Semilicoisoflavone B

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  • Identifiers

    CAS number
    129280-33-7

    Molecular formula
    C20H16O6

    SMILES
    CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 49.49%
    Odorless 41.77%
    Burnt 28.34%
    Spicy 27.99%
    Fruity 27.9%
    Dry 21.78%
    Smoky 21.53%
    Animal 20.78%
    Woody 20.65%
    Medicinal 20.06%

     

    Flavor
    Bitter 95.89%
    Cedarleaf 20.06%
    Parsley 19.52%
    Lovage 19.24%
    Sweet-like 19.18%
    Odorless 19.06%
    Very strong 18.83%
    Ripe apricot 18.81%
    Indole 18.74%
    Bland 18.68%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    9.63 (weak base)

    Molecular weight
    352.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    989°C

    Melting point expt.

    • 131 - 134 °C

    Flash point

    • 259.09 ˚C est.

  • Synonyms

    • Semilicoisoflavone B
    • 129280-33-7
    • T9TP371NFX
    • 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one
    • CHEBI:69093
    • DTXSID60156133
    • 5,7,8'-Trihydroxy-2',2'-dimethyl-2'H-(3,6')bi(1-benzopyranyl)-4-one
    • 5,7,8'-Trihydroxy-2',2'-dimethyl-2'H-[3,6']bi[1-benzopyranyl]-4-one
    • RefChem:48626
    • DTXCID9078624
    • 4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-3-(8-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-YL)-
    • SemilicoisoflavoneB
    • 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-chromen-6-yl)chromen-4-one
    • UNII-T9TP371NFX
    • MFCD28100710
    • 4H-1-Benzopyran-4-one,5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-
    • MLS000697602
    • SCHEMBL755145
    • orb1684224
    • CHEMBL1864439
    • SCHEMBL30266714
    • HMS2269L18
    • EFA28033
    • HY-N1280
    • LMPK12050248
    • AKOS032949073
    • NCGC00247522-01
    • MS-25458
    • SMR000470941
    • CS-0016684
    • Q27137434
    • 5,7,8'-Trihydroxy-2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one
    • 5,7,8'-Trihydroxy-2',2'-dimethyl-2'H,4H-[3,6'-bi-1-benzopyran]-4-one
    • 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one
    • 5,7-Dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one, 9CI
    • 129280-33-7

