(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-(2,4-dihydroxyphenyl)-2-propen-1-one

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  • Identifiers

    CAS number
    89803-86-1

    Molecular formula
    C40H38O9

    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=C(C=C(C=C5)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 42.7%
    Spicy 39.2%
    Phenolic 38.88%
    Sweet 30.88%
    Balsamic 29.49%
    Bitter 24.17%
    Fruity 23.9%
    Smoky 21.26%
    Vanilla 21.24%
    Woody 20.98%

     

    Flavor
    Bitter 96.24%
    Odorless 27.32%
    Bland 20.84%
    Cedarleaf 20.06%
    Nitrile 19.49%
    Lovage 19.47%
    Sweet-like 19.31%
    Parsley 18.52%
    Very strong 18.41%
    Broom 18.13%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.2

    pKa est.
    10.73 (weak base)

    Molecular weight
    662.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2410°C

    Flash point

    • 293.7 ˚C est.

  • Synonyms

    • DTXSID301098809
    • (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-(2,4-dihydroxyphenyl)-2-propen-1-one
    • 89803-86-1
    • 89803-86-1

  • Applications

    Chemical name: (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-(2,4-dihydroxyphenyl)-2-propen-1-one; CAS 89803-86-1 can serve as a versatile building block in organic synthesis and is commonly evaluated as an intermediate for the preparation of polyphenolic dyes and pigments; in polymer-related formulations it is considered as an antioxidant and aging stabilizer and may function as a UV absorber in coatings and plastics; in cosmetics and personal care it is sometimes explored as an antioxidant and light-protective ingredient subject to regulatory limits; it is also used in pharmaceutical research and development as a synthetic intermediate for more complex bioactive molecules.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.77
    methanol 5.82
    isopropanol 0.67
    water 0.01
    ethyl acetate 1.11
    n-propanol 1.63
    acetone 3.58
    n-butanol 0.79
    acetonitrile 0.64
    DMF 31.2
    toluene 0.36
    isobutanol 0.58
    1,4-dioxane 7.88
    methyl acetate 1.98
    THF 24.05
    2-butanone 3.53
    n-pentanol 0.74
    sec-butanol 0.72
    n-hexane 0.02
    ethylene glycol 1.79
    NMP 24.94
    cyclohexane 0.02
    DMSO 26.07
    n-butyl acetate 0.5
    n-octanol 0.42
    chloroform 1.4
    n-propyl acetate 0.81
    acetic acid 8.14
    dichloromethane 1.17
    cyclohexanone 3.23
    propylene glycol 5.3
    isopropyl acetate 0.65
    DMAc 30.33
    2-ethoxyethanol 8.71
    isopentanol 0.38
    n-heptane 0.02
    ethyl formate 1.46
    1,2-dichloroethane 0.78
    n-hexanol 0.33
    2-methoxyethanol 22.35
    isobutyl acetate 0.36
    tetrachloromethane 0.09
    n-pentyl acetate 0.82
    transcutol 17.6
    n-heptanol 0.43
    ethylbenzene 0.15
    MIBK 0.69
    2-propoxyethanol 8.89
    tert-butanol 0.54
    MTBE 0.52
    2-butoxyethanol 4.31
    propionic acid 2.67
    o-xylene 0.16
    formic acid 7.0
    diethyl ether 0.79
    m-xylene 0.16
    p-xylene 0.15
    chlorobenzene 0.28
    dimethyl carbonate 2.82
    n-octane 0.01
    formamide 7.19
    cyclopentanone 10.43
    2-pentanone 1.67
    anisole 1.12
    cyclopentyl methyl ether 1.77
    gamma-butyrolactone 12.54
    1-methoxy-2-propanol 15.51
    pyridine 4.56
    3-pentanone 1.37
