Mulberrofuran U

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  • Identifiers

    CAS number
    152551-91-2

    Molecular formula
    C39H36O9

    SMILES
    CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C(=C(C=C6)O)CC=C(C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 46.35%
    Phenolic 46.06%
    Spicy 33.58%
    Fruity 24.69%
    Burnt 23.56%
    Smoky 23.23%
    Balsamic 22.28%
    Medicinal 22.23%
    Bitter 20.9%
    Animal 20.4%

     

    Flavor
    Bitter 96.79%
    Odorless 24.46%
    Bland 21.41%
    Cedarleaf 20.32%
    Sweet-like 19.49%
    Lovage 19.02%
    Nitrile 18.98%
    Parsley 18.64%
    Very strong 18.58%
    Indole 18.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.9

    pKa est.
    10.69 (weak base)

    Molecular weight
    648.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3445°C

    Flash point

    • 309.72 ˚C est.

  • Synonyms

    • Mulberrofuran U
    • 152551-91-2
    • RefChem:160007
    • ((1S,2R,6R)-2-(2,6-dihydroxy-4-(6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl)-(2,4-dihydroxyphenyl)methanone
    • SCHEMBL30135396
    • DTXSID00934538
    • (1R-(1alpha,2alpha,6beta))-(2-(2,6-Dihydroxy-4-(6-hydroxy-7-(3-methyl-2-butenyl)-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)methanone
    • (2-(2,6-Dihydroxy-4-(6-hydroxy-7-(3-methyl-2-butenyl)-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)methanone (1R-(1alpha,2alpha,6beta))-
    • (2,4-Dihydroxyphenyl){(2~1~R,2~2~S,2~3~R)-1~2~,1~6~,3~2~,3~4~-tetrahydroxy-1~4~-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2~5~-methyl-2~1~,2~2~,2~3~,2~4~-tetrahydro[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~2~-yl}methanone
    • (2,4-Dihydroxyphenyl){1~2~,1~6~,3~2~,3~4~-tetrahydroxy-1~4~-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2~5~-methyl-2~1~,2~2~,2~3~,2~4~-tetrahydro[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~2~-yl}methanone
    • Methanone, (2-(2,6-dihydroxy-4-(6-hydroxy-7-(3-methyl-2-butenyl)-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)-, (1R-(1alpha,2alpha,6beta))-
    • 152551-91-2

