3,6-Methanobenzofuran-7(6H)-one, 4-(3,4-dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-, (3R-(3alpha,3abeta,4(S*),6alpha,7abeta,8R*))-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    70815-31-5

    Molecular formula
    C25H22O9

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 64.67%
    Spicy 31.8%
    Vanilla 30.9%
    Sweet 27.68%
    Phenolic 26.46%
    Milky 19.32%
    Savory 19.24%
    Balsamic 19.0%
    Burnt 18.6%
    Creamy 17.86%

     

    Flavor
    Bitter 95.39%
    Bland 24.88%
    Sweet-like 20.73%
    Cedarleaf 19.68%
    Odorless 18.86%
    Lovage 18.83%
    Parsley 18.08%
    Nitrile 17.53%
    Ripe apricot 17.31%
    Red fruit 17.02%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    8.79 (weak base)

    Molecular weight
    466.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2396°C

    Flash point

    • 255.57 ˚C est.

  • Synonyms

    • 3,6-Methanobenzofuran-7(6H)-one, 4-(3,4-dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-, (3R-(3alpha,3abeta,4(S*),6alpha,7abeta,8R*))-
    • RefChem:1066100
    • (+)-Silymonin
    • 70815-31-5
    • (1R,3R,6R,7R,10R)-8-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
    • DTXSID40858704
    • CHEBI:172698
    • FS65328
    • (3R,3aR,6R,7aR,8R)-4-[(2S)-5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-2,3,3a,7a-tetrahydro-3,6-methano-1-benzofuran-7(6H)-one
    • 70815-31-5

