Pedunculagin

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  • Identifiers

    CAS number
    7045-42-3

    Molecular formula
    C34H24O22

    SMILES
    C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 78.02%
    Phenolic 38.9%
    Burnt 28.13%
    Smoky 18.2%
    Balsamic 17.39%
    Spicy 16.79%
    Savory 15.36%
    Medicinal 14.49%
    Vanilla 13.94%
    Bitter 13.78%

     

    Flavor
    Bitter 88.57%
    Odorless 29.95%
    Bland 27.33%
    Sweet-like 23.42%
    Cedarleaf 19.93%
    Lovage 19.72%
    Eugenol 19.56%
    Parsley 19.43%
    Nitrile 19.11%
    Fenugreek 18.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    4.7 (weak acid)

    Molecular weight
    784.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    4614°C

    Flash point

    • 357.65 ˚C est.

  • Synonyms

    • Pedunculagin
    • DTXSID20990656
    • 7045-42-3
    • (1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
    • 1KN18B7Y0X
    • (1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo(20.17.0.02,19.05,10.011,16.026,31.032,37)nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
    • (2R,3S)-6-((2R,3S,4R)-3,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-yl)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
    • RefChem:928699
    • GlyTouCan:G61950TJ
    • DTXCID901417752
    • G61950TJ
    • cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxydiphenate)-alpha-D-glucopyranose
    • cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxydiphenate)-beta-D-glucopyranose
    • CHEMBL506204
    • C10236
    • CHEBI:7948
    • SCHEMBL29370050
    • BDBM50242262
    • Q7160092
    • (10aR,12aR,25aR,25bS)-2,3,4,5,6,7,11,17,18,19,20,21,22-Tridecahydroxy-10a,11,12a,13,25a,25b-hexahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecine-9,15,24,27-tetrone
    • 7045-42-3

