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

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  • Identifiers

    CAS number
    89803-85-0

    Molecular formula
    C40H38O9

    SMILES
    CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)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
    Odorless 42.49%
    Spicy 39.09%
    Phenolic 38.46%
    Sweet 31.2%
    Balsamic 29.91%
    Fruity 25.19%
    Bitter 24.26%
    Vanilla 21.15%
    Woody 20.77%
    Smoky 20.71%

     

    Flavor
    Bitter 96.19%
    Odorless 27.12%
    Bland 20.73%
    Cedarleaf 20.06%
    Nitrile 19.5%
    Lovage 19.45%
    Sweet-like 19.26%
    Parsley 18.55%
    Very strong 18.38%
    Broom 18.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.2

    pKa est.
    11.0 (weak base)

    Molecular weight
    662.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2877°C

    Flash point

    • 293.86 ˚C est.

  • Synonyms

    • DTXSID601098808
    • (2E)-1-[3-[(1R,5R,6S)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
    • 89803-85-0
    • 89803-85-0

  • Applications

    This compound, (2E)-1-[3-[(1R,5R,6S)-6-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]-5-(2,4-Dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-Dihydroxyphenyl]-3-(4-hydroxyphenyl)-2-propen-1-one, CAS number: 89803-85-0, has potential applications as an antioxidant and stabilizer in polymers, coatings, and plastics to improve thermal-oxidative stability and color retention; as a synthetic intermediate for polyphenol-inspired bioactive compounds in pharmaceutical research; as a fragrance ingredient or fragrance precursor in perfumery and personal care products; as a cosmetic ingredient functioning as an antioxidant and colorant precursor in limited formulations; and as an intermediate in the synthesis of advanced materials or specialty polymers.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.98
    methanol 6.33
    isopropanol 0.73
    water 0.01
    ethyl acetate 1.16
    n-propanol 1.81
    acetone 3.88
    n-butanol 0.87
    acetonitrile 0.7
    DMF 32.45
    toluene 0.39
    isobutanol 0.65
    1,4-dioxane 8.81
    methyl acetate 2.06
    THF 25.96
    2-butanone 3.75
    n-pentanol 0.84
    sec-butanol 0.77
    n-hexane 0.02
    ethylene glycol 1.97
    NMP 26.41
    cyclohexane 0.02
    DMSO 28.24
    n-butyl acetate 0.54
    n-octanol 0.49
    chloroform 1.42
    n-propyl acetate 0.87
    acetic acid 8.73
    dichloromethane 1.22
    cyclohexanone 3.52
    propylene glycol 5.71
    isopropyl acetate 0.68
    DMAc 30.77
    2-ethoxyethanol 9.5
    isopentanol 0.42
    n-heptane 0.02
    ethyl formate 1.55
    1,2-dichloroethane 0.84
    n-hexanol 0.37
    2-methoxyethanol 24.0
    isobutyl acetate 0.39
    tetrachloromethane 0.1
    n-pentyl acetate 0.89
    transcutol 19.14
    n-heptanol 0.49
    ethylbenzene 0.16
    MIBK 0.73
    2-propoxyethanol 9.48
    tert-butanol 0.6
    MTBE 0.57
    2-butoxyethanol 4.71
    propionic acid 2.87
    o-xylene 0.18
    formic acid 7.41
    diethyl ether 0.87
    m-xylene 0.18
    p-xylene 0.17
    chlorobenzene 0.3
    dimethyl carbonate 2.96
    n-octane 0.01
    formamide 7.61
    cyclopentanone 11.05
    2-pentanone 1.78
    anisole 1.19
    cyclopentyl methyl ether 1.92
    gamma-butyrolactone 13.09
    1-methoxy-2-propanol 16.28
    pyridine 4.8
    3-pentanone 1.47
