[(1R,2S,6S)-2-[2,6-Dihydroxy-4-[6-hydroxy-7-(3-methyl-2-buten-1-yl)-2-benzofuranyl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl][2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]methanone

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  • Identifiers

    CAS number
    125882-66-8

    Molecular formula
    C44H44O9

    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)C5=CC6=C(O5)C(=C(C=C6)O)CC=C(C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 42.88%
    Spicy 37.74%
    Odorless 36.89%
    Fruity 29.12%
    Smoky 23.53%
    Balsamic 23.43%
    Sweet 23.1%
    Woody 22.9%
    Burnt 22.33%
    Medicinal 21.07%

     

    Flavor
    Bitter 95.54%
    Odorless 22.5%
    Bland 20.84%
    Cedarleaf 20.33%
    Lovage 19.17%
    Sweet-like 18.85%
    Parsley 18.83%
    Nitrile 18.79%
    Very strong 18.15%
    Heather 17.95%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.8

    pKa est.
    10.77 (weak base)

    Molecular weight
    716.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4277°C

    Flash point

    • 301.71 ˚C est.

  • Synonyms

    • SCHEMBL12484365
    • DTXSID501098405
    • [(1R,2S,6S)-2-[2,6-Dihydroxy-4-[6-hydroxy-7-(3-methyl-2-buten-1-yl)-2-benzofuranyl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl][2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]methanone
    • 125882-66-8
    • 125882-66-8

