2-[3-Hydroxy-5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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  • Identifiers

    CAS number
    168010-10-4

    Molecular formula
    C48H42O14

    SMILES
    C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)OC9C(C(C(C(O9)CO)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 54.21%
    Phenolic 40.79%
    Spicy 27.44%
    Vanilla 25.56%
    Fruity 25.39%
    Sweet 24.81%
    Balsamic 23.64%
    Bitter 20.95%
    Animal 19.59%
    Smoky 19.58%

     

    Flavor
    Bitter 94.95%
    Bland 24.3%
    Odorless 23.16%
    Sweet-like 21.47%
    Cedarleaf 19.95%
    Lovage 18.7%
    Nitrile 18.57%
    Very strong 18.44%
    Parsley 18.37%
    Indole 18.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.9

    pKa est.
    8.42 (weak base)

    Molecular weight
    842.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6577°C

    Flash point

    • 299.22 ˚C est.

  • Synonyms

    • orb2695069
    • 168010-10-4
    • 168010-10-4

  • Applications

    The compound 2-[3-Hydroxy-5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CAS 168010-10-4) may be used as a synthetic intermediate in pharmaceutical synthesis and in the preparation of polyphenolic glycoside derivatives; in cosmetics and personal care it can function as an antioxidant and stabilizer due to its multiple phenolic hydroxyl groups; in polymer and coating formulations it could serve as a reactive polyphenolic building block or processing additive to impart antioxidant properties and potential metal chelation; it may be evaluated as a stabilizer or functional additive in coatings, inks and household products at controlled levels; and in chemical research it provides a starting scaffold for the design and synthesis of novel polyphenol glycosides with potential bioactive properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.25
    methanol 5.73
    isopropanol 0.44
    water 0.03
    ethyl acetate 0.59
    n-propanol 1.24
    acetone 1.5
    n-butanol 0.73
    acetonitrile 0.44
    DMF 26.95
    toluene 0.09
    isobutanol 0.37
    1,4-dioxane 2.75
    methyl acetate 1.08
    THF 8.91
    2-butanone 1.69
    n-pentanol 0.32
    sec-butanol 0.48
    n-hexane 0.0
    ethylene glycol 3.02
    NMP 15.3
    cyclohexane 0.0
    DMSO 22.2
    n-butyl acetate 0.26
    n-octanol 0.4
    chloroform 0.84
    n-propyl acetate 0.28
    acetic acid 10.98
    dichloromethane 0.63
    cyclohexanone 1.82
    propylene glycol 6.25
    isopropyl acetate 0.31
    DMAc 19.36
    2-ethoxyethanol 7.19
    isopentanol 0.28
    n-heptane 0.01
    ethyl formate 1.71
    1,2-dichloroethane 0.32
    n-hexanol 0.15
    2-methoxyethanol 25.54
    isobutyl acetate 0.11
    tetrachloromethane 0.05
    n-pentyl acetate 0.52
    transcutol 14.72
    n-heptanol 0.34
    ethylbenzene 0.02
    MIBK 0.32
    2-propoxyethanol 5.32
    tert-butanol 0.23
    MTBE 0.16
    2-butoxyethanol 4.43
    propionic acid 2.42
    o-xylene 0.04
    formic acid 14.42
    diethyl ether 0.28
    m-xylene 0.04
    p-xylene 0.02
    chlorobenzene 0.1
    dimethyl carbonate 1.91
    n-octane 0.01
    formamide 11.73
    cyclopentanone 5.25
    2-pentanone 0.93
    anisole 0.32
    cyclopentyl methyl ether 0.67
    gamma-butyrolactone 7.19
    1-methoxy-2-propanol 13.94
    pyridine 2.06
    3-pentanone 0.55
