Tellimagrandin I

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  • Identifiers

    CAS number
    79786-08-6

    Molecular formula
    C34H26O22

    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)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 83.32%
    Phenolic 25.83%
    Burnt 21.8%
    Balsamic 17.44%
    Savory 16.5%
    Milky 15.17%
    Bitter 14.05%
    Vanilla 13.13%
    Clean 13.09%
    Smoky 12.96%

     

    Flavor
    Bitter 86.64%
    Odorless 42.16%
    Bland 35.07%
    Sweet-like 24.45%
    Very mild 23.91%
    Mild 20.07%
    Cedarleaf 19.54%
    Parsley 19.1%
    Lovage 19.01%
    Nitrile 18.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    5.3 (weak acid)

    Molecular weight
    786.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5375°C

    Flash point

    • 327.27 ˚C est.

  • Synonyms

    • Tellimagradin I
    • 79786-08-6
    • DTXSID00229916
    • ((1S,2R)-1-((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)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl) 3,4,5-trihydroxybenzoate
    • [(1S,2R)-1-[(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]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 3,4,5-trihydroxybenzoate
    • RefChem:187754
    • DTXCID50152407
    • ((10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate
    • Tellimagrandin I
    • (1s,2r)-1-[(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]-3-oxopropane-1,2-diyl bis(3,4,5-trihydroxybenzoate)
    • SCHEMBL30267517
    • [(1R,2S)-1-formyl-2-[heptahydroxy(dioxo)[?]yl]-2-(3,4,5-trihydroxybenzoyl)oxy-ethyl] 3,4,5-trihydroxybenzoate
    • D-Glucose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 2,3-bis(3,4,5-trihydroxybenzoate), (S)-
    • D-Glucose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 2,3-bis(3,4,5-trihydroxybenzoate)
    • 79786-08-6

