rel-(-)-(2,4-Dihydroxyphenyl)((1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-(2-(3,5-dihydroxyphenyl)-6-hydroxy-5-benzofuranyl)-4-methyl-3-cyclohexen-1-yl)methanone

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  • Identifiers

    CAS number
    84323-16-0

    Molecular formula
    C34H28O9

    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)O)C4=C(C=C5C(=C4)C=C(O5)C6=CC(=CC(=C6)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 56.03%
    Phenolic 47.24%
    Spicy 26.67%
    Burnt 25.32%
    Bitter 22.07%
    Medicinal 22.06%
    Fruity 21.94%
    Smoky 21.51%
    Savory 20.69%
    Balsamic 20.29%

     

    Flavor
    Bitter 97.13%
    Odorless 26.45%
    Bland 21.31%
    Sweet-like 20.15%
    Cedarleaf 19.99%
    Nitrile 19.17%
    Very strong 19.06%
    Indole 18.8%
    Lovage 18.68%
    Parsley 18.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.0

    pKa est.
    10.39 (weak base)

    Molecular weight
    580.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2439°C

    Flash point

    • 316.38 ˚C est.

  • Synonyms

    • DTXSID701100040
    • 84323-16-0
    • rel-(-)-(2,4-Dihydroxyphenyl)((1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-(2-(3,5-dihydroxyphenyl)-6-hydroxy-5-benzofuranyl)-4-methyl-3-cyclohexen-1-yl)methanone
    • rel-(-)-(2,4-Dihydroxyphenyl)[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-5-benzofuranyl]-4-methyl-3-cyclohexen-1-yl]methanone
    • RefChem:1097972
    • DTXCID501531760
    • Albafuran C
    • SCHEMBL30135427
    • CHEBI:187600
    • (2,4-dihydroxyphenyl)-[(1R,2R,6S)-6-(2,4-dihydroxyphenyl)-2-[2-(3,5-dihydroxyphenyl)-6-hydroxy-1-benzouran-5-yl]-4-methylcyclohex-3-en-1-yl]methanone
    • 84323-16-0

