Silydianin

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  • Identifiers

    CAS number
    29782-68-1

    Molecular formula
    C25H22O10

    SMILES
    COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 70.65%
    Vanilla 29.07%
    Spicy 28.28%
    Phenolic 25.53%
    Sweet 25.13%
    Burnt 20.1%
    Savory 19.9%
    Milky 19.44%
    Bitter 18.14%
    Balsamic 17.62%

     

    Flavor
    Bitter 94.27%
    Bland 26.6%
    Sweet-like 21.7%
    Odorless 21.05%
    Cedarleaf 19.66%
    Lovage 18.78%
    Parsley 18.14%
    Nitrile 17.75%
    Ripe apricot 17.35%
    Red fruit 17.11%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    8.26 (weak base)

    Molecular weight
    482.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2808°C

    Flash point

    • 258.73 ˚C est.

  • Synonyms

    • Silydianin
    • Silidianin
    • 29782-68-1
    • Silidianine
    • Silidianina
    • Silidianinum
    • 7P89L7W179
    • DTXSID70858696
    • (1R,3R,6R,7R,10R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
    • (1R,3R,6R,7R,10R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-((2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-4-oxatricyclo(4.3.1.03,7)dec-8-en-2-one
    • RefChem:183011
    • DTXCID20809436
    • (+)-2,3 alpha,3a alpha,7a-tetrahydro-7aalpha-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-(3alpha,5,7-trihydroxy-4-oxo-2beta-chromanyl)-3,6-methanobenzofuran-7(6alphaH)-one
    • 249-848-5
    • Silidianin [INN]
    • (1S,3S,6R,7S,10R)-3-Hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
    • (3R,3aR,6R,7aR,8R)-7a-Hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-((2R,3R)-3,5,7-trihydroxy-4-oxochroman-2-yl)-3,3a,6,7a-tetrahydro-3,6-methanobenzofuran-7(2H)-one
    • Silidianine [INN-French]
    • Silidianinum [INN-Latin]
    • Silidianina [INN-Spanish]
    • UNII-7P89L7W179
    • EINECS 249-848-5
    • MFCD09970974
    • Silydianin (Standard)
    • SILIDIANIN [MART.]
    • SILYDIANIN [USP-RS]
    • Silydianin, analytical standard
    • orb1303618
    • CHEMBL2397733
    • SCHEMBL29401704
    • HY-N0646R
    • CYGIJEJDYJOUAN-JSGXPVSSSA-N
    • HY-N0646
    • MSK158718
    • AKOS030573534
    • EBC-616262
    • FS42773
    • AC-34761
    • AS-56229
    • CS-0009672
    • 782S681
    • BRD-K52002287-001-01-0
    • Q27268678
    • SILIDIANIN (CONSTITUENT OF MILK THISTLE) [DSC]
    • Silydianin, United States Pharmacopeia (USP) Reference Standard
    • (+)-2,3.ALPHA.,3A.ALPHA.A,7A-TETRAHYDRO-7A.ALPHA.-HYDROXY-8-(4-HYDROXY-3-METHOXYPHENYL)-4-(3.ALPHA.,5,7-TRIHYDROXY-4-OXO-2.BETA.-CHROMANYL)-3,6-METHANOBENZOFURAN-7(6.ALPHA.H)-ONE
    • (+)-2,3alpha,3aalpha,7a-Tetrahydro-7aalpha-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-(3alpha,5,7-trihydroxy-4-oxo-2beta-chromanyl)-3,6-methanobenzofuran-7(6alphaH)-one
    • (1R,3R,6R,7R,10R)-3-hydroxy-10-(4-hydroxy-3-methoxy-phenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-chroman-2-yl]-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
    • (1R,3R,6R,7R,10R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-4-oxatricyclo[4.3.1.0,3,7]dec-8-en-2-one
    • (3R,3aR,6R,7aR,8R)-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-((2R,3R)-3,5,7-trihydroxy-4-oxochroman-2-yl)-2,3,3a,7a-tetrahydro-3,6-methanobenzofuran-7(6H)-one
    • (3R,3aR,6R,7aR,8R)-7a-Hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,3a,7a-tetrahydro-3,6-methano-1-benzofuran-7(6H)-one
    • 29782-68-1

