Mulberrofuran S

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  • Identifiers

    CAS number
    125090-76-8

    Molecular formula
    C34H24O9

    SMILES
    C[C@@]12C=C3C(=C(OC4=CC(=CC(=C43)O)C5=CC6=C(O5)C=C(C=C6)O)C7=C(C=C(C=C7)O)O)[C@@H]([C@@H]1O)C8=C(O2)C=C(C=C8)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 50.98%
    Phenolic 46.81%
    Spicy 25.38%
    Burnt 24.44%
    Vanilla 22.23%
    Smoky 21.11%
    Sweet 20.62%
    Medicinal 19.6%
    Fruity 19.45%
    Savory 19.24%

     

    Flavor
    Bitter 97.56%
    Bland 20.93%
    Sweet-like 19.21%
    Odorless 18.75%
    Cedarleaf 18.75%
    Very strong 17.61%
    Parsley 17.57%
    Lovage 17.56%
    Indole 17.45%
    Nitrile 17.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    9.26 (weak base)

    Molecular weight
    576.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2495°C

    Flash point

    • 331.03 ˚C est.

  • Synonyms

    • Mulberrofuran S
    • R8BU9J2RPE
    • 125090-76-8
    • (1R,13S,21S)-3-(2,4-Bis(oxidanyl)phenyl)-13-methyl-7-(6-oxidanyl-1-benzofuran-2-yl)-4,14-dioxapentacyclo(11.7.1.02,11.05,10.015,20)henicosa-2,5,7,9,11,15,17,19-octaene-9,17,21-triol
    • 6,12-Methano-6H,12H-(1)benzopyrano(4,3-d)(1)benzoxocin-4,9,15-triol, 13-(2,4-dihydroxyphenyl)-2-(6-hydroxy-2-benzofuranyl)-6-methyl-, (6R,12S,15S)-
    • RefChem:160006
    • UNII-R8BU9J2RPE
    • CHEBI:191770
    • (1S,13R,21S)-3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzouran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17,21-triol
    • 125090-76-8

