Tellimagrandin Ii

Overview IFRA Request a quote

  • Identifiers

    CAS number
    81571-72-4

    Molecular formula
    C41H30O26

    SMILES
    C1C2C(C(C(C(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(=C5)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 82.46%
    Phenolic 31.61%
    Burnt 22.71%
    Balsamic 19.18%
    Savory 15.15%
    Smoky 14.59%
    Spicy 13.59%
    Milky 13.27%
    Bitter 12.73%
    Vanilla 12.48%

     

    Flavor
    Bitter 90.13%
    Odorless 37.48%
    Bland 34.12%
    Sweet-like 24.01%
    Very mild 21.08%
    Cedarleaf 19.84%
    Lovage 19.28%
    Parsley 19.25%
    Eugenol 19.08%
    Nitrile 18.98%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    4.76 (weak acid)

    Molecular weight
    938.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5944°C

    Flash point

    • 287.52 ˚C est.

  • Synonyms

    • Tellimagrandin II
    • 81571-72-4
    • [3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-12,13-bis[(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
    • DTXSID201002061
    • (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis((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
    • RefChem:187755
    • DTXCID101429000
    • Cornustannin 2
    • beta-D-Glucopyranose, cyclic 4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate)
    • C41H30O26
    • SCHEMBL618555
    • orb1690241
    • HY-N9386
    • AKOS040758365
    • DA-68030
    • MS-31750
    • CS-0159630
    • D85207
    • 1,2,3-Tri-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-b-D-glucopyranose
    • .beta.-D-Glucopyranose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1,2,3-tris(3,4,5-trihydroxybenzoate)
    • 2,3,4,5,6,7-hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate)
    • beta-D-Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate)
    • 81571-72-4