    furfural 9.85
    n-dodecane 0.01
    diethylene glycol 7.48
    diisopropyl ether 0.09
    tert-amyl alcohol 0.63
    acetylacetone 4.09
    n-hexadecane 0.01
    acetophenone 1.35
    methyl propionate 2.57
    isopentyl acetate 0.39
    trichloroethylene 2.84
    n-nonanol 0.45
    cyclohexanol 0.43
    benzyl alcohol 1.42
    2-ethylhexanol 0.16
    isooctanol 0.28
    dipropyl ether 0.71
    1,2-dichlorobenzene 0.24
    ethyl lactate 1.65
    propylene carbonate 2.35
    n-methylformamide 11.35
    2-pentanol 0.36
    n-pentane 0.02
    1-propoxy-2-propanol 5.12
    1-methoxy-2-propyl acetate 2.58
    2-(2-methoxypropoxy) propanol 4.75
    mesitylene 0.07
    ε-caprolactone 3.38
    p-cymene 0.07
    epichlorohydrin 11.84
    1,1,1-trichloroethane 0.31
    2-aminoethanol 3.68
    morpholine-4-carbaldehyde 27.75
    sulfolane 24.66
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.85
    n-hexyl acetate 0.99
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.54
    sec-butyl acetate 0.42
    tert-butyl acetate 0.94
    decalin 0.01
    glycerin 14.03
    diglyme 12.42
    acrylic acid 4.33
    isopropyl myristate 0.32
    n-butyric acid 1.88
    acetyl acetate 0.82
    di(2-ethylhexyl) phthalate 0.56
    ethyl propionate 0.88
    nitromethane 16.66
    1,2-diethoxyethane 2.31
    benzonitrile 0.55
    trioctyl phosphate 0.37
    1-bromopropane 0.29
    gamma-valerolactone 32.83
    n-decanol 0.28
    triethyl phosphate 0.36
    4-methyl-2-pentanol 0.16
    propionitrile 0.73
    vinylene carbonate 2.6
    1,1,2-trichlorotrifluoroethane 19.0
    DMS 1.3
    cumene 0.07
    2-octanol 0.24
    2-hexanone 1.12
    octyl acetate 0.57
    limonene 0.09
    1,2-dimethoxyethane 10.94
    ethyl orthosilicate 0.36
    tributyl phosphate 0.36
    diacetone alcohol 3.24
    N,N-dimethylaniline 0.76
    acrylonitrile 1.76
    aniline 0.83
    1,3-propanediol 3.95
    bromobenzene 0.22
    dibromomethane 0.48
    1,1,2,2-tetrachloroethane 2.31
    2-methyl-cyclohexyl acetate 0.45
    tetrabutyl urea 0.81
    diisobutyl methanol 0.1
    2-phenylethanol 0.76
    styrene 0.18
    dioctyl adipate 0.82
    dimethyl sulfate 6.25
    ethyl butyrate 0.58
    methyl lactate 5.89
    butyl lactate 1.7
    diethyl carbonate 0.32
    propanediol butyl ether 6.38
    triethyl orthoformate 0.77
    p-tert-butyltoluene 0.08
    methyl 4-tert-butylbenzoate 2.04
    morpholine 11.77
    tert-butylamine 0.12
    n-dodecanol 0.17
    dimethoxymethane 16.11
    ethylene carbonate 1.49
    cyrene 7.78
    2-ethoxyethyl acetate 2.58
    2-ethylhexyl acetate 0.29
    1,2,4-trichlorobenzene 0.48
    4-methylpyridine 1.91
    dibutyl ether 0.45
    2,6-dimethyl-4-heptanol 0.1
    DEF 3.3
    dimethyl isosorbide 8.27
    tetrachloroethylene 1.18
    eugenol 2.23
    triacetin 2.35
    span 80 3.99
    1,4-butanediol 1.29
    1,1-dichloroethane 0.41
    2-methyl-1-pentanol 0.4
    methyl formate 8.34
    2-methyl-1-butanol 0.5
    n-decane 0.02
    butyronitrile 0.46
    3,7-dimethyl-1-octanol 0.25
    1-chlorooctane 0.1
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.11
    tetrahydropyran 2.2
    tert-amyl methyl ether 0.55
    2,5,8-trioxanonane 8.14
    1-hexene 0.09
    2-isopropoxyethanol 3.24
    2,2,2-trifluoroethanol 1.97
    methyl butyrate 1.28

    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