Isobiflorin 6''-gallate

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  • Identifiers

    CAS number
    152041-17-3

    Molecular formula
    C23H22O13

    SMILES
    CC1=CC(=O)C2=C(O1)C(=C(C=C2O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 83.28%
    Phenolic 28.18%
    Burnt 22.11%
    Savory 20.35%
    Vanilla 19.44%
    Milky 19.24%
    Bitter 17.01%
    Smoky 16.66%
    Balsamic 15.29%
    Spicy 14.1%

     

    Flavor
    Bitter 85.41%
    Odorless 38.99%
    Bland 34.23%
    Sweet-like 25.19%
    Very mild 20.81%
    Cedarleaf 20.33%
    Parsley 19.67%
    Mild 19.66%
    Lovage 19.42%
    Eugenol 19.31%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    7.3 (neutral)

    Molecular weight
    506.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4648°C

    Flash point

    • 309.71 ˚C est.

  • Synonyms

    • Isobiflorin 6''-gallate
    • DTXSID101116108
    • (1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-methyl-4-oxo-4H-1-benzopyran-8-yl)-6-O-(3,4,5-trihydroxybenzoyl)-D-glucitol
    • 152041-17-3
    • 5,7-Dihydroxy-2-methyl-8-[6-O-(3,4,5-trihydroxybenzoyl)-I(2)-D-glucopyranosyl]-4H-1-benzopyran-4-one
    • 152041-17-3

