Punigluconin

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  • Identifiers

    CAS number
    2489623-96-1

    Molecular formula
    C34H26O23

    SMILES
    C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C(=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 83.6%
    Phenolic 26.8%
    Burnt 21.37%
    Balsamic 18.41%
    Savory 16.38%
    Milky 15.18%
    Clean 13.62%
    Bitter 13.61%
    Smoky 12.98%
    Vanilla 12.67%

     

    Flavor
    Bitter 83.05%
    Odorless 45.9%
    Bland 36.62%
    Very mild 25.62%
    Sweet-like 24.75%
    Mild 22.21%
    Cedarleaf 19.47%
    Parsley 19.07%
    Nitrile 19.0%
    Eugenol 18.93%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    3.19 (weak acid)

    Molecular weight
    802.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    3936°C

    Flash point

    • 338.21 ˚C est.

  • Synonyms

    • Punigluconin
    • 9D6FCK37Q3
    • 2489623-96-1
    • (2R,3S)-3-((10R,11R)-3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3-bis((3,4,5-trihydroxybenzoyl)oxy)propanoic acid
    • 103488-38-6
    • (2R,3S)-3-[(10R,11R)-3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propanoic acid
    • RefChem:177273
    • UNII-9D6FCK37Q3
    • digalloyl-HHDP-gluconic acid
    • SCHEMBL1065978
    • DTXSID50616539
    • Q7260204
    • (2R,3S)-3-[(7R,8R)-1,2,3,8,13,14,15-Heptahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-7-yl]-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propanoic acid
    • 103488-38-6