  • Applications

    [(1R,2S,6S)-2-[2,6-Dihydroxy-4-[6-hydroxy-7-(3-methyl-2-buten-1-yl)-2-benzofuranyl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl][2,4-dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]methanone (CAS 125882-66-8) is primarily used as an intermediate in organic synthesis for specialized compounds; it may serve as a building block for fragrance and flavor chemistries; it can function as a stabilizer and antioxidant additive for polymers, plastics, and coatings; it acts as a dye/colorant intermediate for inks and coatings; and it is evaluated as a pharmaceutical synthesis intermediate.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.51
    methanol 1.39
    isopropanol 0.21
    water 0.0
    ethyl acetate 0.35
    n-propanol 0.49
    acetone 0.99
    n-butanol 0.27
    acetonitrile 0.19
    DMF 7.28
    toluene 0.12
    isobutanol 0.21
    1,4-dioxane 2.77
    methyl acetate 0.71
    THF 8.44
    2-butanone 1.24
    n-pentanol 0.28
    sec-butanol 0.28
    n-hexane 0.01
    ethylene glycol 0.43
    NMP 7.34
    cyclohexane 0.01
    DMSO 5.69
    n-butyl acetate 0.26
    n-octanol 0.24
    chloroform 1.29
    n-propyl acetate 0.33
    acetic acid 2.47
    dichloromethane 0.92
    cyclohexanone 1.19
    propylene glycol 1.26
    isopropyl acetate 0.22
    DMAc 9.73
    2-ethoxyethanol 2.88
    isopentanol 0.16
    n-heptane 0.01
    ethyl formate 0.49
    1,2-dichloroethane 0.37
    n-hexanol 0.13
    2-methoxyethanol 5.61
    isobutyl acetate 0.18
    tetrachloromethane 0.05
    n-pentyl acetate 0.57
    transcutol 10.5
    n-heptanol 0.22
    ethylbenzene 0.07
    MIBK 0.24
    2-propoxyethanol 3.06
    tert-butanol 0.16
    MTBE 0.23
    2-butoxyethanol 2.23
    propionic acid 0.89
    o-xylene 0.05
    formic acid 1.74
    diethyl ether 0.26
    m-xylene 0.05
    p-xylene 0.07
    chlorobenzene 0.15
    dimethyl carbonate 0.81
    n-octane 0.01
    formamide 1.71
    cyclopentanone 3.3
    2-pentanone 0.54
    anisole 0.51
    cyclopentyl methyl ether 0.55
    gamma-butyrolactone 4.02
    1-methoxy-2-propanol 3.9
    pyridine 1.92
    3-pentanone 0.46
    furfural 4.21
    n-dodecane 0.0
    diethylene glycol 2.28
    diisopropyl ether 0.03
    tert-amyl alcohol 0.27
    acetylacetone 1.21
    n-hexadecane 0.01
    acetophenone 0.6
    methyl propionate 0.75
    isopentyl acetate 0.23
    trichloroethylene 1.75
    n-nonanol 0.29
    cyclohexanol 0.15
    benzyl alcohol 0.54
    2-ethylhexanol 0.08
    isooctanol 0.15
    dipropyl ether 0.27
    1,2-dichlorobenzene 0.14
    ethyl lactate 0.6
    propylene carbonate 0.92
    n-methylformamide 2.53
    2-pentanol 0.12
    n-pentane 0.01
    1-propoxy-2-propanol 1.93
    1-methoxy-2-propyl acetate 1.14
    2-(2-methoxypropoxy) propanol 2.88
    mesitylene 0.02
    ε-caprolactone 1.44
    p-cymene 0.03
    epichlorohydrin 5.14
    1,1,1-trichloroethane 0.17
    2-aminoethanol 0.88
    morpholine-4-carbaldehyde 9.82
    sulfolane 7.77
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.11
    n-hexyl acetate 0.66
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.95
    sec-butyl acetate 0.2
    tert-butyl acetate 0.32
    decalin 0.0
    glycerin 3.38
    diglyme 6.99
    acrylic acid 1.48
    isopropyl myristate 0.19
    n-butyric acid 0.66
    acetyl acetate 0.25
    di(2-ethylhexyl) phthalate 0.4
    ethyl propionate 0.34
    nitromethane 4.13
    1,2-diethoxyethane 1.31
    benzonitrile 0.25
    trioctyl phosphate 0.23
    1-bromopropane 0.13
    gamma-valerolactone 12.68
    n-decanol 0.16
    triethyl phosphate 0.18
    4-methyl-2-pentanol 0.06
    propionitrile 0.23
    vinylene carbonate 1.01
    1,1,2-trichlorotrifluoroethane 8.83
    DMS 0.67
    cumene 0.03
    2-octanol 0.14
    2-hexanone 0.52
    octyl acetate 0.34
    limonene 0.04
    1,2-dimethoxyethane 4.09
    ethyl orthosilicate 0.18
    tributyl phosphate 0.24
    diacetone alcohol 1.09
    N,N-dimethylaniline 0.32
    acrylonitrile 0.53
    aniline 0.26
    1,3-propanediol 1.06
    bromobenzene 0.12
    dibromomethane 0.31
    1,1,2,2-tetrachloroethane 1.52
    2-methyl-cyclohexyl acetate 0.26
    tetrabutyl urea 0.48
    diisobutyl methanol 0.04
    2-phenylethanol 0.35
    styrene 0.08
    dioctyl adipate 0.49
    dimethyl sulfate 1.82
    ethyl butyrate 0.26
    methyl lactate 1.73
    butyl lactate 1.07
    diethyl carbonate 0.15
    propanediol butyl ether 3.31
    triethyl orthoformate 0.38
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 1.04
    morpholine 3.72
    tert-butylamine 0.04
    n-dodecanol 0.1
    dimethoxymethane 3.97
    ethylene carbonate 0.56
    cyrene 3.43
    2-ethoxyethyl acetate 1.71
    2-ethylhexyl acetate 0.18
    1,2,4-trichlorobenzene 0.3
    4-methylpyridine 0.77
    dibutyl ether 0.26
    2,6-dimethyl-4-heptanol 0.04
    DEF 1.19
    dimethyl isosorbide 4.32
    tetrachloroethylene 0.63
    eugenol 1.31
    triacetin 1.39
    span 80 2.41
    1,4-butanediol 0.42
    1,1-dichloroethane 0.2
    2-methyl-1-pentanol 0.2
    methyl formate 2.01
    2-methyl-1-butanol 0.21
    n-decane 0.01
    butyronitrile 0.16
    3,7-dimethyl-1-octanol 0.14
    1-chlorooctane 0.06
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.35
    tetrahydropyran 0.83
    tert-amyl methyl ether 0.25
    2,5,8-trioxanonane 4.6
    1-hexene 0.04
    2-isopropoxyethanol 1.26
    2,2,2-trifluoroethanol 0.66
    methyl butyrate 0.51

    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