Punicafolin

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  • Identifiers

    CAS number
    88847-11-4

    Molecular formula
    C41H30O26

    SMILES
    C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 82.47%
    Phenolic 31.53%
    Burnt 22.71%
    Balsamic 19.13%
    Savory 15.18%
    Smoky 14.58%
    Spicy 13.53%
    Milky 13.25%
    Bitter 12.71%
    Vanilla 12.47%

     

    Flavor
    Bitter 90.14%
    Odorless 37.4%
    Bland 34.07%
    Sweet-like 24.02%
    Very mild 21.05%
    Cedarleaf 19.85%
    Lovage 19.28%
    Parsley 19.26%
    Eugenol 19.07%
    Nitrile 18.98%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    5.22 (weak acid)

    Molecular weight
    938.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5960°C

    Flash point

    • 274.33 ˚C est.

  • Synonyms

    • Punicafolin
    • 1,2,4-Tri-O-galloyl-3,6-hexahydroxydiphenoylglucose
    • DTXSID101030158
    • [(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate
    • ((1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis((3,4,5-trihydroxybenzoyl)oxy)-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-23-yl) 3,4,5-trihydroxybenzoate
    • RefChem:177264
    • DTXCID301515269
    • 88847-11-4
    • beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6')-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,4-tris(3,4,5-trihydroxybenzoate), (R)-
    • trigalloyl-HHDP-glucose
    • CHEMBL507308
    • SCHEMBL29367175
    • BDBM50260525
    • Q7260201
    • 1,2,4-tri-O-galloyl-3,6-hexahydroxydiphenoyl-beta-D-glucose
    • .beta.-D-Glucopyranose, cyclic 3:6-bis[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1,2,4-tri(3,4,5-trihydroxybenzoate)
    • 88847-11-4

