Barpisoflavone A

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  • Identifiers

    CAS number
    101691-27-4

    Molecular formula
    C16H12O6

    SMILES
    COC1=CC(=CC2=C1C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 62.69%
    Odorless 46.46%
    Burnt 34.07%
    Medicinal 29.53%
    Smoky 27.79%
    Spicy 27.17%
    Vanilla 25.64%
    Bitter 22.66%
    Sweet 22.65%
    Balsamic 22.32%

     

    Flavor
    Bitter 95.42%
    Odorless 24.23%
    Bland 20.73%
    Cedarleaf 20.31%
    Sweet-like 20.26%
    Parsley 19.81%
    Very strong 19.6%
    Lovage 19.6%
    Indole 19.41%
    Nitrile 19.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    9.77 (weak base)

    Molecular weight
    300.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    609°C

    Melting point expt.

    • 290 °C

    Flash point

    • 242.27 ˚C est.

  • Synonyms

    • Barpisoflavone A
    • 101691-27-4
    • 3-(2,4-DIHYDROXYPHENYL)-7-HYDROXY-5-METHOXYCHROMEN-4-ONE
    • 2',4',7-Trihydroxy-5-methoxyisoflavone
    • 3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-4H-chromen-4-one
    • RefChem:116578
    • starbld0000830
    • orb1683089
    • CHEMBL4173195
    • SCHEMBL29099767
    • SCHEMBL30266625
    • CHEBI:174856
    • DTXSID001316810
    • BEA69127
    • HY-N2917
    • 3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-4H-1-benzopyran-4-one
    • AKOS032948865
    • FS-9400
    • DA-71294
    • CS-0023519
    • F92979
    • NCGC00385364-01!3-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxychromen-4-one
    • 101691-27-4