  • Applications

    Tellimagrandin I (CAS 79786-08-6) is a hydrolyzable ellagitannin and is known mainly as a natural polyphenol with antioxidant activity and potential antimicrobial effects; in practice, it is evaluated as an antioxidant ingredient in cosmetics and personal care, used as a tanning-related polyphenol in leather processing, studied for applications in food processing and packaging as a natural antioxidant, considered as a stabilizer or crosslinking polyphenol in polymers and coatings, and of interest in pharmaceutical research as a bioactive scaffold for ellagitannin derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.49
    methanol 6.08
    isopropanol 3.41
    water 0.49
    ethyl acetate 3.94
    n-propanol 3.82
    acetone 10.17
    n-butanol 1.58
    acetonitrile 2.6
    DMF 115.01
    toluene 0.58
    isobutanol 1.3
    1,4-dioxane 22.08
    methyl acetate 8.93
    THF 47.46
    2-butanone 7.02
    n-pentanol 0.94
    sec-butanol 2.44
    n-hexane 0.03
    ethylene glycol 18.67
    NMP 81.72
    cyclohexane 0.06
    DMSO 100.41
    n-butyl acetate 1.11
    n-octanol 1.43
    chloroform 0.95
    n-propyl acetate 1.8
    acetic acid 33.9
    dichloromethane 1.26
    cyclohexanone 4.36
    propylene glycol 18.72
    isopropyl acetate 2.16
    DMAc 92.13
    2-ethoxyethanol 25.19
    isopentanol 0.67
    n-heptane 0.07
    ethyl formate 3.51
    1,2-dichloroethane 1.11
    n-hexanol 0.5
    2-methoxyethanol 63.62
    isobutyl acetate 0.46
    tetrachloromethane 0.13
    n-pentyl acetate 1.92
    transcutol 27.82
    n-heptanol 1.18
    ethylbenzene 0.17
    MIBK 0.91
    2-propoxyethanol 13.88
    tert-butanol 2.44
    MTBE 1.9
    2-butoxyethanol 9.68
    propionic acid 11.09
    o-xylene 0.37
    formic acid 37.11
    diethyl ether 2.38
    m-xylene 0.25
    p-xylene 0.17
    chlorobenzene 0.2
    dimethyl carbonate 13.23
    n-octane 0.06
    formamide 50.16
    cyclopentanone 17.0
    2-pentanone 3.11
    anisole 1.47
    cyclopentyl methyl ether 5.15
    gamma-butyrolactone 34.62
    1-methoxy-2-propanol 39.21
    pyridine 8.61
    3-pentanone 2.76
    furfural 18.68
    n-dodecane 0.04
    diethylene glycol 20.78
    diisopropyl ether 0.34
    tert-amyl alcohol 1.98
    acetylacetone 8.65
    n-hexadecane 0.05
    acetophenone 1.68
    methyl propionate 8.6
    isopentyl acetate 0.57
    trichloroethylene 2.62
    n-nonanol 1.46
    cyclohexanol 1.39
    benzyl alcohol 1.85
    2-ethylhexanol 0.25
    isooctanol 0.66
    dipropyl ether 1.69
    1,2-dichlorobenzene 0.16
    ethyl lactate 4.17
    propylene carbonate 5.73
    n-methylformamide 32.51
    2-pentanol 1.0
    n-pentane 0.05
    1-propoxy-2-propanol 9.66
    1-methoxy-2-propyl acetate 5.24
    2-(2-methoxypropoxy) propanol 7.05
    mesitylene 0.11
    ε-caprolactone 6.92
    p-cymene 0.12
    epichlorohydrin 17.67
    1,1,1-trichloroethane 0.36
    2-aminoethanol 15.9
    morpholine-4-carbaldehyde 86.82
    sulfolane 50.04
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 8.44
    n-hexyl acetate 2.12
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 11.64
    sec-butyl acetate 0.84
    tert-butyl acetate 2.06
    decalin 0.02
    glycerin 53.93
    diglyme 24.28
    acrylic acid 17.14
    isopropyl myristate 0.67
    n-butyric acid 4.51
    acetyl acetate 2.76
    di(2-ethylhexyl) phthalate 0.7
    ethyl propionate 2.13
    nitromethane 59.15
    1,2-diethoxyethane 4.84
    benzonitrile 0.68
    trioctyl phosphate 0.71
    1-bromopropane 0.35
    gamma-valerolactone 51.92
    n-decanol 0.95
    triethyl phosphate 0.91
    4-methyl-2-pentanol 0.33
    propionitrile 1.6
    vinylene carbonate 5.28
    1,1,2-trichlorotrifluoroethane 29.14
    DMS 3.67
    cumene 0.08
    2-octanol 0.83
    2-hexanone 1.27
    octyl acetate 1.38
    limonene 0.18
    1,2-dimethoxyethane 23.21
    ethyl orthosilicate 0.83
    tributyl phosphate 0.55
    diacetone alcohol 6.4
    N,N-dimethylaniline 1.18
    acrylonitrile 3.8
    aniline 1.9
    1,3-propanediol 14.73
    bromobenzene 0.14
    dibromomethane 0.45
    1,1,2,2-tetrachloroethane 2.15
    2-methyl-cyclohexyl acetate 0.59
    tetrabutyl urea 1.65
    diisobutyl methanol 0.18
    2-phenylethanol 0.91
    styrene 0.22
    dioctyl adipate 1.42
    dimethyl sulfate 28.63
    ethyl butyrate 1.29
    methyl lactate 18.96
    butyl lactate 3.42
    diethyl carbonate 0.98
    propanediol butyl ether 11.82
    triethyl orthoformate 1.78
    p-tert-butyltoluene 0.14
    methyl 4-tert-butylbenzoate 3.14
    morpholine 33.01
    tert-butylamine 0.66
    n-dodecanol 0.61
    dimethoxymethane 43.13
    ethylene carbonate 3.67
    cyrene 9.51
    2-ethoxyethyl acetate 5.7
    2-ethylhexyl acetate 0.44
    1,2,4-trichlorobenzene 0.39
    4-methylpyridine 3.74
    dibutyl ether 1.11
    2,6-dimethyl-4-heptanol 0.18
    DEF 9.75
    dimethyl isosorbide 8.38
    tetrachloroethylene 1.27
    eugenol 3.15
    triacetin 5.51
    span 80 6.67
    1,4-butanediol 4.61
    1,1-dichloroethane 0.59
    2-methyl-1-pentanol 0.39
    methyl formate 24.04
    2-methyl-1-butanol 0.88
    n-decane 0.09
    butyronitrile 0.85
    3,7-dimethyl-1-octanol 0.46
    1-chlorooctane 0.28
    1-chlorotetradecane 0.1
    n-nonane 0.08
    undecane 0.06
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 4.06
    tetrahydropyran 5.52
    tert-amyl methyl ether 1.79
    2,5,8-trioxanonane 15.03
    1-hexene 0.11
    2-isopropoxyethanol 9.06
    2,2,2-trifluoroethanol 16.62
    methyl butyrate 2.46

    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