(2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl)((1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-(4-((1E)-2-(2,4-dihydroxyphenyl)ethenyl)-2,6-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)methanone

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  • Identifiers

    CAS number
    125850-38-6

    Molecular formula
    C39H38O9

    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=C(C=C4O)/C=C/C5=C(C=C(C=C5)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 46.38%
    Phenolic 44.19%
    Spicy 37.95%
    Balsamic 23.7%
    Burnt 23.12%
    Smoky 23.01%
    Fruity 22.44%
    Medicinal 22.31%
    Woody 21.37%
    Bitter 20.61%

     

    Flavor
    Bitter 95.98%
    Odorless 25.13%
    Bland 20.84%
    Cedarleaf 20.42%
    Sweet-like 19.52%
    Nitrile 19.51%
    Lovage 19.24%
    Parsley 18.69%
    Very strong 18.63%
    Indole 18.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.8

    pKa est.
    11.95 (strong base)

    Molecular weight
    650.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3509°C

    Flash point

    • 307.01 ˚C est.

  • Synonyms

    • [2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl][(1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-[4-[(1E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methyl-3-cyclohexen-1-yl]methanone
    • 125850-38-6
    • (2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl)((1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-(4-((1E)-2-(2,4-dihydroxyphenyl)ethenyl)-2,6-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)methanone
    • (2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-((1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-(4-((E)-2-(2,4-dihydroxyphenyl)ethenyl)-2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl)methanone
    • [2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-[(1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-[4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methylcyclohex-3-en-1-yl]methanone
    • RefChem:205525
    • CHEMBL4280952
    • (+)-Kuwanol E
    • Kuwanol E, (+)-
    • NXY2B6VW5X
    • SCHEMBL15400523
    • DTXSID701098732
    • BDBM50464770
    • [2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl][(1r,2s,6s)-6-(2,4-dihydroxyphenyl)-2-{4-[(e)-2-(2,4-dihydroxyphenyl)vinyl]-2,6-dihydroxyphenyl}-4-methyl-3-cyclohexen-1-yl]methanone
    • Methanone, [2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl][(1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-[4-[(1E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methyl-3-cyclohexen-1-yl]-
    • Methanone, [2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl][6-(2,4-dihydroxyphenyl)-2-[4-[2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl]-4-methyl-3-cyclohexen-1-yl]-, [1R-[1alpha,2alpha(E),6beta]]-
    • 125850-38-6