  • Applications

    Silydianin (CAS 29782-68-1) is a flavonolignan component of silymarin, derived from milk thistle (Silybum marianum). In industry, its applications are typically encountered through silymarin extracts used in pharmaceutical products and nutraceuticals, where it is regarded as a natural antioxidant and contributes to extract standardization. It is also evaluated for cosmetic and personal care formulations as a natural antioxidant ingredient; there is potential for it to act as an antioxidant stabilizer in polymer and coating systems to mitigate oxidation; and it may be explored for other formulation applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.76
    methanol 25.44
    isopropanol 4.54
    water 0.03
    ethyl acetate 5.36
    n-propanol 8.49
    acetone 21.64
    n-butanol 5.08
    acetonitrile 4.59
    DMF 91.43
    toluene 0.51
    isobutanol 2.61
    1,4-dioxane 28.71
    methyl acetate 6.5
    THF 57.9
    2-butanone 14.22
    n-pentanol 1.78
    sec-butanol 2.5
    n-hexane 0.02
    ethylene glycol 13.76
    NMP 37.6
    cyclohexane 0.04
    DMSO 153.39
    n-butyl acetate 1.52
    n-octanol 1.6
    chloroform 1.89
    n-propyl acetate 2.04
    acetic acid 34.87
    dichloromethane 2.23
    cyclohexanone 15.65
    propylene glycol 10.29
    isopropyl acetate 2.71
    DMAc 59.88
    2-ethoxyethanol 33.01
    isopentanol 2.21
    n-heptane 0.03
    ethyl formate 8.02
    1,2-dichloroethane 2.16
    n-hexanol 1.05
    2-methoxyethanol 108.04
    isobutyl acetate 0.67
    tetrachloromethane 0.21
    n-pentyl acetate 2.43
    transcutol 21.94
    n-heptanol 1.66
    ethylbenzene 0.17
    MIBK 2.74
    2-propoxyethanol 22.07
    tert-butanol 2.22
    MTBE 1.01
    2-butoxyethanol 11.06
    propionic acid 6.92
    o-xylene 0.29
    formic acid 37.23
    diethyl ether 3.11
    m-xylene 0.26
    p-xylene 0.18
    chlorobenzene 0.38
    dimethyl carbonate 8.38
    n-octane 0.03
    formamide 44.62
    cyclopentanone 30.19
    2-pentanone 9.05
    anisole 1.29
    cyclopentyl methyl ether 4.02
    gamma-butyrolactone 29.77
    1-methoxy-2-propanol 47.59
    pyridine 9.8
    3-pentanone 4.87
    furfural 22.05
    n-dodecane 0.03
    diethylene glycol 30.16
    diisopropyl ether 0.28
    tert-amyl alcohol 1.44
    acetylacetone 16.58
    n-hexadecane 0.04
    acetophenone 1.89
    methyl propionate 8.37
    isopentyl acetate 1.15
    trichloroethylene 4.66
    n-nonanol 1.79
    cyclohexanol 1.85
    benzyl alcohol 2.16
    2-ethylhexanol 0.54
    isooctanol 1.03
    dipropyl ether 1.51
    1,2-dichlorobenzene 0.32
    ethyl lactate 3.85
    propylene carbonate 5.5
    n-methylformamide 44.74
    2-pentanol 1.41
    n-pentane 0.03
    1-propoxy-2-propanol 9.41
    1-methoxy-2-propyl acetate 6.18
    2-(2-methoxypropoxy) propanol 7.71
    mesitylene 0.13
    ε-caprolactone 11.44
    p-cymene 0.14
    epichlorohydrin 29.45
    1,1,1-trichloroethane 0.56
    2-aminoethanol 16.75
    morpholine-4-carbaldehyde 57.95
    sulfolane 43.36
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 7.02
    n-hexyl acetate 2.8
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 12.73
    sec-butyl acetate 0.92
    tert-butyl acetate 2.32
    decalin 0.02
    glycerin 38.86
    diglyme 23.8
    acrylic acid 10.02
    isopropyl myristate 0.93
    n-butyric acid 9.35
    acetyl acetate 3.63
    di(2-ethylhexyl) phthalate 1.28
    ethyl propionate 2.26
    nitromethane 66.16
    1,2-diethoxyethane 4.62
    benzonitrile 1.35
    trioctyl phosphate 1.2
    1-bromopropane 0.62
    gamma-valerolactone 89.82
    n-decanol 1.12
    triethyl phosphate 0.95
    4-methyl-2-pentanol 0.64
    propionitrile 3.98
    vinylene carbonate 6.66
    1,1,2-trichlorotrifluoroethane 31.4
    DMS 2.98
    cumene 0.09
    2-octanol 0.9
    2-hexanone 2.8
    octyl acetate 1.67
    limonene 0.23
    1,2-dimethoxyethane 35.53
    ethyl orthosilicate 0.83
    tributyl phosphate 1.09
    diacetone alcohol 9.1
    N,N-dimethylaniline 0.8
    acrylonitrile 7.47
    aniline 1.72
    1,3-propanediol 29.29
    bromobenzene 0.23
    dibromomethane 0.85
    1,1,2,2-tetrachloroethane 3.21
    2-methyl-cyclohexyl acetate 1.04
    tetrabutyl urea 2.34
    diisobutyl methanol 0.35
    2-phenylethanol 1.61
    styrene 0.19
    dioctyl adipate 1.95
    dimethyl sulfate 14.16
    ethyl butyrate 1.7
    methyl lactate 15.42
    butyl lactate 3.69
    diethyl carbonate 0.97
    propanediol butyl ether 10.04
    triethyl orthoformate 1.67
    p-tert-butyltoluene 0.13
    methyl 4-tert-butylbenzoate 3.03
    morpholine 37.28
    tert-butylamine 0.46
    n-dodecanol 0.68
    dimethoxymethane 57.34
    ethylene carbonate 5.55
    cyrene 10.32
    2-ethoxyethyl acetate 6.08
    2-ethylhexyl acetate 0.75
    1,2,4-trichlorobenzene 0.58
    4-methylpyridine 4.07
    dibutyl ether 1.08
    2,6-dimethyl-4-heptanol 0.35
    DEF 12.58
    dimethyl isosorbide 10.21
    tetrachloroethylene 2.27
    eugenol 3.99
    triacetin 4.56
    span 80 6.57
    1,4-butanediol 5.83
    1,1-dichloroethane 0.94
    2-methyl-1-pentanol 0.89
    methyl formate 32.97
    2-methyl-1-butanol 2.02
    n-decane 0.06
    butyronitrile 2.95
    3,7-dimethyl-1-octanol 0.79
    1-chlorooctane 0.34
    1-chlorotetradecane 0.12
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 3.97
    tetrahydropyran 8.11
    tert-amyl methyl ether 0.95
    2,5,8-trioxanonane 15.81
    1-hexene 0.1
    2-isopropoxyethanol 9.77
    2,2,2-trifluoroethanol 9.77
    methyl butyrate 3.51

    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