  • Applications

    3,6-Methanobenzofuran-7(6H)-one, 4-(3,4-dihydro-5,7-dihydroxy-4-oxo-2H-1-benzopyran-2-yl)-2,3,3a,7a-tetrahydro-7a-hydroxy-8-(4-hydroxy-3-methoxyphenyl)-, (3R-(3alpha,3abeta,4(S*),6alpha,7abeta,8R*))-, CAS 70815-31-5 may be used as a synthetic intermediate in pharmaceutical development, providing a polycyclic, phenolic lactone scaffold that can be elaborated into more complex bioactive compounds. It may also be evaluated as a building block for polyphenolic derivatives with potential pharmaceutical activity and as a scaffold for medicinal chemistry optimization. In cosmetics and personal care, it may be explored as a structural motif for antioxidants or stabilizers in formulations; in coatings, inks and polymers, it could serve as a functional aromatic intermediate for crosslinking or pigmentation. In agricultural and cleaning formulations, the compound may be studied as a lead scaffold for agrochemical research or as an additive in specialized cleaners, subject to formulation limits and regulatory requirements. In industrial manufacturing, it may appear as a specialty intermediate for synthesis of more complex molecules, with potential uses in research and development projects.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.28
    methanol 8.18
    isopropanol 2.28
    water 0.01
    ethyl acetate 5.31
    n-propanol 3.98
    acetone 19.15
    n-butanol 2.96
    acetonitrile 4.58
    DMF 74.16
    toluene 0.54
    isobutanol 1.68
    1,4-dioxane 25.59
    methyl acetate 6.38
    THF 49.44
    2-butanone 13.98
    n-pentanol 1.24
    sec-butanol 1.47
    n-hexane 0.01
    ethylene glycol 4.63
    NMP 34.28
    cyclohexane 0.03
    DMSO 126.41
    n-butyl acetate 2.0
    n-octanol 1.18
    chloroform 3.58
    n-propyl acetate 2.47
    acetic acid 22.34
    dichloromethane 3.33
    cyclohexanone 17.01
    propylene glycol 4.07
    isopropyl acetate 2.96
    DMAc 59.62
    2-ethoxyethanol 21.39
    isopentanol 1.72
    n-heptane 0.02
    ethyl formate 6.77
    1,2-dichloroethane 2.79
    n-hexanol 0.71
    2-methoxyethanol 62.8
    isobutyl acetate 1.07
    tetrachloromethane 0.24
    n-pentyl acetate 2.53
    transcutol 22.31
    n-heptanol 1.11
    ethylbenzene 0.19
    MIBK 3.2
    2-propoxyethanol 18.82
    tert-butanol 1.81
    MTBE 0.93
    2-butoxyethanol 9.32
    propionic acid 5.28
    o-xylene 0.31
    formic acid 16.06
    diethyl ether 2.03
    m-xylene 0.3
    p-xylene 0.23
    chlorobenzene 0.61
    dimethyl carbonate 8.18
    n-octane 0.02
    formamide 23.71
    cyclopentanone 30.95
    2-pentanone 8.74
    anisole 1.63
    cyclopentyl methyl ether 3.56
    gamma-butyrolactone 30.74
    1-methoxy-2-propanol 31.97
    pyridine 9.76
    3-pentanone 5.25
    furfural 23.5
    n-dodecane 0.03
    diethylene glycol 22.81
    diisopropyl ether 0.28
    tert-amyl alcohol 1.13
    acetylacetone 17.82
    n-hexadecane 0.03
    acetophenone 2.5
    methyl propionate 7.95
    isopentyl acetate 1.69
    trichloroethylene 7.88
    n-nonanol 1.39
    cyclohexanol 1.48
    benzyl alcohol 2.12
    2-ethylhexanol 0.51
    isooctanol 0.87
    dipropyl ether 1.41
    1,2-dichlorobenzene 0.58
    ethyl lactate 3.87
    propylene carbonate 5.93
    n-methylformamide 30.84
    2-pentanol 0.99
    n-pentane 0.02
    1-propoxy-2-propanol 9.27
    1-methoxy-2-propyl acetate 7.28
    2-(2-methoxypropoxy) propanol 8.63
    mesitylene 0.16
    ε-caprolactone 11.97
    p-cymene 0.18
    epichlorohydrin 34.55
    1,1,1-trichloroethane 0.98
    2-aminoethanol 6.41
    morpholine-4-carbaldehyde 52.02
    sulfolane 46.16
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 6.01
    n-hexyl acetate 2.92
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 12.33
    sec-butyl acetate 1.21
    tert-butyl acetate 2.87
    decalin 0.02
    glycerin 18.93
    diglyme 26.74
    acrylic acid 8.06
    isopropyl myristate 1.07
    n-butyric acid 7.74
    acetyl acetate 4.46
    di(2-ethylhexyl) phthalate 1.62
    ethyl propionate 2.91
    nitromethane 65.45
    1,2-diethoxyethane 4.89
    benzonitrile 1.91
    trioctyl phosphate 1.32
    1-bromopropane 0.74
    gamma-valerolactone 86.96
    n-decanol 0.91
    triethyl phosphate 1.34
    4-methyl-2-pentanol 0.6
    propionitrile 4.35
    vinylene carbonate 7.59
    1,1,2-trichlorotrifluoroethane 31.29
    DMS 3.58
    cumene 0.11
    2-octanol 0.63
    2-hexanone 3.19
    octyl acetate 1.72
    limonene 0.27
    1,2-dimethoxyethane 32.92
    ethyl orthosilicate 1.16
    tributyl phosphate 1.33
    diacetone alcohol 9.1
    N,N-dimethylaniline 0.9
    acrylonitrile 9.04
    aniline 1.67
    1,3-propanediol 14.18
    bromobenzene 0.42
    dibromomethane 1.22
    1,1,2,2-tetrachloroethane 5.2
    2-methyl-cyclohexyl acetate 1.44
    tetrabutyl urea 2.75
    diisobutyl methanol 0.41
    2-phenylethanol 1.8
    styrene 0.22
    dioctyl adipate 2.35
    dimethyl sulfate 15.9
    ethyl butyrate 2.24
    methyl lactate 11.71
    butyl lactate 3.73
    diethyl carbonate 1.35
    propanediol butyl ether 7.6
    triethyl orthoformate 2.15
    p-tert-butyltoluene 0.17
    methyl 4-tert-butylbenzoate 3.66
    morpholine 28.37
    tert-butylamine 0.37
    n-dodecanol 0.59
    dimethoxymethane 43.78
    ethylene carbonate 6.35
    cyrene 10.77
    2-ethoxyethyl acetate 6.32
    2-ethylhexyl acetate 1.13
    1,2,4-trichlorobenzene 1.08
    4-methylpyridine 4.9
    dibutyl ether 1.1
    2,6-dimethyl-4-heptanol 0.41
    DEF 11.53
    dimethyl isosorbide 13.02
    tetrachloroethylene 2.93
    eugenol 4.62
    triacetin 5.46
    span 80 6.15
    1,4-butanediol 3.07
    1,1-dichloroethane 1.3
    2-methyl-1-pentanol 0.82
    methyl formate 23.99
    2-methyl-1-butanol 1.46
    n-decane 0.05
    butyronitrile 3.18
    3,7-dimethyl-1-octanol 0.88
    1-chlorooctane 0.31
    1-chlorotetradecane 0.12
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 2.65
    tetrahydropyran 6.54
    tert-amyl methyl ether 0.87
    2,5,8-trioxanonane 18.3
    1-hexene 0.08
    2-isopropoxyethanol 7.52
    2,2,2-trifluoroethanol 7.39
    methyl butyrate 4.39

    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