Casuarictin

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  • Identifiers

    CAS number
    79786-00-8

    Molecular formula
    C41H28O26

    SMILES
    C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 79.44%
    Phenolic 36.93%
    Burnt 26.51%
    Balsamic 17.9%
    Smoky 16.77%
    Spicy 15.65%
    Savory 15.05%
    Medicinal 13.57%
    Bitter 13.18%
    Vanilla 12.86%

     

    Flavor
    Bitter 90.52%
    Odorless 31.74%
    Bland 29.39%
    Sweet-like 23.34%
    Cedarleaf 19.91%
    Lovage 19.55%
    Parsley 19.32%
    Eugenol 19.29%
    Nitrile 19.05%
    Very mild 18.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    4.42 (weak acid)

    Molecular weight
    936.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    4560°C

    Flash point

    • 338.7 ˚C est.

  • Synonyms

    • Casuarictin
    • 79786-00-8
    • DTXSID401000730
    • [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-dodecaen-20-yl] 3,4,5-trihydroxybenzoate
    • ((1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-dodecaen-20-yl) 3,4,5-trihydroxybenzoate
    • RefChem:918123
    • DTXCID701427690
    • (1R)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxycyclopent-2-ene-1-carbonitrile
    • Sanguiin H 11
    • 1(beta)-O-Galloylpedunculagin
    • 96292-46-5
    • CHEMBL446979
    • (10ar,11s,12ar,25ar,25bs)-2,3,4,5,6,7,17,18,19,20,21,22-dodecahydroxy-9,15,24,27-tetraoxo-9,10a,11,12a,13,15,24,25a,25b,27-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-11-yl 3,4,5-trihydroxybenzoate
    • (6aR,7S,8aR,21aR,21bS)-1,2,3,13,14,15,16,17,18,25,26,27-dodecahydroxy-5,11,20,23-tetraoxo-5,6a,7,8a,9,11,20,21a,21b,23-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-7-yl 3,4,5-trihydroxybenzoate
    • 1(.beta.)-O-Galloylpedunculagin
    • casuaricitin
    • CHEBI:3461
    • BDBM50250990
    • PD179049
    • .beta.-D-Glucopyranose, cyclic 2,3:4,6-bis[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1-(3,4,5-trihydroxybenzoate)
    • beta-D-Glucopyranose, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), (2(S),4(S))-
    • 79786-00-8