  • Applications

    Punicafolin (CAS 88847-11-4) is an ellagitannin derived from pomegranate, and is evaluated for industrial applications related to stabilization and interaction with formulation components. In cosmetics/personal care, it is commonly assessed as a natural antioxidant and stabilizer in formulations; in food processing, it may be considered as a natural additive to retard oxidation and enhance product stability; in polymer and plastic materials, it can function as an antioxidant stabilizer or processing stabilizer; in coatings and inks, it can serve as a protective antioxidant and, where relevant, as a chelating agent to improve material stability; in cleaning formulations, it may act as a chelating/additive to enhance performance depending on the formulation and regulatory constraints. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.07
    methanol 3.69
    isopropanol 2.17
    water 0.21
    ethyl acetate 2.44
    n-propanol 2.44
    acetone 5.76
    n-butanol 1.09
    acetonitrile 1.44
    DMF 80.05
    toluene 0.56
    isobutanol 0.98
    1,4-dioxane 15.55
    methyl acetate 5.57
    THF 32.11
    2-butanone 4.6
    n-pentanol 0.75
    sec-butanol 1.68
    n-hexane 0.02
    ethylene glycol 10.34
    NMP 56.78
    cyclohexane 0.05
    DMSO 60.78
    n-butyl acetate 0.87
    n-octanol 1.2
    chloroform 0.87
    n-propyl acetate 1.24
    acetic acid 17.05
    dichloromethane 0.97
    cyclohexanone 3.0
    propylene glycol 11.36
    isopropyl acetate 1.55
    DMAc 64.05
    2-ethoxyethanol 17.47
    isopentanol 0.53
    n-heptane 0.06
    ethyl formate 2.11
    1,2-dichloroethane 0.79
    n-hexanol 0.4
    2-methoxyethanol 41.79
    isobutyl acetate 0.38
    tetrachloromethane 0.11
    n-pentyl acetate 1.72
    transcutol 23.22
    n-heptanol 0.98
    ethylbenzene 0.17
    MIBK 0.77
    2-propoxyethanol 10.62
    tert-butanol 1.77
    MTBE 1.48
    2-butoxyethanol 8.53
    propionic acid 6.29
    o-xylene 0.37
    formic acid 17.68
    diethyl ether 1.73
    m-xylene 0.28
    p-xylene 0.17
    chlorobenzene 0.17
    dimethyl carbonate 9.3
    n-octane 0.05
    formamide 24.84
    cyclopentanone 11.36
    2-pentanone 2.28
    anisole 1.3
    cyclopentyl methyl ether 4.44
    gamma-butyrolactone 21.23
    1-methoxy-2-propanol 29.55
    pyridine 6.72
    3-pentanone 2.03
    furfural 12.83
    n-dodecane 0.04
    diethylene glycol 13.89
    diisopropyl ether 0.29
    tert-amyl alcohol 1.5
    acetylacetone 6.31
    n-hexadecane 0.05
    acetophenone 1.47
    methyl propionate 5.83
    isopentyl acetate 0.51
    trichloroethylene 2.07
    n-nonanol 1.31
    cyclohexanol 1.06
    benzyl alcohol 1.61
    2-ethylhexanol 0.23
    isooctanol 0.6
    dipropyl ether 1.43
    1,2-dichlorobenzene 0.15
    ethyl lactate 3.01
    propylene carbonate 3.62
    n-methylformamide 19.64
    2-pentanol 0.74
    n-pentane 0.04
    1-propoxy-2-propanol 7.86
    1-methoxy-2-propyl acetate 4.29
    2-(2-methoxypropoxy) propanol 6.25
    mesitylene 0.13
    ε-caprolactone 4.61
    p-cymene 0.14
    epichlorohydrin 11.38
    1,1,1-trichloroethane 0.32
    2-aminoethanol 9.71
    morpholine-4-carbaldehyde 66.14
    sulfolane 33.19
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 5.63
    n-hexyl acetate 1.82
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 10.35
    sec-butyl acetate 0.64
    tert-butyl acetate 1.63
    decalin 0.02
    glycerin 34.33
    diglyme 21.02
    acrylic acid 10.03
    isopropyl myristate 0.63
    n-butyric acid 2.89
    acetyl acetate 1.87
    di(2-ethylhexyl) phthalate 0.67
    ethyl propionate 1.45
    nitromethane 32.24
    1,2-diethoxyethane 4.03
    benzonitrile 0.58
    trioctyl phosphate 0.64
    1-bromopropane 0.28
    gamma-valerolactone 38.9
    n-decanol 0.84
    triethyl phosphate 0.76
    4-methyl-2-pentanol 0.29
    propionitrile 1.05
    vinylene carbonate 3.57
    1,1,2-trichlorotrifluoroethane 20.56
    DMS 2.88
    cumene 0.09
    2-octanol 0.73
    2-hexanone 1.01
    octyl acetate 1.24
    limonene 0.18
    1,2-dimethoxyethane 17.42
    ethyl orthosilicate 0.76
    tributyl phosphate 0.49
    diacetone alcohol 5.16
    N,N-dimethylaniline 1.17
    acrylonitrile 2.39
    aniline 1.54
    1,3-propanediol 9.54
    bromobenzene 0.13
    dibromomethane 0.36
    1,1,2,2-tetrachloroethane 1.84
    2-methyl-cyclohexyl acetate 0.52
    tetrabutyl urea 1.47
    diisobutyl methanol 0.18
    2-phenylethanol 0.81
    styrene 0.21
    dioctyl adipate 1.28
    dimethyl sulfate 21.49
    ethyl butyrate 1.0
    methyl lactate 13.77
    butyl lactate 3.03
    diethyl carbonate 0.72
    propanediol butyl ether 10.08
    triethyl orthoformate 1.56
    p-tert-butyltoluene 0.16
    methyl 4-tert-butylbenzoate 2.97
    morpholine 23.51
    tert-butylamine 0.52
    n-dodecanol 0.55
    dimethoxymethane 31.5
    ethylene carbonate 2.37
    cyrene 7.4
    2-ethoxyethyl acetate 4.81
    2-ethylhexyl acetate 0.41
    1,2,4-trichlorobenzene 0.37
    4-methylpyridine 3.05
    dibutyl ether 0.98
    2,6-dimethyl-4-heptanol 0.18
    DEF 7.07
    dimethyl isosorbide 7.08
    tetrachloroethylene 1.03
    eugenol 2.89
    triacetin 4.6
    span 80 6.1
    1,4-butanediol 3.2
    1,1-dichloroethane 0.45
    2-methyl-1-pentanol 0.34
    methyl formate 14.29
    2-methyl-1-butanol 0.68
    n-decane 0.08
    butyronitrile 0.6
    3,7-dimethyl-1-octanol 0.44
    1-chlorooctane 0.25
    1-chlorotetradecane 0.09
    n-nonane 0.07
    undecane 0.05
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 2.84
    tetrahydropyran 3.85
    tert-amyl methyl ether 1.43
    2,5,8-trioxanonane 13.4
    1-hexene 0.09
    2-isopropoxyethanol 6.84
    2,2,2-trifluoroethanol 7.99
    methyl butyrate 1.69

    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