    furfural 10.21
    n-dodecane 0.01
    diethylene glycol 7.97
    diisopropyl ether 0.1
    tert-amyl alcohol 0.69
    acetylacetone 4.24
    n-hexadecane 0.01
    acetophenone 1.41
    methyl propionate 2.68
    isopentyl acetate 0.41
    trichloroethylene 2.9
    n-nonanol 0.52
    cyclohexanol 0.48
    benzyl alcohol 1.53
    2-ethylhexanol 0.17
    isooctanol 0.32
    dipropyl ether 0.78
    1,2-dichlorobenzene 0.25
    ethyl lactate 1.73
    propylene carbonate 2.42
    n-methylformamide 11.93
    2-pentanol 0.39
    n-pentane 0.02
    1-propoxy-2-propanol 5.39
    1-methoxy-2-propyl acetate 2.65
    2-(2-methoxypropoxy) propanol 5.07
    mesitylene 0.08
    ε-caprolactone 3.55
    p-cymene 0.08
    epichlorohydrin 12.35
    1,1,1-trichloroethane 0.32
    2-aminoethanol 4.03
    morpholine-4-carbaldehyde 29.29
    sulfolane 26.07
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.11
    n-hexyl acetate 1.08
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 7.14
    sec-butyl acetate 0.44
    tert-butyl acetate 0.96
    decalin 0.01
    glycerin 15.14
    diglyme 13.29
    acrylic acid 4.65
    isopropyl myristate 0.36
    n-butyric acid 1.97
    acetyl acetate 0.85
    di(2-ethylhexyl) phthalate 0.61
    ethyl propionate 0.92
    nitromethane 16.93
    1,2-diethoxyethane 2.54
    benzonitrile 0.59
    trioctyl phosphate 0.4
    1-bromopropane 0.31
    gamma-valerolactone 34.03
    n-decanol 0.32
    triethyl phosphate 0.38
    4-methyl-2-pentanol 0.18
    propionitrile 0.79
    vinylene carbonate 2.66
    1,1,2-trichlorotrifluoroethane 19.38
    DMS 1.35
    cumene 0.08
    2-octanol 0.27
    2-hexanone 1.21
    octyl acetate 0.63
    limonene 0.11
    1,2-dimethoxyethane 11.84
    ethyl orthosilicate 0.38
    tributyl phosphate 0.39
    diacetone alcohol 3.38
    N,N-dimethylaniline 0.81
    acrylonitrile 1.89
    aniline 0.89
    1,3-propanediol 4.29
    bromobenzene 0.24
    dibromomethane 0.51
    1,1,2,2-tetrachloroethane 2.38
    2-methyl-cyclohexyl acetate 0.49
    tetrabutyl urea 0.88
    diisobutyl methanol 0.12
    2-phenylethanol 0.82
    styrene 0.2
    dioctyl adipate 0.89
    dimethyl sulfate 6.55
    ethyl butyrate 0.61
    methyl lactate 6.2
    butyl lactate 1.81
    diethyl carbonate 0.33
    propanediol butyl ether 7.02
    triethyl orthoformate 0.8
    p-tert-butyltoluene 0.09
    methyl 4-tert-butylbenzoate 2.16
    morpholine 12.9
    tert-butylamine 0.14
    n-dodecanol 0.2
    dimethoxymethane 17.08
    ethylene carbonate 1.56
    cyrene 8.25
    2-ethoxyethyl acetate 2.69
    2-ethylhexyl acetate 0.31
    1,2,4-trichlorobenzene 0.51
    4-methylpyridine 2.0
    dibutyl ether 0.51
    2,6-dimethyl-4-heptanol 0.12
    DEF 3.47
    dimethyl isosorbide 8.77
    tetrachloroethylene 1.23
    eugenol 2.39
    triacetin 2.46
    span 80 4.35
    1,4-butanediol 1.45
    1,1-dichloroethane 0.42
    2-methyl-1-pentanol 0.46
    methyl formate 8.77
    2-methyl-1-butanol 0.55
    n-decane 0.02
    butyronitrile 0.5
    3,7-dimethyl-1-octanol 0.28
    1-chlorooctane 0.12
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.23
    tetrahydropyran 2.47
    tert-amyl methyl ether 0.61
    2,5,8-trioxanonane 8.79
    1-hexene 0.11
    2-isopropoxyethanol 3.53
    2,2,2-trifluoroethanol 2.04
    methyl butyrate 1.35

    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