  • Applications

    Isobiflorin 6''-gallate (CAS 152041-17-3) is used as a specialty intermediate and functional additive across several industries. In cosmetics and personal care, it is commonly evaluated as an antioxidant and potential UV-stabilizing agent in formulations. In polymers/plastics, it may serve as an antioxidant/stabilizer to improve aging and color stability in plastic materials. In coatings and inks, it can function as a stabilizer/antioxidant to enhance durability and formulation stability. In industrial and pharmaceutical chemistry, it serves as a synthetic building block for further derivatization toward flavonoid-type compounds and related fine chemicals, subject to purity and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.5
    methanol 1.48
    isopropanol 0.21
    water 0.05
    ethyl acetate 0.04
    n-propanol 0.63
    acetone 0.14
    n-butanol 0.18
    acetonitrile 0.04
    DMF 14.24
    toluene 0.01
    isobutanol 0.14
    1,4-dioxane 1.07
    methyl acetate 0.12
    THF 1.68
    2-butanone 0.24
    n-pentanol 0.09
    sec-butanol 0.24
    n-hexane 0.0
    ethylene glycol 6.9
    NMP 16.66
    cyclohexane 0.0
    DMSO 21.36
    n-butyl acetate 0.03
    n-octanol 0.1
    chloroform 0.0
    n-propyl acetate 0.03
    acetic acid 1.84
    dichloromethane 0.01
    cyclohexanone 0.29
    propylene glycol 8.63
    isopropyl acetate 0.02
    DMAc 14.65
    2-ethoxyethanol 5.02
    isopentanol 0.08
    n-heptane 0.0
    ethyl formate 0.09
    1,2-dichloroethane 0.01
    n-hexanol 0.04
    2-methoxyethanol 20.78
    isobutyl acetate 0.01
    tetrachloromethane 0.0
    n-pentyl acetate 0.06
    transcutol 5.88
    n-heptanol 0.12
    ethylbenzene 0.01
    MIBK 0.03
    2-propoxyethanol 2.45
    tert-butanol 0.1
    MTBE 0.03
    2-butoxyethanol 1.76
    propionic acid 0.67
    o-xylene 0.01
    formic acid 8.93
    diethyl ether 0.06
    m-xylene 0.01
    p-xylene 0.01
    chlorobenzene 0.0
    dimethyl carbonate 0.3
    n-octane 0.0
    formamide 7.86
    cyclopentanone 0.81
    2-pentanone 0.08
    anisole 0.03
    cyclopentyl methyl ether 0.16
    gamma-butyrolactone 1.29
    1-methoxy-2-propanol 8.5
    pyridine 0.29
    3-pentanone 0.08
    furfural 1.35
    n-dodecane 0.0
    diethylene glycol 6.81
    diisopropyl ether 0.01
    tert-amyl alcohol 0.13
    acetylacetone 0.16
    n-hexadecane 0.0
    acetophenone 0.05
    methyl propionate 0.19
    isopentyl acetate 0.02
    trichloroethylene 0.02
    n-nonanol 0.11
    cyclohexanol 0.12
    benzyl alcohol 0.09
    2-ethylhexanol 0.02
    isooctanol 0.06
    dipropyl ether 0.08
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.31
    propylene carbonate 0.15
    n-methylformamide 4.26
    2-pentanol 0.06
    n-pentane 0.0
    1-propoxy-2-propanol 1.17
    1-methoxy-2-propyl acetate 0.23
    2-(2-methoxypropoxy) propanol 1.45
    mesitylene 0.0
    ε-caprolactone 0.37
    p-cymene 0.0
    epichlorohydrin 0.62
    1,1,1-trichloroethane 0.0
    2-aminoethanol 7.43
    morpholine-4-carbaldehyde 15.11
    sulfolane 6.28
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.28
    n-hexyl acetate 0.08
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 2.48
    sec-butyl acetate 0.01
    tert-butyl acetate 0.03
    decalin 0.0
    glycerin 36.61
    diglyme 4.22
    acrylic acid 1.32
    isopropyl myristate 0.02
    n-butyric acid 0.22
    acetyl acetate 0.02
    di(2-ethylhexyl) phthalate 0.06
    ethyl propionate 0.04
    nitromethane 2.19
    1,2-diethoxyethane 0.23
    benzonitrile 0.02
    trioctyl phosphate 0.06
    1-bromopropane 0.01
    gamma-valerolactone 6.25
    n-decanol 0.07
    triethyl phosphate 0.05
    4-methyl-2-pentanol 0.02
    propionitrile 0.05
    vinylene carbonate 0.14
    1,1,2-trichlorotrifluoroethane 3.25
    DMS 0.11
    cumene 0.0
    2-octanol 0.06
    2-hexanone 0.05
    octyl acetate 0.06
    limonene 0.01
    1,2-dimethoxyethane 2.62
    ethyl orthosilicate 0.04
    tributyl phosphate 0.04
    diacetone alcohol 0.48
    N,N-dimethylaniline 0.04
    acrylonitrile 0.14
    aniline 0.05
    1,3-propanediol 4.37
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.02
    2-methyl-cyclohexyl acetate 0.03
    tetrabutyl urea 0.15
    diisobutyl methanol 0.01
    2-phenylethanol 0.05
    styrene 0.0
    dioctyl adipate 0.08
    dimethyl sulfate 1.08
    ethyl butyrate 0.04
    methyl lactate 2.01
    butyl lactate 0.34
    diethyl carbonate 0.03
    propanediol butyl ether 2.69
    triethyl orthoformate 0.09
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.24
    morpholine 3.15
    tert-butylamine 0.02
    n-dodecanol 0.04
    dimethoxymethane 3.1
    ethylene carbonate 0.09
    cyrene 2.49
    2-ethoxyethyl acetate 0.2
    2-ethylhexyl acetate 0.02
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.08
    dibutyl ether 0.05
    2,6-dimethyl-4-heptanol 0.01
    DEF 0.54
    dimethyl isosorbide 1.47
    tetrachloroethylene 0.02
    eugenol 0.39
    triacetin 0.26
    span 80 1.15
    1,4-butanediol 1.03
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.05
    methyl formate 1.69
    2-methyl-1-butanol 0.11
    n-decane 0.0
    butyronitrile 0.03
    3,7-dimethyl-1-octanol 0.03
    1-chlorooctane 0.01
    1-chlorotetradecane 0.0
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.33
    tetrahydropyran 0.22
    tert-amyl methyl ether 0.05
    2,5,8-trioxanonane 2.91
    1-hexene 0.01
    2-isopropoxyethanol 1.0
    2,2,2-trifluoroethanol 0.79
    methyl butyrate 0.07

    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