Castalagin

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  • Identifiers

    CAS number
    24312-00-3

    Molecular formula
    C41H26O26

    SMILES
    C1[C@@H]2[C@H]([C@H]3[C@@H]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.33%
    Phenolic 38.0%
    Burnt 28.48%
    Smoky 17.44%
    Balsamic 17.01%
    Spicy 16.07%
    Savory 14.78%
    Medicinal 14.16%
    Bitter 13.33%
    Dry 13.03%

     

    Flavor
    Bitter 89.89%
    Odorless 30.52%
    Bland 27.48%
    Sweet-like 23.05%
    Cedarleaf 19.71%
    Lovage 19.35%
    Parsley 19.18%
    Eugenol 19.15%
    Nitrile 18.92%
    Rotten 18.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    2.16 (strong acid)

    Molecular weight
    934.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3719°C

    Flash point

    • 355.93 ˚C est.

  • Synonyms

    • Castalagin
    • BZ58QSX2MQ
    • NSC-297535
    • DTXSID201029283
    • RefChem:918121
    • DTXCID201514549
    • (1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo(27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39)hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
    • 24312-00-3
    • CHEMBL504485
    • (1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-Hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
    • 1-EPI-VESCALAGIN
    • Vescalagin, (33.beta.)-
    • SCHEMBL25112011
    • SCHEMBL29369334
    • BDBM50250997
    • NS00094561
    • (1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-Hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1~38,42~.0~2,20~.0~5,10~.0~11,16~.0~23,28~.0~33,45~.0~34,39~]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-4,17,22,40,44-pentone
    • 24312-00-3