  • Applications

    The compound may be used as an organic synthesis intermediate for pharmaceuticals or specialty chemicals; due to its polyphenolic structure, it may serve as an antioxidant and stabilizer for polymers, coatings, and inks, helping to improve durability and resistance to light and oxidation; in cosmetics and personal care, it can be used as an antioxidant ingredient or a colorant/stabilizer of color; in coatings/inks, it has potential as a UV absorber or radical scavenger to extend surface life and UV protection; and as a building block for polyphenolic polymers or functional material systems, serving as a scaffold for advanced materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.7
    methanol 1.86
    isopropanol 0.25
    water 0.0
    ethyl acetate 0.2
    n-propanol 0.59
    acetone 0.88
    n-butanol 0.28
    acetonitrile 0.17
    DMF 14.71
    toluene 0.03
    isobutanol 0.19
    1,4-dioxane 2.61
    methyl acetate 0.49
    THF 7.46
    2-butanone 1.06
    n-pentanol 0.2
    sec-butanol 0.25
    n-hexane 0.0
    ethylene glycol 1.49
    NMP 6.93
    cyclohexane 0.0
    DMSO 15.1
    n-butyl acetate 0.13
    n-octanol 0.17
    chloroform 0.13
    n-propyl acetate 0.17
    acetic acid 2.82
    dichloromethane 0.1
    cyclohexanone 0.79
    propylene glycol 3.54
    isopropyl acetate 0.12
    DMAc 11.59
    2-ethoxyethanol 4.72
    isopentanol 0.12
    n-heptane 0.0
    ethyl formate 0.43
    1,2-dichloroethane 0.08
    n-hexanol 0.08
    2-methoxyethanol 15.08
    isobutyl acetate 0.08
    tetrachloromethane 0.01
    n-pentyl acetate 0.28
    transcutol 13.97
    n-heptanol 0.14
    ethylbenzene 0.01
    MIBK 0.14
    2-propoxyethanol 4.02
    tert-butanol 0.13
    MTBE 0.09
    2-butoxyethanol 2.85
    propionic acid 0.86
    o-xylene 0.01
    formic acid 3.55
    diethyl ether 0.12
    m-xylene 0.01
    p-xylene 0.02
    chlorobenzene 0.02
    dimethyl carbonate 0.65
    n-octane 0.0
    formamide 3.83
    cyclopentanone 2.66
    2-pentanone 0.39
    anisole 0.18
    cyclopentyl methyl ether 0.27
    gamma-butyrolactone 3.26
    1-methoxy-2-propanol 7.72
    pyridine 1.2
    3-pentanone 0.25
    furfural 3.8
    n-dodecane 0.0
    diethylene glycol 4.46
    diisopropyl ether 0.01
    tert-amyl alcohol 0.16
    acetylacetone 0.91
    n-hexadecane 0.0
    acetophenone 0.24
    methyl propionate 0.52
    isopentyl acetate 0.1
    trichloroethylene 0.33
    n-nonanol 0.2
    cyclohexanol 0.1
    benzyl alcohol 0.32
    2-ethylhexanol 0.04
    isooctanol 0.09
    dipropyl ether 0.13
    1,2-dichlorobenzene 0.02
    ethyl lactate 0.56
    propylene carbonate 0.56
    n-methylformamide 4.79
    2-pentanol 0.08
    n-pentane 0.0
    1-propoxy-2-propanol 2.02
    1-methoxy-2-propyl acetate 0.81
    2-(2-methoxypropoxy) propanol 3.25
    mesitylene 0.01
    ε-caprolactone 0.86
    p-cymene 0.01
    epichlorohydrin 3.64
    1,1,1-trichloroethane 0.02
    2-aminoethanol 2.42
    morpholine-4-carbaldehyde 13.3
    sulfolane 6.76
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.63
    n-hexyl acetate 0.33
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.02
    sec-butyl acetate 0.08
    tert-butyl acetate 0.16
    decalin 0.0
    glycerin 11.31
    diglyme 8.39
    acrylic acid 1.67
    isopropyl myristate 0.11
    n-butyric acid 0.56
    acetyl acetate 0.12
    di(2-ethylhexyl) phthalate 0.27
    ethyl propionate 0.16
    nitromethane 5.63
    1,2-diethoxyethane 0.94
    benzonitrile 0.13
    trioctyl phosphate 0.15
    1-bromopropane 0.03
    gamma-valerolactone 15.31
    n-decanol 0.12
    triethyl phosphate 0.09
    4-methyl-2-pentanol 0.03
    propionitrile 0.18
    vinylene carbonate 0.64
    1,1,2-trichlorotrifluoroethane 8.02
    DMS 0.35
    cumene 0.01
    2-octanol 0.08
    2-hexanone 0.26
    octyl acetate 0.21
    limonene 0.01
    1,2-dimethoxyethane 5.42
    ethyl orthosilicate 0.08
    tributyl phosphate 0.15
    diacetone alcohol 0.9
    N,N-dimethylaniline 0.1
    acrylonitrile 0.49
    aniline 0.13
    1,3-propanediol 2.49
    bromobenzene 0.01
    dibromomethane 0.04
    1,1,2,2-tetrachloroethane 0.29
    2-methyl-cyclohexyl acetate 0.09
    tetrabutyl urea 0.35
    diisobutyl methanol 0.02
    2-phenylethanol 0.17
    styrene 0.02
    dioctyl adipate 0.34
    dimethyl sulfate 1.39
    ethyl butyrate 0.14
    methyl lactate 2.14
    butyl lactate 0.85
    diethyl carbonate 0.08
    propanediol butyl ether 4.35
    triethyl orthoformate 0.22
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.57
    morpholine 4.33
    tert-butylamine 0.02
    n-dodecanol 0.07
    dimethoxymethane 4.81
    ethylene carbonate 0.36
    cyrene 3.31
    2-ethoxyethyl acetate 1.15
    2-ethylhexyl acetate 0.07
    1,2,4-trichlorobenzene 0.05
    4-methylpyridine 0.37
    dibutyl ether 0.14
    2,6-dimethyl-4-heptanol 0.02
    DEF 0.85
    dimethyl isosorbide 3.84
    tetrachloroethylene 0.13
    eugenol 1.09
    triacetin 0.92
    span 80 2.33
    1,4-butanediol 0.72
    1,1-dichloroethane 0.04
    2-methyl-1-pentanol 0.1
    methyl formate 2.89
    2-methyl-1-butanol 0.16
    n-decane 0.0
    butyronitrile 0.12
    3,7-dimethyl-1-octanol 0.08
    1-chlorooctane 0.02
    1-chlorotetradecane 0.01
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.3
    tetrahydropyran 0.5
    tert-amyl methyl ether 0.1
    2,5,8-trioxanonane 5.61
    1-hexene 0.01
    2-isopropoxyethanol 1.46
    2,2,2-trifluoroethanol 0.68
    methyl butyrate 0.28

    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