  • Applications

    Mulberrofuran U (CAS 152551-91-2) is a natural product-type furan lignan that is primarily considered as an intermediate or building block in organic synthesis for pharmaceutical and agrochemical research. It is also evaluated for potential biological activity and antioxidant properties that may inform cosmetic and personal care formulations. In coatings and inks and in polymer science, the compound can serve as a specialty additive or precursor for functional materials, contributing to UV and thermal stability in niche applications. As a scaffold for structure–activity investigations, Mulberrofuran U supports the development of new derivatives in pharmaceutical and materials research. Additionally, it is used as a research tool in natural product chemistry to explore structure–activity relationships and synthetic transformations. Overall, its use is typically at the research and development stage, with applications subject to formulation constraints and regulatory oversight.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.68
    methanol 2.17
    isopropanol 0.24
    water 0.0
    ethyl acetate 0.3
    n-propanol 0.61
    acetone 1.12
    n-butanol 0.3
    acetonitrile 0.2
    DMF 10.73
    toluene 0.07
    isobutanol 0.22
    1,4-dioxane 3.22
    methyl acetate 0.65
    THF 8.78
    2-butanone 1.28
    n-pentanol 0.27
    sec-butanol 0.28
    n-hexane 0.0
    ethylene glycol 0.88
    NMP 7.48
    cyclohexane 0.0
    DMSO 9.03
    n-butyl acetate 0.2
    n-octanol 0.24
    chloroform 0.56
    n-propyl acetate 0.26
    acetic acid 2.98
    dichloromethane 0.45
    cyclohexanone 1.11
    propylene glycol 2.24
    isopropyl acetate 0.17
    DMAc 10.3
    2-ethoxyethanol 4.06
    isopentanol 0.15
    n-heptane 0.0
    ethyl formate 0.52
    1,2-dichloroethane 0.23
    n-hexanol 0.12
    2-methoxyethanol 10.02
    isobutyl acetate 0.13
    tetrachloromethane 0.02
    n-pentyl acetate 0.45
    transcutol 14.06
    n-heptanol 0.2
    ethylbenzene 0.04
    MIBK 0.21
    2-propoxyethanol 3.98
    tert-butanol 0.16
    MTBE 0.17
    2-butoxyethanol 2.87
    propionic acid 0.98
    o-xylene 0.03
    formic acid 3.0
    diethyl ether 0.23
    m-xylene 0.03
    p-xylene 0.04
    chlorobenzene 0.08
    dimethyl carbonate 0.79
    n-octane 0.0
    formamide 2.9
    cyclopentanone 3.19
    2-pentanone 0.53
    anisole 0.36
    cyclopentyl methyl ether 0.45
    gamma-butyrolactone 3.95
    1-methoxy-2-propanol 6.02
    pyridine 1.78
    3-pentanone 0.4
    furfural 4.4
    n-dodecane 0.0
    diethylene glycol 3.64
    diisopropyl ether 0.02
    tert-amyl alcohol 0.22
    acetylacetone 1.18
    n-hexadecane 0.0
    acetophenone 0.44
    methyl propionate 0.69
    isopentyl acetate 0.16
    trichloroethylene 0.97
    n-nonanol 0.27
    cyclohexanol 0.14
    benzyl alcohol 0.48
    2-ethylhexanol 0.06
    isooctanol 0.13
    dipropyl ether 0.22
    1,2-dichlorobenzene 0.07
    ethyl lactate 0.6
    propylene carbonate 0.74
    n-methylformamide 3.97
    2-pentanol 0.12
    n-pentane 0.0
    1-propoxy-2-propanol 2.2
    1-methoxy-2-propyl acetate 1.01
    2-(2-methoxypropoxy) propanol 3.3
    mesitylene 0.01
    ε-caprolactone 1.19
    p-cymene 0.02
    epichlorohydrin 4.96
    1,1,1-trichloroethane 0.07
    2-aminoethanol 1.56
    morpholine-4-carbaldehyde 11.87
    sulfolane 7.47
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.94
    n-hexyl acetate 0.55
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.09
    sec-butyl acetate 0.14
    tert-butyl acetate 0.25
    decalin 0.0
    glycerin 6.74
    diglyme 8.73
    acrylic acid 1.69
    isopropyl myristate 0.16
    n-butyric acid 0.65
    acetyl acetate 0.19
    di(2-ethylhexyl) phthalate 0.37
    ethyl propionate 0.26
    nitromethane 5.17
    1,2-diethoxyethane 1.3
    benzonitrile 0.2
    trioctyl phosphate 0.21
    1-bromopropane 0.08
    gamma-valerolactone 15.08
    n-decanol 0.16
    triethyl phosphate 0.13
    4-methyl-2-pentanol 0.05
    propionitrile 0.22
    vinylene carbonate 0.87
    1,1,2-trichlorotrifluoroethane 9.62
    DMS 0.53
    cumene 0.02
    2-octanol 0.12
    2-hexanone 0.41
    octyl acetate 0.31
    limonene 0.02
    1,2-dimethoxyethane 5.03
    ethyl orthosilicate 0.13
    tributyl phosphate 0.2
    diacetone alcohol 1.11
    N,N-dimethylaniline 0.21
    acrylonitrile 0.57
    aniline 0.21
    1,3-propanediol 1.75
    bromobenzene 0.05
    dibromomethane 0.15
    1,1,2,2-tetrachloroethane 0.82
    2-methyl-cyclohexyl acetate 0.17
    tetrabutyl urea 0.45
    diisobutyl methanol 0.03
    2-phenylethanol 0.29
    styrene 0.05
    dioctyl adipate 0.45
    dimethyl sulfate 1.66
    ethyl butyrate 0.21
    methyl lactate 2.09
    butyl lactate 1.01
    diethyl carbonate 0.12
    propanediol butyl ether 4.45
    triethyl orthoformate 0.31
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.86
    morpholine 4.56
    tert-butylamine 0.04
    n-dodecanol 0.09
    dimethoxymethane 4.95
    ethylene carbonate 0.49
    cyrene 3.62
    2-ethoxyethyl acetate 1.57
    2-ethylhexyl acetate 0.12
    1,2,4-trichlorobenzene 0.15
    4-methylpyridine 0.59
    dibutyl ether 0.23
    2,6-dimethyl-4-heptanol 0.03
    DEF 1.12
    dimethyl isosorbide 4.34
    tetrachloroethylene 0.36
    eugenol 1.31
    triacetin 1.24
    span 80 2.67
    1,4-butanediol 0.59
    1,1-dichloroethane 0.11
    2-methyl-1-pentanol 0.16
    methyl formate 2.89
    2-methyl-1-butanol 0.2
    n-decane 0.01
    butyronitrile 0.16
    3,7-dimethyl-1-octanol 0.12
    1-chlorooctane 0.04
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.36
    tetrahydropyran 0.78
    tert-amyl methyl ether 0.18
    2,5,8-trioxanonane 5.79
    1-hexene 0.03
    2-isopropoxyethanol 1.47
    2,2,2-trifluoroethanol 0.7
    methyl butyrate 0.41

    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