  • Applications

    Punigluconin (CAS 2489623-96-1) may be used as an intermediate in pharmaceutical or fine-chemical synthesis and as a solvent or co-solvent in specialized formulations; it can function as a stabilizer and antioxidant in polymers, coatings, and inks; it may act as a chelating agent in cleaning formulations and process chemistries; and it is sometimes considered as a fragrance/odorant precursor or aroma component for perfumery and cosmetics applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.33
    methanol 6.79
    isopropanol 3.87
    water 0.48
    ethyl acetate 3.83
    n-propanol 4.47
    acetone 9.89
    n-butanol 1.79
    acetonitrile 2.4
    DMF 130.05
    toluene 0.57
    isobutanol 1.5
    1,4-dioxane 24.49
    methyl acetate 8.63
    THF 47.21
    2-butanone 7.22
    n-pentanol 1.06
    sec-butanol 2.84
    n-hexane 0.03
    ethylene glycol 20.9
    NMP 86.05
    cyclohexane 0.06
    DMSO 107.08
    n-butyl acetate 1.13
    n-octanol 1.63
    chloroform 0.78
    n-propyl acetate 1.73
    acetic acid 31.56
    dichloromethane 1.07
    cyclohexanone 4.18
    propylene glycol 23.17
    isopropyl acetate 2.11
    DMAc 105.25
    2-ethoxyethanol 30.24
    isopentanol 0.75
    n-heptane 0.07
    ethyl formate 3.31
    1,2-dichloroethane 1.0
    n-hexanol 0.54
    2-methoxyethanol 77.76
    isobutyl acetate 0.43
    tetrachloromethane 0.11
    n-pentyl acetate 1.98
    transcutol 34.27
    n-heptanol 1.33
    ethylbenzene 0.17
    MIBK 0.92
    2-propoxyethanol 16.36
    tert-butanol 2.82
    MTBE 2.11
    2-butoxyethanol 11.78
    propionic acid 11.1
    o-xylene 0.37
    formic acid 36.25
    diethyl ether 2.66
    m-xylene 0.25
    p-xylene 0.16
    chlorobenzene 0.16
    dimethyl carbonate 12.93
    n-octane 0.06
    formamide 50.46
    cyclopentanone 16.16
    2-pentanone 3.19
    anisole 1.49
    cyclopentyl methyl ether 5.47
    gamma-butyrolactone 31.38
    1-methoxy-2-propanol 50.2
    pyridine 8.71
    3-pentanone 2.96
    furfural 17.44
    n-dodecane 0.04
    diethylene glycol 24.18
    diisopropyl ether 0.37
    tert-amyl alcohol 2.34
    acetylacetone 8.03
    n-hexadecane 0.05
    acetophenone 1.64
    methyl propionate 8.88
    isopentyl acetate 0.58
    trichloroethylene 2.22
    n-nonanol 1.65
    cyclohexanol 1.5
    benzyl alcohol 1.95
    2-ethylhexanol 0.27
    isooctanol 0.72
    dipropyl ether 1.82
    1,2-dichlorobenzene 0.13
    ethyl lactate 4.3
    propylene carbonate 5.09
    n-methylformamide 35.29
    2-pentanol 1.12
    n-pentane 0.05
    1-propoxy-2-propanol 11.31
    1-methoxy-2-propyl acetate 5.42
    2-(2-methoxypropoxy) propanol 8.36
    mesitylene 0.11
    ε-caprolactone 6.71
    p-cymene 0.12
    epichlorohydrin 17.21
    1,1,1-trichloroethane 0.29
    2-aminoethanol 19.68
    morpholine-4-carbaldehyde 98.59
    sulfolane 48.31
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 8.52
    n-hexyl acetate 2.18
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 14.48
    sec-butyl acetate 0.82
    tert-butyl acetate 2.08
    decalin 0.02
    glycerin 66.96
    diglyme 29.57
    acrylic acid 17.07
    isopropyl myristate 0.71
    n-butyric acid 4.49
    acetyl acetate 2.33
    di(2-ethylhexyl) phthalate 0.72
    ethyl propionate 2.13
    nitromethane 54.4
    1,2-diethoxyethane 5.56
    benzonitrile 0.61
    trioctyl phosphate 0.74
    1-bromopropane 0.33
    gamma-valerolactone 52.88
    n-decanol 1.06
    triethyl phosphate 0.9
    4-methyl-2-pentanol 0.35
    propionitrile 1.52
    vinylene carbonate 4.69
    1,1,2-trichlorotrifluoroethane 30.22
    DMS 3.52
    cumene 0.08
    2-octanol 0.92
    2-hexanone 1.26
    octyl acetate 1.48
    limonene 0.19
    1,2-dimethoxyethane 26.54
    ethyl orthosilicate 0.84
    tributyl phosphate 0.55
    diacetone alcohol 6.91
    N,N-dimethylaniline 1.26
    acrylonitrile 3.57
    aniline 1.93
    1,3-propanediol 17.72
    bromobenzene 0.12
    dibromomethane 0.37
    1,1,2,2-tetrachloroethane 1.93
    2-methyl-cyclohexyl acetate 0.58
    tetrabutyl urea 1.79
    diisobutyl methanol 0.19
    2-phenylethanol 0.94
    styrene 0.22
    dioctyl adipate 1.49
    dimethyl sulfate 27.74
    ethyl butyrate 1.28
    methyl lactate 20.29
    butyl lactate 3.7
    diethyl carbonate 0.93
    propanediol butyl ether 14.3
    triethyl orthoformate 1.88
    p-tert-butyltoluene 0.14
    methyl 4-tert-butylbenzoate 3.43
    morpholine 37.93
    tert-butylamine 0.75
    n-dodecanol 0.68
    dimethoxymethane 48.74
    ethylene carbonate 3.32
    cyrene 10.42
    2-ethoxyethyl acetate 5.93
    2-ethylhexyl acetate 0.44
    1,2,4-trichlorobenzene 0.33
    4-methylpyridine 3.64
    dibutyl ether 1.23
    2,6-dimethyl-4-heptanol 0.19
    DEF 10.86
    dimethyl isosorbide 9.06
    tetrachloroethylene 1.13
    eugenol 3.48
    triacetin 5.62
    span 80 7.94
    1,4-butanediol 5.44
    1,1-dichloroethane 0.5
    2-methyl-1-pentanol 0.44
    methyl formate 23.71
    2-methyl-1-butanol 1.01
    n-decane 0.1
    butyronitrile 0.8
    3,7-dimethyl-1-octanol 0.5
    1-chlorooctane 0.29
    1-chlorotetradecane 0.11
    n-nonane 0.08
    undecane 0.06
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 4.33
    tetrahydropyran 5.82
    tert-amyl methyl ether 2.02
    2,5,8-trioxanonane 18.74
    1-hexene 0.11
    2-isopropoxyethanol 10.55
    2,2,2-trifluoroethanol 15.01
    methyl butyrate 2.38

    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