  • Applications

    Semilicoisoflavone B (CAS 129280-33-7) is an isoflavone that is viewed as a potential intermediate and/or building block in pharmaceutical synthesis, commonly evaluated as an antioxidant and stabilizing additive for cosmetic and personal care formulations; in the plastics, polymers and coatings industries, it may act as an antioxidant and stabilizer to improve oxidative stability and light resistance of resins and inks; it is also studied as a structural scaffold for pharmaceutical development and other organic synthesis applications; depending on source material and purification, it may be used as an industrial processing additive, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.09
    methanol 3.33
    isopropanol 2.76
    water 0.0
    ethyl acetate 2.69
    n-propanol 3.4
    acetone 15.47
    n-butanol 2.86
    acetonitrile 4.34
    DMF 83.51
    toluene 0.29
    isobutanol 2.8
    1,4-dioxane 8.78
    methyl acetate 5.52
    THF 67.55
    2-butanone 16.28
    n-pentanol 3.17
    sec-butanol 3.13
    n-hexane 0.02
    ethylene glycol 3.08
    NMP 38.96
    cyclohexane 0.01
    DMSO 343.57
    n-butyl acetate 4.12
    n-octanol 2.65
    chloroform 0.64
    n-propyl acetate 4.64
    acetic acid 6.95
    dichloromethane 0.76
    cyclohexanone 14.0
    propylene glycol 5.78
    isopropyl acetate 2.44
    DMAc 79.48
    2-ethoxyethanol 20.57
    isopentanol 3.05
    n-heptane 0.04
    ethyl formate 4.04
    1,2-dichloroethane 1.21
    n-hexanol 1.84
    2-methoxyethanol 40.08
    isobutyl acetate 3.32
    tetrachloromethane 0.06
    n-pentyl acetate 4.09
    transcutol 45.84
    n-heptanol 2.24
    ethylbenzene 0.24
    MIBK 4.88
    2-propoxyethanol 26.01
    tert-butanol 3.75
    MTBE 1.63
    2-butoxyethanol 11.91
    propionic acid 4.31
    o-xylene 0.25
    formic acid 3.79
    diethyl ether 1.06
    m-xylene 0.28
    p-xylene 0.43
    chlorobenzene 0.38
    dimethyl carbonate 3.87
    n-octane 0.03
    formamide 8.71
    cyclopentanone 39.89
    2-pentanone 8.36
    anisole 1.95
    cyclopentyl methyl ether 4.25
    gamma-butyrolactone 31.16
    1-methoxy-2-propanol 32.25
    pyridine 5.8
    3-pentanone 4.26
    furfural 18.21
    n-dodecane 0.06
    diethylene glycol 27.65
    diisopropyl ether 0.31
    tert-amyl alcohol 3.08
    acetylacetone 12.31
    n-hexadecane 0.07
    acetophenone 3.94
    methyl propionate 5.66
    isopentyl acetate 4.7
    trichloroethylene 2.83
    n-nonanol 2.84
    cyclohexanol 1.99
    benzyl alcohol 3.27
    2-ethylhexanol 1.61
    isooctanol 2.3
    dipropyl ether 1.88
    1,2-dichlorobenzene 0.42
    ethyl lactate 6.42
    propylene carbonate 6.3
    n-methylformamide 19.55
    2-pentanol 1.57
    n-pentane 0.01
    1-propoxy-2-propanol 16.7
    1-methoxy-2-propyl acetate 10.11
    2-(2-methoxypropoxy) propanol 16.93
    mesitylene 0.17
    ε-caprolactone 10.07
    p-cymene 0.45
    epichlorohydrin 33.37
    1,1,1-trichloroethane 0.56
    2-aminoethanol 5.25
    morpholine-4-carbaldehyde 37.9
    sulfolane 76.66
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 9.01
    n-hexyl acetate 5.53
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 20.2
    sec-butyl acetate 2.44
    tert-butyl acetate 3.37
    decalin 0.03
    glycerin 15.58
    diglyme 34.79
    acrylic acid 5.24
    isopropyl myristate 2.59
    n-butyric acid 5.37
    acetyl acetate 1.62
    di(2-ethylhexyl) phthalate 3.76
    ethyl propionate 3.34
    nitromethane 28.91
    1,2-diethoxyethane 8.01
    benzonitrile 2.94
    trioctyl phosphate 3.03
    1-bromopropane 0.53
    gamma-valerolactone 56.03
    n-decanol 2.12
    triethyl phosphate 2.51
    4-methyl-2-pentanol 1.26
    propionitrile 4.26
    vinylene carbonate 5.05
    1,1,2-trichlorotrifluoroethane 21.95
    DMS 4.99
    cumene 0.23
    2-octanol 1.64
    2-hexanone 8.19
    octyl acetate 3.6
    limonene 0.59
    1,2-dimethoxyethane 36.07
    ethyl orthosilicate 2.18
    tributyl phosphate 3.53
    diacetone alcohol 13.03
    N,N-dimethylaniline 1.61
    acrylonitrile 8.67
    aniline 1.39
    1,3-propanediol 9.28
    bromobenzene 0.25
    dibromomethane 0.35
    1,1,2,2-tetrachloroethane 2.64
    2-methyl-cyclohexyl acetate 3.66
    tetrabutyl urea 6.71
    diisobutyl methanol 1.19
    2-phenylethanol 3.43
    styrene 0.24
    dioctyl adipate 5.12
    dimethyl sulfate 11.6
    ethyl butyrate 3.34
    methyl lactate 11.19
    butyl lactate 7.6
    diethyl carbonate 2.09
    propanediol butyl ether 12.85
    triethyl orthoformate 3.3
    p-tert-butyltoluene 0.4
    methyl 4-tert-butylbenzoate 6.87
    morpholine 17.46
    tert-butylamine 0.77
    n-dodecanol 1.53
    dimethoxymethane 27.06
    ethylene carbonate 3.96
    cyrene 16.13
    2-ethoxyethyl acetate 8.47
    2-ethylhexyl acetate 3.06
    1,2,4-trichlorobenzene 0.87
    4-methylpyridine 4.52
    dibutyl ether 2.54
    2,6-dimethyl-4-heptanol 1.19
    DEF 10.35
    dimethyl isosorbide 26.39
    tetrachloroethylene 0.89
    eugenol 8.52
    triacetin 8.75
    span 80 9.95
    1,4-butanediol 4.16
    1,1-dichloroethane 0.67
    2-methyl-1-pentanol 2.88
    methyl formate 13.23
    2-methyl-1-butanol 2.89
    n-decane 0.1
    butyronitrile 3.49
    3,7-dimethyl-1-octanol 2.63
    1-chlorooctane 0.67
    1-chlorotetradecane 0.32
    n-nonane 0.07
    undecane 0.08
    tert-butylcyclohexane 0.03
    cyclooctane 0.01
    cyclopentanol 4.17
    tetrahydropyran 3.87
    tert-amyl methyl ether 1.68
    2,5,8-trioxanonane 25.07
    1-hexene 0.17
    2-isopropoxyethanol 12.21
    2,2,2-trifluoroethanol 2.31
    methyl butyrate 6.59

    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