    furfural 9.1
    n-dodecane 0.0
    diethylene glycol 6.35
    diisopropyl ether 0.03
    tert-amyl alcohol 0.29
    acetylacetone 2.01
    n-hexadecane 0.01
    acetophenone 0.41
    methyl propionate 1.34
    isopentyl acetate 0.2
    trichloroethylene 1.43
    n-nonanol 0.44
    cyclohexanol 0.29
    benzyl alcohol 0.59
    2-ethylhexanol 0.08
    isooctanol 0.2
    dipropyl ether 0.25
    1,2-dichlorobenzene 0.09
    ethyl lactate 1.24
    propylene carbonate 1.92
    n-methylformamide 11.35
    2-pentanol 0.23
    n-pentane 0.01
    1-propoxy-2-propanol 2.94
    1-methoxy-2-propyl acetate 1.43
    2-(2-methoxypropoxy) propanol 4.27
    mesitylene 0.02
    ε-caprolactone 2.33
    p-cymene 0.02
    epichlorohydrin 6.55
    1,1,1-trichloroethane 0.11
    2-aminoethanol 4.57
    morpholine-4-carbaldehyde 21.84
    sulfolane 16.61
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.09
    n-hexyl acetate 0.69
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.75
    sec-butyl acetate 0.13
    tert-butyl acetate 0.33
    decalin 0.0
    glycerin 23.03
    diglyme 10.92
    acrylic acid 4.75
    isopropyl myristate 0.22
    n-butyric acid 2.52
    acetyl acetate 0.52
    di(2-ethylhexyl) phthalate 0.45
    ethyl propionate 0.35
    nitromethane 17.41
    1,2-diethoxyethane 0.99
    benzonitrile 0.27
    trioctyl phosphate 0.36
    1-bromopropane 0.1
    gamma-valerolactone 26.46
    n-decanol 0.26
    triethyl phosphate 0.21
    4-methyl-2-pentanol 0.09
    propionitrile 0.46
    vinylene carbonate 2.48
    1,1,2-trichlorotrifluoroethane 19.49
    DMS 0.57
    cumene 0.01
    2-octanol 0.19
    2-hexanone 0.31
    octyl acetate 0.46
    limonene 0.04
    1,2-dimethoxyethane 6.29
    ethyl orthosilicate 0.18
    tributyl phosphate 0.28
    diacetone alcohol 1.89
    N,N-dimethylaniline 0.19
    acrylonitrile 1.24
    aniline 0.4
    1,3-propanediol 5.23
    bromobenzene 0.07
    dibromomethane 0.21
    1,1,2,2-tetrachloroethane 1.03
    2-methyl-cyclohexyl acetate 0.19
    tetrabutyl urea 0.59
    diisobutyl methanol 0.05
    2-phenylethanol 0.32
    styrene 0.03
    dioctyl adipate 0.63
    dimethyl sulfate 4.33
    ethyl butyrate 0.33
    methyl lactate 6.61
    butyl lactate 1.76
    diethyl carbonate 0.2
    propanediol butyl ether 6.71
    triethyl orthoformate 0.42
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 1.28
    morpholine 5.7
    tert-butylamine 0.05
    n-dodecanol 0.15
    dimethoxymethane 9.23
    ethylene carbonate 1.31
    cyrene 5.29
    2-ethoxyethyl acetate 1.7
    2-ethylhexyl acetate 0.12
    1,2,4-trichlorobenzene 0.17
    4-methylpyridine 0.78
    dibutyl ether 0.23
    2,6-dimethyl-4-heptanol 0.05
    DEF 2.15
    dimethyl isosorbide 5.12
    tetrachloroethylene 0.53
    eugenol 1.99
    triacetin 1.83
    span 80 4.02
    1,4-butanediol 1.22
    1,1-dichloroethane 0.18
    2-methyl-1-pentanol 0.16
    methyl formate 8.14
    2-methyl-1-butanol 0.37
    n-decane 0.01
    butyronitrile 0.36
    3,7-dimethyl-1-octanol 0.18
    1-chlorooctane 0.07
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.68
    tetrahydropyran 0.87
    tert-amyl methyl ether 0.21
    2,5,8-trioxanonane 7.59
    1-hexene 0.02
    2-isopropoxyethanol 1.87
    2,2,2-trifluoroethanol 3.5
    methyl butyrate 0.6

    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