  • Applications

    Chemical name: (2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl)((1R,2S,6S)-6-(2,4-dihydroxyphenyl)-2-(4-((1E)-2-(2,4-dihydroxyphenyl)ethenyl)-2,6-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)methanone; CAS 125850-38-6 is a polyphenolic ketone frequently evaluated as an intermediate in the synthesis of dye and pigment precursors and as an antioxidant/stabilizer in polymers and coatings. In practical use, it can function as a dye/pigment precursor for specialty coatings and inks, as a UV- and thermally-stabilizing additive in plastics and protective coatings, and as a cross-linking modifier in polymer formulations. It may also appear as a cosmetic raw material in personal care formulations as a colorant or antioxidant, and, where appropriate, as a pharmaceutical or agrochemical synthesis intermediate, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.43
    methanol 5.0
    isopropanol 0.4
    water 0.01
    ethyl acetate 0.64
    n-propanol 1.16
    acetone 2.19
    n-butanol 0.55
    acetonitrile 0.42
    DMF 21.67
    toluene 0.2
    isobutanol 0.39
    1,4-dioxane 5.34
    methyl acetate 1.12
    THF 15.84
    2-butanone 2.18
    n-pentanol 0.55
    sec-butanol 0.44
    n-hexane 0.01
    ethylene glycol 1.48
    NMP 17.76
    cyclohexane 0.01
    DMSO 20.49
    n-butyl acetate 0.36
    n-octanol 0.34
    chloroform 0.64
    n-propyl acetate 0.52
    acetic acid 6.05
    dichloromethane 0.59
    cyclohexanone 2.07
    propylene glycol 4.17
    isopropyl acetate 0.37
    DMAc 19.28
    2-ethoxyethanol 7.03
    isopentanol 0.26
    n-heptane 0.01
    ethyl formate 1.03
    1,2-dichloroethane 0.43
    n-hexanol 0.24
    2-methoxyethanol 18.92
    isobutyl acetate 0.24
    tetrachloromethane 0.05
    n-pentyl acetate 0.59
    transcutol 15.94
    n-heptanol 0.34
    ethylbenzene 0.09
    MIBK 0.43
    2-propoxyethanol 7.25
    tert-butanol 0.31
    MTBE 0.3
    2-butoxyethanol 3.98
    propionic acid 1.69
    o-xylene 0.09
    formic acid 6.12
    diethyl ether 0.48
    m-xylene 0.1
    p-xylene 0.09
    chlorobenzene 0.16
    dimethyl carbonate 1.67
    n-octane 0.01
    formamide 5.82
    cyclopentanone 6.64
    2-pentanone 1.05
    anisole 0.68
    cyclopentyl methyl ether 1.02
    gamma-butyrolactone 7.86
    1-methoxy-2-propanol 11.24
    pyridine 2.89
    3-pentanone 0.82
    furfural 7.51
    n-dodecane 0.01
    diethylene glycol 6.45
    diisopropyl ether 0.05
    tert-amyl alcohol 0.38
    acetylacetone 2.49
    n-hexadecane 0.01
    acetophenone 0.86
    methyl propionate 1.52
    isopentyl acetate 0.27
    trichloroethylene 1.47
    n-nonanol 0.36
    cyclohexanol 0.27
    benzyl alcohol 0.94
    2-ethylhexanol 0.12
    isooctanol 0.21
    dipropyl ether 0.49
    1,2-dichlorobenzene 0.13
    ethyl lactate 1.15
    propylene carbonate 1.46
    n-methylformamide 8.47
    2-pentanol 0.21
    n-pentane 0.01
    1-propoxy-2-propanol 3.85
    1-methoxy-2-propyl acetate 1.76
    2-(2-methoxypropoxy) propanol 4.08
    mesitylene 0.04
    ε-caprolactone 2.08
    p-cymene 0.05
    epichlorohydrin 7.62
    1,1,1-trichloroethane 0.14
    2-aminoethanol 3.05
    morpholine-4-carbaldehyde 21.54
    sulfolane 16.97
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.73
    n-hexyl acetate 0.73
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.89
    sec-butyl acetate 0.25
    tert-butyl acetate 0.54
    decalin 0.01
    glycerin 11.83
    diglyme 10.98
    acrylic acid 2.9
    isopropyl myristate 0.23
    n-butyric acid 1.22
    acetyl acetate 0.45
    di(2-ethylhexyl) phthalate 0.46
    ethyl propionate 0.55
    nitromethane 11.37
    1,2-diethoxyethane 1.77
    benzonitrile 0.35
    trioctyl phosphate 0.28
    1-bromopropane 0.15
    gamma-valerolactone 24.58
    n-decanol 0.22
    triethyl phosphate 0.24
    4-methyl-2-pentanol 0.1
    propionitrile 0.45
    vinylene carbonate 1.72
    1,1,2-trichlorotrifluoroethane 13.86
    DMS 0.82
    cumene 0.04
    2-octanol 0.18
    2-hexanone 0.76
    octyl acetate 0.42
    limonene 0.06
    1,2-dimethoxyethane 8.53
    ethyl orthosilicate 0.24
    tributyl phosphate 0.28
    diacetone alcohol 2.14
    N,N-dimethylaniline 0.46
    acrylonitrile 1.16
    aniline 0.47
    1,3-propanediol 3.07
    bromobenzene 0.11
    dibromomethane 0.25
    1,1,2,2-tetrachloroethane 1.17
    2-methyl-cyclohexyl acetate 0.31
    tetrabutyl urea 0.63
    diisobutyl methanol 0.08
    2-phenylethanol 0.52
    styrene 0.1
    dioctyl adipate 0.63
    dimethyl sulfate 3.78
    ethyl butyrate 0.39
    methyl lactate 4.04
    butyl lactate 1.34
    diethyl carbonate 0.21
    propanediol butyl ether 5.78
    triethyl orthoformate 0.5
    p-tert-butyltoluene 0.05
    methyl 4-tert-butylbenzoate 1.48
    morpholine 8.0
    tert-butylamine 0.07
    n-dodecanol 0.13
    dimethoxymethane 11.24
    ethylene carbonate 0.97
    cyrene 6.27
    2-ethoxyethyl acetate 1.97
    2-ethylhexyl acetate 0.2
    1,2,4-trichlorobenzene 0.26
    4-methylpyridine 1.09
    dibutyl ether 0.32
    2,6-dimethyl-4-heptanol 0.08
    DEF 2.04
    dimethyl isosorbide 6.91
    tetrachloroethylene 0.64
    eugenol 1.9
    triacetin 1.69
    span 80 3.44
    1,4-butanediol 1.02
    1,1-dichloroethane 0.18
    2-methyl-1-pentanol 0.29
    methyl formate 6.13
    2-methyl-1-butanol 0.35
    n-decane 0.01
    butyronitrile 0.3
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.07
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.67
    tetrahydropyran 1.37
    tert-amyl methyl ether 0.33
    2,5,8-trioxanonane 7.01
    1-hexene 0.06
    2-isopropoxyethanol 2.38
    2,2,2-trifluoroethanol 1.32
    methyl butyrate 0.82

    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