2-(5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-(3,4,5-trihydroxyphenylcarbonyloxy)chroman-8-yl)-2-(3,4,5-trihydroxyphenyl)-1-((2,4,6-trihydroxyphenyl)methyl)ethyl 3,4,5-trihydroxybenzoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    121795-66-2

    Molecular formula
    C44H36O22

    SMILES
    C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H](C3=CC(=C(C(=C3)O)O)O)[C@@H](CC4=C(C=C(C=C4O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 78.43%
    Phenolic 37.23%
    Burnt 23.46%
    Balsamic 17.67%
    Smoky 17.55%
    Savory 16.45%
    Spicy 16.34%
    Medicinal 13.81%
    Bitter 12.8%
    Milky 12.24%

     

    Flavor
    Bitter 93.75%
    Odorless 37.15%
    Bland 34.06%
    Sweet-like 23.33%
    Cedarleaf 19.87%
    Nitrile 18.63%
    Parsley 18.6%
    Mild 18.36%
    Lovage 18.34%
    Eugenol 18.28%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    9.14 (weak base)

    Molecular weight
    916.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    6232°C

    Flash point

    • 314.09 ˚C est.

  • Synonyms

    • CHEMBL350009
    • SCHEMBL5096725
    • DTXSID601098189
    • 121795-66-2
    • 2-(5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-(3,4,5-trihydroxyphenylcarbonyloxy)chroman-8-yl)-2-(3,4,5-trihydroxyphenyl)-1-((2,4,6-trihydroxyphenyl)methyl)ethyl 3,4,5-trihydroxybenzoate
    • (1R,2S)-2-[(2R,3R)-3,4-Dihydro-5,7-dihydroxy-3-[(3,4,5-trihydroxybenzoyl)oxy]-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-8-yl]-2-(3,4,5-trihydroxyphenyl)-1-[(2,4,6-trihydroxyphenyl)methyl]ethyl 3,4,5-trihydroxybenzoate
    • [(2R,3R)-5,7-dihydroxy-8-[(1S,2R)-2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
    • 121795-66-2

