethanol 2.18
    methyl butyrate 1.66

    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