  • Applications

    Mulberrofuran S (CAS 125090-76-8) is a plant-derived compound primarily studied as a starting material for organic synthesis and for potential biological activity; in practical applications it is commonly evaluated as an antioxidant and stabilizing ingredient in cosmetics and personal care formulations. It is also investigated as a pharmaceutical lead or intermediate and may serve as a stabilizing/antioxidant additive in polymer systems and coatings, helping to improve material durability. Additionally, it is explored as an additive for coatings and inks to enhance formulation stability, and as an industrial manufacturing intermediate for specialty chemicals. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.93
    methanol 2.08
    isopropanol 0.39
    water 0.01
    ethyl acetate 0.52
    n-propanol 0.9
    acetone 1.2
    n-butanol 0.54
    acetonitrile 0.31
    DMF 16.66
    toluene 0.07
    isobutanol 0.33
    1,4-dioxane 3.94
    methyl acetate 1.01
    THF 8.58
    2-butanone 1.84
    n-pentanol 0.34
    sec-butanol 0.38
    n-hexane 0.0
    ethylene glycol 1.84
    NMP 8.07
    cyclohexane 0.0
    DMSO 15.45
    n-butyl acetate 0.33
    n-octanol 0.37
    chloroform 0.48
    n-propyl acetate 0.43
    acetic acid 4.87
    dichloromethane 0.35
    cyclohexanone 1.84
    propylene glycol 2.83
    isopropyl acetate 0.28
    DMAc 14.96
    2-ethoxyethanol 6.29
    isopentanol 0.26
    n-heptane 0.0
    ethyl formate 1.25
    1,2-dichloroethane 0.21
    n-hexanol 0.13
    2-methoxyethanol 16.95
    isobutyl acetate 0.18
    tetrachloromethane 0.03
    n-pentyl acetate 0.69
    transcutol 13.9
    n-heptanol 0.3
    ethylbenzene 0.03
    MIBK 0.27
    2-propoxyethanol 5.4
    tert-butanol 0.18
    MTBE 0.13
    2-butoxyethanol 4.11
    propionic acid 1.91
    o-xylene 0.03
    formic acid 5.37
    diethyl ether 0.2
    m-xylene 0.03
    p-xylene 0.03
    chlorobenzene 0.07
    dimethyl carbonate 1.41
    n-octane 0.0
    formamide 5.86
    cyclopentanone 4.19
    2-pentanone 0.78
    anisole 0.35
    cyclopentyl methyl ether 0.48
    gamma-butyrolactone 5.5
    1-methoxy-2-propanol 9.34
    pyridine 2.37
    3-pentanone 0.52
    furfural 6.35
    n-dodecane 0.0
    diethylene glycol 5.95
    diisopropyl ether 0.02
    tert-amyl alcohol 0.21
    acetylacetone 1.55
    n-hexadecane 0.01
    acetophenone 0.55
    methyl propionate 1.2
    isopentyl acetate 0.25
    trichloroethylene 1.04
    n-nonanol 0.44
    cyclohexanol 0.25
    benzyl alcohol 0.69
    2-ethylhexanol 0.07
    isooctanol 0.18
    dipropyl ether 0.23
    1,2-dichlorobenzene 0.06
    ethyl lactate 1.21
    propylene carbonate 1.28
    n-methylformamide 6.8
    2-pentanol 0.16
    n-pentane 0.0
    1-propoxy-2-propanol 3.0
    1-methoxy-2-propyl acetate 1.54
    2-(2-methoxypropoxy) propanol 4.11
    mesitylene 0.01
    ε-caprolactone 2.26
    p-cymene 0.02
    epichlorohydrin 5.47
    1,1,1-trichloroethane 0.07
    2-aminoethanol 2.63
    morpholine-4-carbaldehyde 16.64
    sulfolane 10.19
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.0
    n-hexyl acetate 0.81
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.46
    sec-butyl acetate 0.19
    tert-butyl acetate 0.27
    decalin 0.0
    glycerin 10.32
    diglyme 10.25
    acrylic acid 3.24
    isopropyl myristate 0.25
    n-butyric acid 1.65
    acetyl acetate 0.38
    di(2-ethylhexyl) phthalate 0.57
    ethyl propionate 0.41
    nitromethane 8.53
    1,2-diethoxyethane 1.38
    benzonitrile 0.31
    trioctyl phosphate 0.37
    1-bromopropane 0.06
    gamma-valerolactone 23.54
    n-decanol 0.26
    triethyl phosphate 0.22
    4-methyl-2-pentanol 0.07
    propionitrile 0.41
    vinylene carbonate 1.68
    1,1,2-trichlorotrifluoroethane 13.4
    DMS 0.75
    cumene 0.01
    2-octanol 0.17
    2-hexanone 0.5
    octyl acetate 0.5
    limonene 0.02
    1,2-dimethoxyethane 7.75
    ethyl orthosilicate 0.2
    tributyl phosphate 0.35
    diacetone alcohol 1.34
    N,N-dimethylaniline 0.18
    acrylonitrile 1.12
    aniline 0.32
    1,3-propanediol 4.25
    bromobenzene 0.05
    dibromomethane 0.1
    1,1,2,2-tetrachloroethane 0.8
    2-methyl-cyclohexyl acetate 0.24
    tetrabutyl urea 0.75
    diisobutyl methanol 0.04
    2-phenylethanol 0.39
    styrene 0.04
    dioctyl adipate 0.8
    dimethyl sulfate 2.68
    ethyl butyrate 0.36
    methyl lactate 4.03
    butyl lactate 1.65
    diethyl carbonate 0.23
    propanediol butyl ether 5.41
    triethyl orthoformate 0.5
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 1.04
    morpholine 5.74
    tert-butylamine 0.03
    n-dodecanol 0.16
    dimethoxymethane 6.84
    ethylene carbonate 1.06
    cyrene 3.86
    2-ethoxyethyl acetate 2.29
    2-ethylhexyl acetate 0.17
    1,2,4-trichlorobenzene 0.15
    4-methylpyridine 0.81
    dibutyl ether 0.27
    2,6-dimethyl-4-heptanol 0.04
    DEF 1.9
    dimethyl isosorbide 4.57
    tetrachloroethylene 0.39
    eugenol 1.81
    triacetin 1.88
    span 80 3.32
    1,4-butanediol 1.22
    1,1-dichloroethane 0.1
    2-methyl-1-pentanol 0.18
    methyl formate 4.79
    2-methyl-1-butanol 0.31
    n-decane 0.01
    butyronitrile 0.28
    3,7-dimethyl-1-octanol 0.17
    1-chlorooctane 0.05
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.54
    tetrahydropyran 0.86
    tert-amyl methyl ether 0.14
    2,5,8-trioxanonane 6.71
    1-hexene 0.01
    2-isopropoxyethanol 2.14
    2,2,2-trifluoroethanol 1.61
    methyl butyrate 0.72

    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