  • Applications

    2-(5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-(3,4,5-trihydroxyphenylcarbonyloxy)chroman-8-yl)-2-(3,4,5-trihydroxyphenyl)-1-((2,4,6-trihydroxyphenyl)methyl)ethyl 3,4,5-trihydroxybenzoate (CAS 121795-66-2) has several real-world applications across industries such as perfumery/fragrance, cosmetics/personal care, coatings/inks, polymers/plastics, and industrial manufacturing; it is commonly considered as an intermediate in the synthesis of polyphenol-derived compounds and materials; it is often evaluated as an antioxidant and stabilizer in polymer, coating, and cosmetic formulations; it may function as a fragrance fixative or odorant component in perfumery; it could serve as a precursor for polyphenolic materials used in inks and adhesives; and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.22
    methanol 7.7
    isopropanol 1.96
    water 0.05
    ethyl acetate 1.99
    n-propanol 4.46
    acetone 3.63
    n-butanol 2.19
    acetonitrile 0.71
    DMF 73.57
    toluene 0.14
    isobutanol 0.94
    1,4-dioxane 18.11
    methyl acetate 2.75
    THF 41.34
    2-butanone 4.14
    n-pentanol 0.61
    sec-butanol 1.83
    n-hexane 0.0
    ethylene glycol 10.8
    NMP 41.44
    cyclohexane 0.01
    DMSO 99.64
    n-butyl acetate 0.5
    n-octanol 0.86
    chloroform 0.31
    n-propyl acetate 0.69
    acetic acid 16.75
    dichloromethane 0.45
    cyclohexanone 2.91
    propylene glycol 15.52
    isopropyl acetate 0.9
    DMAc 54.68
    2-ethoxyethanol 33.82
    isopentanol 0.65
    n-heptane 0.01
    ethyl formate 3.55
    1,2-dichloroethane 0.41
    n-hexanol 0.26
    2-methoxyethanol 124.4
    isobutyl acetate 0.15
    tetrachloromethane 0.03
    n-pentyl acetate 1.01
    transcutol 28.25
    n-heptanol 0.75
    ethylbenzene 0.04
    MIBK 0.5
    2-propoxyethanol 15.78
    tert-butanol 0.9
    MTBE 0.73
    2-butoxyethanol 10.07
    propionic acid 4.37
    o-xylene 0.07
    formic acid 24.82
    diethyl ether 1.41
    m-xylene 0.05
    p-xylene 0.03
    chlorobenzene 0.05
    dimethyl carbonate 4.04
    n-octane 0.01
    formamide 30.18
    cyclopentanone 10.47
    2-pentanone 2.07
    anisole 0.6
    cyclopentyl methyl ether 2.09
    gamma-butyrolactone 18.2
    1-methoxy-2-propanol 50.9
    pyridine 4.67
    3-pentanone 1.23
    furfural 13.01
    n-dodecane 0.01
    diethylene glycol 18.66
    diisopropyl ether 0.08
    tert-amyl alcohol 1.05
    acetylacetone 4.16
    n-hexadecane 0.01
    acetophenone 0.57
    methyl propionate 3.85
    isopentyl acetate 0.27
    trichloroethylene 0.9
    n-nonanol 0.93
    cyclohexanol 0.67
    benzyl alcohol 0.79
    2-ethylhexanol 0.12
    isooctanol 0.37
    dipropyl ether 0.74
    1,2-dichlorobenzene 0.04
    ethyl lactate 1.94
    propylene carbonate 2.58
    n-methylformamide 27.99
    2-pentanol 0.65
    n-pentane 0.01
    1-propoxy-2-propanol 7.27
    1-methoxy-2-propyl acetate 3.09
    2-(2-methoxypropoxy) propanol 6.05
    mesitylene 0.02
    ε-caprolactone 5.06
    p-cymene 0.03
    epichlorohydrin 15.51
    1,1,1-trichloroethane 0.07
    2-aminoethanol 16.47
    morpholine-4-carbaldehyde 72.32
    sulfolane 33.51
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 4.88
    n-hexyl acetate 1.24
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 12.02
    sec-butyl acetate 0.29
    tert-butyl acetate 0.88
    decalin 0.0
    glycerin 54.82
    diglyme 24.91
    acrylic acid 6.6
    isopropyl myristate 0.31
    n-butyric acid 4.22
    acetyl acetate 0.9
    di(2-ethylhexyl) phthalate 0.35
    ethyl propionate 0.93
    nitromethane 27.72
    1,2-diethoxyethane 3.45
    benzonitrile 0.19
    trioctyl phosphate 0.36
    1-bromopropane 0.15
    gamma-valerolactone 63.54
    n-decanol 0.52
    triethyl phosphate 0.34
    4-methyl-2-pentanol 0.16
    propionitrile 0.63
    vinylene carbonate 2.5
    1,1,2-trichlorotrifluoroethane 22.71
    DMS 1.04
    cumene 0.02
    2-octanol 0.42
    2-hexanone 0.61
    octyl acetate 0.7
    limonene 0.05
    1,2-dimethoxyethane 31.7
    ethyl orthosilicate 0.33
    tributyl phosphate 0.27
    diacetone alcohol 4.3
    N,N-dimethylaniline 0.37
    acrylonitrile 1.45
    aniline 0.69
    1,3-propanediol 22.77
    bromobenzene 0.03
    dibromomethane 0.15
    1,1,2,2-tetrachloroethane 0.81
    2-methyl-cyclohexyl acetate 0.22
    tetrabutyl urea 0.8
    diisobutyl methanol 0.08
    2-phenylethanol 0.38
    styrene 0.04
    dioctyl adipate 0.73
    dimethyl sulfate 9.33
    ethyl butyrate 0.67
    methyl lactate 11.29
    butyl lactate 2.13
    diethyl carbonate 0.35
    propanediol butyl ether 9.98
    triethyl orthoformate 0.87
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 1.43
    morpholine 35.67
    tert-butylamine 0.18
    n-dodecanol 0.28
    dimethoxymethane 39.62
    ethylene carbonate 1.73
    cyrene 6.13
    2-ethoxyethyl acetate 3.71
    2-ethylhexyl acetate 0.17
    1,2,4-trichlorobenzene 0.1
    4-methylpyridine 1.54
    dibutyl ether 0.66
    2,6-dimethyl-4-heptanol 0.08
    DEF 7.02
    dimethyl isosorbide 5.33
    tetrachloroethylene 0.41
    eugenol 1.87
    triacetin 2.15
    span 80 5.19
    1,4-butanediol 3.09
    1,1-dichloroethane 0.14
    2-methyl-1-pentanol 0.25
    methyl formate 16.67
    2-methyl-1-butanol 0.9
    n-decane 0.02
    butyronitrile 0.48
    3,7-dimethyl-1-octanol 0.26
    1-chlorooctane 0.1
    1-chlorotetradecane 0.03
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 1.84
    tetrahydropyran 3.36
    tert-amyl methyl ether 0.76
    2,5,8-trioxanonane 14.18
    1-hexene 0.03
    2-isopropoxyethanol 7.39
    2,2,2-trifluoroethanol 5.0
    methyl butyrate 1.42

    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