  • Applications

    Pedunculagin (CAS 7045-42-3) is an ellagitannin, a hydrolyzable tannin found in natural plant extracts. In industrial contexts, it may serve as a natural tanning agent for leather processing; it can function as an antioxidant and color-stabilizing polyphenol in cosmetics and personal care products; it is sometimes evaluated as a natural antioxidant and stabilizer in food processing; it may act as a chelating additive and functional ingredient in cleaning formulations and coatings; and it is studied as an intermediate for the synthesis of ellagitannin-derived polymers and other bio-based materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.51
    methanol 2.76
    isopropanol 1.46
    water 0.24
    ethyl acetate 1.77
    n-propanol 1.7
    acetone 3.55
    n-butanol 0.71
    acetonitrile 1.05
    DMF 55.44
    toluene 0.34
    isobutanol 0.61
    1,4-dioxane 10.44
    methyl acetate 3.82
    THF 20.91
    2-butanone 2.97
    n-pentanol 0.43
    sec-butanol 1.07
    n-hexane 0.02
    ethylene glycol 8.34
    NMP 50.87
    cyclohexane 0.04
    DMSO 36.03
    n-butyl acetate 0.81
    n-octanol 0.83
    chloroform 0.55
    n-propyl acetate 0.97
    acetic acid 12.08
    dichloromethane 0.68
    cyclohexanone 2.2
    propylene glycol 7.79
    isopropyl acetate 1.01
    DMAc 48.44
    2-ethoxyethanol 11.34
    isopentanol 0.31
    n-heptane 0.05
    ethyl formate 1.75
    1,2-dichloroethane 0.56
    n-hexanol 0.29
    2-methoxyethanol 28.25
    isobutyl acetate 0.26
    tetrachloromethane 0.09
    n-pentyl acetate 1.29
    transcutol 15.5
    n-heptanol 0.68
    ethylbenzene 0.1
    MIBK 0.44
    2-propoxyethanol 8.13
    tert-butanol 1.09
    MTBE 0.87
    2-butoxyethanol 6.14
    propionic acid 4.94
    o-xylene 0.23
    formic acid 16.97
    diethyl ether 1.12
    m-xylene 0.16
    p-xylene 0.11
    chlorobenzene 0.12
    dimethyl carbonate 6.54
    n-octane 0.04
    formamide 22.41
    cyclopentanone 8.12
    2-pentanone 1.33
    anisole 0.74
    cyclopentyl methyl ether 2.87
    gamma-butyrolactone 17.79
    1-methoxy-2-propanol 17.73
    pyridine 4.61
    3-pentanone 1.28
    furfural 10.42
    n-dodecane 0.03
    diethylene glycol 11.68
    diisopropyl ether 0.18
    tert-amyl alcohol 0.9
    acetylacetone 3.42
    n-hexadecane 0.03
    acetophenone 0.95
    methyl propionate 4.2
    isopentyl acetate 0.42
    trichloroethylene 1.43
    n-nonanol 0.85
    cyclohexanol 0.7
    benzyl alcohol 1.01
    2-ethylhexanol 0.17
    isooctanol 0.4
    dipropyl ether 1.02
    1,2-dichlorobenzene 0.1
    ethyl lactate 2.52
    propylene carbonate 3.44
    n-methylformamide 15.73
    2-pentanol 0.43
    n-pentane 0.03
    1-propoxy-2-propanol 6.22
    1-methoxy-2-propyl acetate 3.53
    2-(2-methoxypropoxy) propanol 4.42
    mesitylene 0.08
    ε-caprolactone 3.78
    p-cymene 0.1
    epichlorohydrin 8.48
    1,1,1-trichloroethane 0.19
    2-aminoethanol 7.08
    morpholine-4-carbaldehyde 52.1
    sulfolane 26.79
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 4.11
    n-hexyl acetate 1.31
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 7.03
    sec-butyl acetate 0.45
    tert-butyl acetate 1.01
    decalin 0.01
    glycerin 25.47
    diglyme 14.39
    acrylic acid 8.42
    isopropyl myristate 0.41
    n-butyric acid 2.2
    acetyl acetate 1.2
    di(2-ethylhexyl) phthalate 0.48
    ethyl propionate 1.15
    nitromethane 21.16
    1,2-diethoxyethane 2.8
    benzonitrile 0.4
    trioctyl phosphate 0.46
    1-bromopropane 0.19
    gamma-valerolactone 27.22
    n-decanol 0.54
    triethyl phosphate 0.66
    4-methyl-2-pentanol 0.17
    propionitrile 0.75
    vinylene carbonate 3.21
    1,1,2-trichlorotrifluoroethane 16.43
    DMS 2.4
    cumene 0.05
    2-octanol 0.48
    2-hexanone 0.62
    octyl acetate 0.83
    limonene 0.14
    1,2-dimethoxyethane 11.05
    ethyl orthosilicate 0.61
    tributyl phosphate 0.37
    diacetone alcohol 3.09
    N,N-dimethylaniline 0.73
    acrylonitrile 1.83
    aniline 1.04
    1,3-propanediol 6.71
    bromobenzene 0.09
    dibromomethane 0.25
    1,1,2,2-tetrachloroethane 1.16
    2-methyl-cyclohexyl acetate 0.43
    tetrabutyl urea 1.09
    diisobutyl methanol 0.12
    2-phenylethanol 0.64
    styrene 0.13
    dioctyl adipate 0.87
    dimethyl sulfate 15.94
    ethyl butyrate 0.86
    methyl lactate 10.06
    butyl lactate 2.42
    diethyl carbonate 0.67
    propanediol butyl ether 7.21
    triethyl orthoformate 1.34
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 2.07
    morpholine 16.04
    tert-butylamine 0.33
    n-dodecanol 0.35
    dimethoxymethane 20.24
    ethylene carbonate 2.18
    cyrene 5.92
    2-ethoxyethyl acetate 3.67
    2-ethylhexyl acetate 0.35
    1,2,4-trichlorobenzene 0.25
    4-methylpyridine 2.08
    dibutyl ether 0.64
    2,6-dimethyl-4-heptanol 0.12
    DEF 5.15
    dimethyl isosorbide 5.82
    tetrachloroethylene 0.77
    eugenol 2.13
    triacetin 3.37
    span 80 4.3
    1,4-butanediol 2.07
    1,1-dichloroethane 0.28
    2-methyl-1-pentanol 0.2
    methyl formate 11.2
    2-methyl-1-butanol 0.43
    n-decane 0.06
    butyronitrile 0.42
    3,7-dimethyl-1-octanol 0.29
    1-chlorooctane 0.17
    1-chlorotetradecane 0.06
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 1.95
    tetrahydropyran 2.66
    tert-amyl methyl ether 0.85
    2,5,8-trioxanonane 9.0
    1-hexene 0.06
    2-isopropoxyethanol 4.32
    2,2,2-trifluoroethanol 7.73
    methyl butyrate 1.31

    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