  • Applications

    Castalagin, a hydrolyzable ellagitannin (CAS 24312-00-3), is used in industry as a leather tanning agent and as a component of tannin-based wood adhesives and resins, while its polyphenolic structure provides antioxidant and metal-chelating properties that support use as an additive in polymers, coatings, and cosmetic formulations; in research contexts it is often evaluated as a precursor or lead compound for ellagitannin derivatives in pharmaceutical and biotechnological studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.02
    methanol 2.44
    isopropanol 1.13
    water 0.18
    ethyl acetate 1.21
    n-propanol 1.38
    acetone 2.02
    n-butanol 0.57
    acetonitrile 0.62
    DMF 41.8
    toluene 0.21
    isobutanol 0.47
    1,4-dioxane 7.05
    methyl acetate 2.45
    THF 12.51
    2-butanone 2.0
    n-pentanol 0.31
    sec-butanol 0.81
    n-hexane 0.01
    ethylene glycol 8.32
    NMP 39.87
    cyclohexane 0.02
    DMSO 22.74
    n-butyl acetate 0.59
    n-octanol 0.59
    chloroform 0.29
    n-propyl acetate 0.63
    acetic acid 8.7
    dichloromethane 0.38
    cyclohexanone 1.44
    propylene glycol 7.2
    isopropyl acetate 0.66
    DMAc 34.7
    2-ethoxyethanol 9.32
    isopentanol 0.24
    n-heptane 0.03
    ethyl formate 1.28
    1,2-dichloroethane 0.33
    n-hexanol 0.23
    2-methoxyethanol 25.54
    isobutyl acetate 0.17
    tetrachloromethane 0.05
    n-pentyl acetate 0.97
    transcutol 12.75
    n-heptanol 0.55
    ethylbenzene 0.06
    MIBK 0.28
    2-propoxyethanol 7.25
    tert-butanol 0.73
    MTBE 0.52
    2-butoxyethanol 5.32
    propionic acid 3.7
    o-xylene 0.14
    formic acid 15.99
    diethyl ether 0.74
    m-xylene 0.1
    p-xylene 0.07
    chlorobenzene 0.06
    dimethyl carbonate 4.94
    n-octane 0.02
    formamide 19.14
    cyclopentanone 5.21
    2-pentanone 0.9
    anisole 0.48
    cyclopentyl methyl ether 1.76
    gamma-butyrolactone 11.46
    1-methoxy-2-propanol 15.4
    pyridine 3.06
    3-pentanone 0.83
    furfural 7.66
    n-dodecane 0.02
    diethylene glycol 11.25
    diisopropyl ether 0.11
    tert-amyl alcohol 0.65
    acetylacetone 2.17
    n-hexadecane 0.02
    acetophenone 0.64
    methyl propionate 2.94
    isopentyl acetate 0.29
    trichloroethylene 0.78
    n-nonanol 0.61
    cyclohexanol 0.51
    benzyl alcohol 0.76
    2-ethylhexanol 0.13
    isooctanol 0.3
    dipropyl ether 0.68
    1,2-dichlorobenzene 0.06
    ethyl lactate 2.06
    propylene carbonate 2.41
    n-methylformamide 12.62
    2-pentanol 0.34
    n-pentane 0.02
    1-propoxy-2-propanol 5.22
    1-methoxy-2-propyl acetate 2.82
    2-(2-methoxypropoxy) propanol 3.68
    mesitylene 0.05
    ε-caprolactone 2.64
    p-cymene 0.06
    epichlorohydrin 5.58
    1,1,1-trichloroethane 0.09
    2-aminoethanol 6.81
    morpholine-4-carbaldehyde 44.14
    sulfolane 18.0
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.42
    n-hexyl acetate 0.95
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.0
    sec-butyl acetate 0.29
    tert-butyl acetate 0.66
    decalin 0.01
    glycerin 27.19
    diglyme 11.89
    acrylic acid 6.88
    isopropyl myristate 0.28
    n-butyric acid 1.75
    acetyl acetate 0.77
    di(2-ethylhexyl) phthalate 0.37
    ethyl propionate 0.77
    nitromethane 14.13
    1,2-diethoxyethane 1.95
    benzonitrile 0.27
    trioctyl phosphate 0.34
    1-bromopropane 0.11
    gamma-valerolactone 20.14
    n-decanol 0.38
    triethyl phosphate 0.49
    4-methyl-2-pentanol 0.12
    propionitrile 0.51
    vinylene carbonate 2.45
    1,1,2-trichlorotrifluoroethane 14.11
    DMS 1.8
    cumene 0.03
    2-octanol 0.35
    2-hexanone 0.39
    octyl acetate 0.59
    limonene 0.09
    1,2-dimethoxyethane 8.05
    ethyl orthosilicate 0.44
    tributyl phosphate 0.27
    diacetone alcohol 2.29
    N,N-dimethylaniline 0.48
    acrylonitrile 1.3
    aniline 0.76
    1,3-propanediol 6.01
    bromobenzene 0.04
    dibromomethane 0.14
    1,1,2,2-tetrachloroethane 0.68
    2-methyl-cyclohexyl acetate 0.29
    tetrabutyl urea 0.8
    diisobutyl methanol 0.08
    2-phenylethanol 0.49
    styrene 0.08
    dioctyl adipate 0.64
    dimethyl sulfate 11.55
    ethyl butyrate 0.6
    methyl lactate 9.0
    butyl lactate 2.03
    diethyl carbonate 0.49
    propanediol butyl ether 6.62
    triethyl orthoformate 0.93
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 1.6
    morpholine 11.59
    tert-butylamine 0.21
    n-dodecanol 0.24
    dimethoxymethane 14.91
    ethylene carbonate 1.59
    cyrene 5.02
    2-ethoxyethyl acetate 2.88
    2-ethylhexyl acetate 0.24
    1,2,4-trichlorobenzene 0.16
    4-methylpyridine 1.37
    dibutyl ether 0.4
    2,6-dimethyl-4-heptanol 0.08
    DEF 3.79
    dimethyl isosorbide 4.71
    tetrachloroethylene 0.49
    eugenol 1.8
    triacetin 2.61
    span 80 3.59
    1,4-butanediol 1.74
    1,1-dichloroethane 0.14
    2-methyl-1-pentanol 0.14
    methyl formate 8.5
    2-methyl-1-butanol 0.33
    n-decane 0.03
    butyronitrile 0.27
    3,7-dimethyl-1-octanol 0.2
    1-chlorooctane 0.11
    1-chlorotetradecane 0.04
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 1.29
    tetrahydropyran 1.6
    tert-amyl methyl ether 0.54
    2,5,8-trioxanonane 7.25
    1-hexene 0.04
    2-isopropoxyethanol 3.48
    2,2,2-trifluoroethanol 5.79
    methyl butyrate 0.89

    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