  • Applications

    Tellimagrandin Ii (CAS 81571-72-4) is an ellagitannin and natural polyphenol. In industrial practice, it is typically evaluated as a natural antioxidant and stabilizer in cosmetic and personal care formulations; it may be used as a polyphenolic additive in coatings, inks, and adhesive systems; it is often explored as a functional intermediate or scaffold in pharmaceutical research; and it can act as a bio-based component or crosslinking element in polymer formulations for specialty coatings or resins.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.42
    methanol 2.82
    isopropanol 1.58
    water 0.22
    ethyl acetate 2.21
    n-propanol 1.83
    acetone 5.01
    n-butanol 0.83
    acetonitrile 1.36
    DMF 62.86
    toluene 0.45
    isobutanol 0.69
    1,4-dioxane 13.88
    methyl acetate 4.81
    THF 27.99
    2-butanone 3.98
    n-pentanol 0.52
    sec-butanol 1.23
    n-hexane 0.02
    ethylene glycol 8.36
    NMP 47.11
    cyclohexane 0.04
    DMSO 50.33
    n-butyl acetate 0.67
    n-octanol 0.95
    chloroform 0.7
    n-propyl acetate 1.03
    acetic acid 14.28
    dichloromethane 0.82
    cyclohexanone 2.46
    propylene glycol 8.74
    isopropyl acetate 1.34
    DMAc 52.99
    2-ethoxyethanol 14.86
    isopentanol 0.39
    n-heptane 0.05
    ethyl formate 1.86
    1,2-dichloroethane 0.68
    n-hexanol 0.27
    2-methoxyethanol 34.79
    isobutyl acetate 0.29
    tetrachloromethane 0.09
    n-pentyl acetate 1.4
    transcutol 22.4
    n-heptanol 0.73
    ethylbenzene 0.13
    MIBK 0.62
    2-propoxyethanol 8.85
    tert-butanol 1.29
    MTBE 1.15
    2-butoxyethanol 7.34
    propionic acid 5.09
    o-xylene 0.29
    formic acid 15.1
    diethyl ether 1.39
    m-xylene 0.21
    p-xylene 0.12
    chlorobenzene 0.14
    dimethyl carbonate 7.82
    n-octane 0.04
    formamide 21.67
    cyclopentanone 9.76
    2-pentanone 1.88
    anisole 1.12
    cyclopentyl methyl ether 3.55
    gamma-butyrolactone 18.53
    1-methoxy-2-propanol 23.27
    pyridine 5.61
    3-pentanone 1.68
    furfural 12.16
    n-dodecane 0.03
    diethylene glycol 11.84
    diisopropyl ether 0.23
    tert-amyl alcohol 1.09
    acetylacetone 5.51
    n-hexadecane 0.04
    acetophenone 1.18
    methyl propionate 4.91
    isopentyl acetate 0.37
    trichloroethylene 1.8
    n-nonanol 1.02
    cyclohexanol 0.77
    benzyl alcohol 1.27
    2-ethylhexanol 0.16
    isooctanol 0.43
    dipropyl ether 1.17
    1,2-dichlorobenzene 0.12
    ethyl lactate 2.54
    propylene carbonate 3.05
    n-methylformamide 16.46
    2-pentanol 0.55
    n-pentane 0.03
    1-propoxy-2-propanol 6.6
    1-methoxy-2-propyl acetate 3.55
    2-(2-methoxypropoxy) propanol 5.56
    mesitylene 0.1
    ε-caprolactone 3.82
    p-cymene 0.1
    epichlorohydrin 10.78
    1,1,1-trichloroethane 0.25
    2-aminoethanol 7.51
    morpholine-4-carbaldehyde 61.55
    sulfolane 27.65
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 4.89
    n-hexyl acetate 1.49
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 9.39
    sec-butyl acetate 0.53
    tert-butyl acetate 1.37
    decalin 0.01
    glycerin 28.23
    diglyme 19.75
    acrylic acid 8.11
    isopropyl myristate 0.5
    n-butyric acid 2.36
    acetyl acetate 1.59
    di(2-ethylhexyl) phthalate 0.52
    ethyl propionate 1.27
    nitromethane 28.43
    1,2-diethoxyethane 3.63
    benzonitrile 0.46
    trioctyl phosphate 0.5
    1-bromopropane 0.22
    gamma-valerolactone 34.96
    n-decanol 0.64
    triethyl phosphate 0.61
    4-methyl-2-pentanol 0.21
    propionitrile 0.86
    vinylene carbonate 2.94
    1,1,2-trichlorotrifluoroethane 18.93
    DMS 2.37
    cumene 0.06
    2-octanol 0.56
    2-hexanone 0.81
    octyl acetate 0.99
    limonene 0.14
    1,2-dimethoxyethane 15.65
    ethyl orthosilicate 0.59
    tributyl phosphate 0.37
    diacetone alcohol 4.27
    N,N-dimethylaniline 0.95
    acrylonitrile 2.06
    aniline 1.24
    1,3-propanediol 7.31
    bromobenzene 0.11
    dibromomethane 0.3
    1,1,2,2-tetrachloroethane 1.57
    2-methyl-cyclohexyl acetate 0.39
    tetrabutyl urea 1.18
    diisobutyl methanol 0.13
    2-phenylethanol 0.62
    styrene 0.17
    dioctyl adipate 1.04
    dimethyl sulfate 17.44
    ethyl butyrate 0.8
    methyl lactate 11.3
    butyl lactate 2.51
    diethyl carbonate 0.57
    propanediol butyl ether 9.04
    triethyl orthoformate 1.3
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 2.57
    morpholine 20.16
    tert-butylamine 0.36
    n-dodecanol 0.41
    dimethoxymethane 26.29
    ethylene carbonate 1.97
    cyrene 6.63
    2-ethoxyethyl acetate 4.2
    2-ethylhexyl acetate 0.3
    1,2,4-trichlorobenzene 0.3
    4-methylpyridine 2.52
    dibutyl ether 0.83
    2,6-dimethyl-4-heptanol 0.13
    DEF 5.91
    dimethyl isosorbide 6.47
    tetrachloroethylene 0.87
    eugenol 2.45
    triacetin 4.12
    span 80 5.34
    1,4-butanediol 2.35
    1,1-dichloroethane 0.37
    2-methyl-1-pentanol 0.24
    methyl formate 12.46
    2-methyl-1-butanol 0.49
    n-decane 0.07
    butyronitrile 0.49
    3,7-dimethyl-1-octanol 0.33
    1-chlorooctane 0.21
    1-chlorotetradecane 0.08
    n-nonane 0.06
    undecane 0.04
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 2.17
    tetrahydropyran 3.11
    tert-amyl methyl ether 1.11
    2,5,8-trioxanonane 12.45
    1-hexene 0.07
    2-isopropoxyethanol 5.6
    2,2,2-trifluoroethanol 7.52
    methyl butyrate 1.43

    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