  • Applications

    Barpisoflavone A (CAS 101691-27-4) is primarily of interest as a chemical building block and research compound for organic synthesis. In pharmaceutical R&D, it is evaluated as a scaffold for lead discovery and as a precursor for potential drug-like compounds. In cosmetics and personal care, it may be explored as a specialty polyphenolic ingredient with potential bioactivity and as a precursor for formulation components. In coatings and inks, it may be investigated as a natural functional additive, and in polymer science it could serve as a stabilizer or developing additive. Final uses depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.55
    methanol 0.78
    isopropanol 0.52
    water 0.0
    ethyl acetate 1.16
    n-propanol 0.75
    acetone 2.28
    n-butanol 0.92
    acetonitrile 0.75
    DMF 15.98
    toluene 0.06
    isobutanol 0.56
    1,4-dioxane 2.4
    methyl acetate 1.55
    THF 37.45
    2-butanone 4.88
    n-pentanol 0.57
    sec-butanol 0.76
    n-hexane 0.0
    ethylene glycol 0.5
    NMP 16.98
    cyclohexane 0.0
    DMSO 190.91
    n-butyl acetate 1.57
    n-octanol 0.37
    chloroform 0.08
    n-propyl acetate 1.28
    acetic acid 1.14
    dichloromethane 0.12
    cyclohexanone 5.67
    propylene glycol 0.67
    isopropyl acetate 0.86
    DMAc 30.08
    2-ethoxyethanol 5.43
    isopentanol 1.09
    n-heptane 0.01
    ethyl formate 1.32
    1,2-dichloroethane 0.32
    n-hexanol 0.53
    2-methoxyethanol 15.91
    isobutyl acetate 0.57
    tetrachloromethane 0.02
    n-pentyl acetate 0.72
    transcutol 11.39
    n-heptanol 0.41
    ethylbenzene 0.07
    MIBK 1.66
    2-propoxyethanol 7.99
    tert-butanol 1.02
    MTBE 0.48
    2-butoxyethanol 3.19
    propionic acid 0.78
    o-xylene 0.08
    formic acid 0.91
    diethyl ether 0.3
    m-xylene 0.06
    p-xylene 0.11
    chlorobenzene 0.07
    dimethyl carbonate 1.02
    n-octane 0.0
    formamide 2.5
    cyclopentanone 15.74
    2-pentanone 2.76
    anisole 0.58
    cyclopentyl methyl ether 1.98
    gamma-butyrolactone 11.67
    1-methoxy-2-propanol 9.3
    pyridine 1.75
    3-pentanone 1.26
    furfural 7.49
    n-dodecane 0.01
    diethylene glycol 7.42
    diisopropyl ether 0.07
    tert-amyl alcohol 1.2
    acetylacetone 3.8
    n-hexadecane 0.01
    acetophenone 1.26
    methyl propionate 1.78
    isopentyl acetate 1.69
    trichloroethylene 0.66
    n-nonanol 0.45
    cyclohexanol 0.72
    benzyl alcohol 0.78
    2-ethylhexanol 0.5
    isooctanol 0.42
    dipropyl ether 0.53
    1,2-dichlorobenzene 0.11
    ethyl lactate 1.41
    propylene carbonate 2.24
    n-methylformamide 4.22
    2-pentanol 0.41
    n-pentane 0.0
    1-propoxy-2-propanol 4.34
    1-methoxy-2-propyl acetate 3.46
    2-(2-methoxypropoxy) propanol 5.05
    mesitylene 0.04
    ε-caprolactone 4.31
    p-cymene 0.13
    epichlorohydrin 15.56
    1,1,1-trichloroethane 0.12
    2-aminoethanol 0.93
    morpholine-4-carbaldehyde 13.52
    sulfolane 40.41
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 5.12
    n-hexyl acetate 1.09
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.63
    sec-butyl acetate 0.72
    tert-butyl acetate 1.39
    decalin 0.01
    glycerin 3.58
    diglyme 12.1
    acrylic acid 0.94
    isopropyl myristate 0.5
    n-butyric acid 1.52
    acetyl acetate 0.52
    di(2-ethylhexyl) phthalate 0.84
    ethyl propionate 1.39
    nitromethane 7.21
    1,2-diethoxyethane 1.5
    benzonitrile 0.69
    trioctyl phosphate 0.65
    1-bromopropane 0.15
    gamma-valerolactone 24.23
    n-decanol 0.34
    triethyl phosphate 1.16
    4-methyl-2-pentanol 0.34
    propionitrile 1.08
    vinylene carbonate 1.47
    1,1,2-trichlorotrifluoroethane 8.92
    DMS 1.0
    cumene 0.07
    2-octanol 0.24
    2-hexanone 2.27
    octyl acetate 0.69
    limonene 0.19
    1,2-dimethoxyethane 12.96
    ethyl orthosilicate 0.89
    tributyl phosphate 0.9
    diacetone alcohol 5.77
    N,N-dimethylaniline 0.5
    acrylonitrile 1.94
    aniline 0.37
    1,3-propanediol 2.85
    bromobenzene 0.05
    dibromomethane 0.06
    1,1,2,2-tetrachloroethane 0.59
    2-methyl-cyclohexyl acetate 1.26
    tetrabutyl urea 1.74
    diisobutyl methanol 0.34
    2-phenylethanol 1.01
    styrene 0.06
    dioctyl adipate 1.13
    dimethyl sulfate 4.55
    ethyl butyrate 1.4
    methyl lactate 2.79
    butyl lactate 1.38
    diethyl carbonate 0.83
    propanediol butyl ether 2.14
    triethyl orthoformate 1.2
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 1.91
    morpholine 6.06
    tert-butylamine 0.2
    n-dodecanol 0.23
    dimethoxymethane 7.53
    ethylene carbonate 1.24
    cyrene 4.8
    2-ethoxyethyl acetate 1.56
    2-ethylhexyl acetate 1.11
    1,2,4-trichlorobenzene 0.22
    4-methylpyridine 1.41
    dibutyl ether 0.5
    2,6-dimethyl-4-heptanol 0.34
    DEF 4.24
    dimethyl isosorbide 9.66
    tetrachloroethylene 0.26
    eugenol 2.29
    triacetin 1.35
    span 80 2.23
    1,4-butanediol 0.59
    1,1-dichloroethane 0.1
    2-methyl-1-pentanol 0.8
    methyl formate 2.59
    2-methyl-1-butanol 0.95
    n-decane 0.01
    butyronitrile 1.14
    3,7-dimethyl-1-octanol 0.48
    1-chlorooctane 0.09
    1-chlorotetradecane 0.04
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 1.26
    tetrahydropyran 1.5
    tert-amyl methyl ether 0.71
    2,5,8-trioxanonane 8.84
    1-hexene 0.04
    2-isopropoxyethanol 2.51
    2,2,2-trifluoroethanol 0.59
    methyl butyrate 2.64

    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