  • Applications

    Casuarictin (CAS 79786-00-8) is a hydrolyzable tannin (ellagitannin) derived from Casuarina species, commonly evaluated as a natural polyphenolic additive. In cosmetics and personal care, it may be used as an antioxidant and astringent active in skin-care formulations. In coatings, inks and polymer systems, it is explored as a stabilizer and crosslinking/adhesion additive to improve oxidative stability and film formation. In leather tanning and wood treatment, it can function as a natural tanning agent and binder. In industrial manufacturing and materials research, it is studied as an intermediate for ellagitannin derivatives and as a functional polyphenol additive to enhance processing properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.17
    methanol 2.45
    isopropanol 1.32
    water 0.2
    ethyl acetate 1.72
    n-propanol 1.54
    acetone 3.67
    n-butanol 0.66
    acetonitrile 1.01
    DMF 52.94
    toluene 0.37
    isobutanol 0.56
    1,4-dioxane 10.27
    methyl acetate 3.8
    THF 21.43
    2-butanone 3.03
    n-pentanol 0.41
    sec-butanol 0.99
    n-hexane 0.02
    ethylene glycol 7.44
    NMP 46.15
    cyclohexane 0.03
    DMSO 34.74
    n-butyl acetate 0.68
    n-octanol 0.82
    chloroform 0.58
    n-propyl acetate 0.91
    acetic acid 10.78
    dichloromethane 0.71
    cyclohexanone 2.13
    propylene glycol 7.17
    isopropyl acetate 1.03
    DMAc 45.3
    2-ethoxyethanol 11.16
    isopentanol 0.31
    n-heptane 0.04
    ethyl formate 1.63
    1,2-dichloroethane 0.56
    n-hexanol 0.26
    2-methoxyethanol 27.28
    isobutyl acetate 0.26
    tetrachloromethane 0.09
    n-pentyl acetate 1.27
    transcutol 16.9
    n-heptanol 0.64
    ethylbenzene 0.11
    MIBK 0.48
    2-propoxyethanol 7.59
    tert-butanol 1.03
    MTBE 0.87
    2-butoxyethanol 6.33
    propionic acid 4.38
    o-xylene 0.25
    formic acid 14.1
    diethyl ether 1.06
    m-xylene 0.18
    p-xylene 0.12
    chlorobenzene 0.12
    dimethyl carbonate 6.45
    n-octane 0.03
    formamide 19.35
    cyclopentanone 8.06
    2-pentanone 1.42
    anisole 0.84
    cyclopentyl methyl ether 2.89
    gamma-butyrolactone 16.73
    1-methoxy-2-propanol 18.15
    pyridine 4.68
    3-pentanone 1.32
    furfural 10.83
    n-dodecane 0.03
    diethylene glycol 10.64
    diisopropyl ether 0.18
    tert-amyl alcohol 0.86
    acetylacetone 3.81
    n-hexadecane 0.03
    acetophenone 1.04
    methyl propionate 4.04
    isopentyl acetate 0.38
    trichloroethylene 1.48
    n-nonanol 0.86
    cyclohexanol 0.66
    benzyl alcohol 1.08
    2-ethylhexanol 0.16
    isooctanol 0.39
    dipropyl ether 0.98
    1,2-dichlorobenzene 0.11
    ethyl lactate 2.39
    propylene carbonate 3.07
    n-methylformamide 14.57
    2-pentanol 0.42
    n-pentane 0.02
    1-propoxy-2-propanol 5.83
    1-methoxy-2-propyl acetate 3.34
    2-(2-methoxypropoxy) propanol 4.61
    mesitylene 0.08
    ε-caprolactone 3.49
    p-cymene 0.1
    epichlorohydrin 8.59
    1,1,1-trichloroethane 0.2
    2-aminoethanol 6.39
    morpholine-4-carbaldehyde 53.14
    sulfolane 25.35
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.97
    n-hexyl acetate 1.31
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 7.49
    sec-butyl acetate 0.44
    tert-butyl acetate 1.05
    decalin 0.01
    glycerin 24.11
    diglyme 15.47
    acrylic acid 7.48
    isopropyl myristate 0.43
    n-butyric acid 2.04
    acetyl acetate 1.24
    di(2-ethylhexyl) phthalate 0.48
    ethyl propionate 1.09
    nitromethane 20.47
    1,2-diethoxyethane 2.88
    benzonitrile 0.41
    trioctyl phosphate 0.47
    1-bromopropane 0.19
    gamma-valerolactone 27.95
    n-decanol 0.54
    triethyl phosphate 0.6
    4-methyl-2-pentanol 0.17
    propionitrile 0.7
    vinylene carbonate 3.05
    1,1,2-trichlorotrifluoroethane 16.65
    DMS 2.27
    cumene 0.06
    2-octanol 0.48
    2-hexanone 0.64
    octyl acetate 0.85
    limonene 0.13
    1,2-dimethoxyethane 11.41
    ethyl orthosilicate 0.57
    tributyl phosphate 0.35
    diacetone alcohol 3.25
    N,N-dimethylaniline 0.8
    acrylonitrile 1.76
    aniline 1.08
    1,3-propanediol 6.24
    bromobenzene 0.09
    dibromomethane 0.25
    1,1,2,2-tetrachloroethane 1.23
    2-methyl-cyclohexyl acetate 0.38
    tetrabutyl urea 1.08
    diisobutyl methanol 0.12
    2-phenylethanol 0.61
    styrene 0.14
    dioctyl adipate 0.88
    dimethyl sulfate 15.23
    ethyl butyrate 0.77
    methyl lactate 9.57
    butyl lactate 2.41
    diethyl carbonate 0.58
    propanediol butyl ether 7.74
    triethyl orthoformate 1.22
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 2.23
    morpholine 15.8
    tert-butylamine 0.31
    n-dodecanol 0.35
    dimethoxymethane 20.56
    ethylene carbonate 1.98
    cyrene 6.0
    2-ethoxyethyl acetate 3.67
    2-ethylhexyl acetate 0.3
    1,2,4-trichlorobenzene 0.27
    4-methylpyridine 2.14
    dibutyl ether 0.66
    2,6-dimethyl-4-heptanol 0.12
    DEF 4.94
    dimethyl isosorbide 5.72
    tetrachloroethylene 0.77
    eugenol 2.22
    triacetin 3.56
    span 80 4.54
    1,4-butanediol 1.94
    1,1-dichloroethane 0.29
    2-methyl-1-pentanol 0.2
    methyl formate 10.61
    2-methyl-1-butanol 0.41
    n-decane 0.06
    butyronitrile 0.4
    3,7-dimethyl-1-octanol 0.28
    1-chlorooctane 0.17
    1-chlorotetradecane 0.06
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 1.82
    tetrahydropyran 2.5
    tert-amyl methyl ether 0.85
    2,5,8-trioxanonane 9.63
    1-hexene 0.06
    2-isopropoxyethanol 4.31
    2,2,2-trifluoroethanol 6.78
    methyl butyrate 1.26

    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