Malonylgenistin

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  • Identifiers

    CAS number
    51011-05-3

    Molecular formula
    C24H22O13

    SMILES
    C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 78.86%
    Phenolic 23.73%
    Savory 21.12%
    Milky 20.16%
    Vanilla 19.57%
    Balsamic 18.8%
    Bitter 18.32%
    Burnt 17.87%
    Cooked 16.11%
    Creamy 15.59%

     

    Flavor
    Bitter 73.43%
    Odorless 47.09%
    Bland 35.82%
    Very mild 25.9%
    Mild 25.5%
    Sweet-like 24.65%
    Cedarleaf 19.71%
    Parsley 19.51%
    Ethyl benzoate 19.49%
    Lovage 19.4%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    5.89 (weak acid)

    Molecular weight
    518.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2281°C

    Flash point

    • 323.41 ˚C est.

  • Synonyms

    • 6''-O-MALONYLGENISTIN
    • Malonylgenistin
    • 51011-05-3
    • Genistin Malonate
    • Genistin 6''-O-Malonate
    • 2AUB85VT2K
    • 7-O-Glucosyl-6''-malonyl Genistein
    • CHEBI:80372
    • DTXSID201316854
    • 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
    • Genistein-7-o-beta-D-glucosyl-6''-o-malonate
    • 5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)hexopyranoside
    • Propanedioic acid, 6'-ester with 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
    • 3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)propanoic acid
    • RefChem:925238
    • DTXCID901746680
    • Malonyl genistin (constituent of soy isoflavones)
    • Malonyl-genistin
    • 6-O-Malonylgenistin"
    • Malonyl genistin (constituent of soy isoflavones) [DSC]
    • malonyl genistin
    • 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside
    • sophoroside A
    • Sophoraside A
    • 6-O-Malonylgenistin
    • Genistin 6-O-malonate
    • genistin-6''-O-malonate
    • UNII-2AUB85VT2K
    • genistin-6''-O-malonylester
    • MEGxp0_000226
    • orb1684811
    • CHEMBL3426722
    • SCHEMBL29377112
    • ACon0_001356
    • 6"-O-Malonylgenistin, Free Acid
    • HY-N0917
    • 6''-O-malonyl-7-O-beta-D-genistin
    • AKOS030526829
    • 6-O-MALONYLGENISTIN, FREE ACID
    • CS-4241
    • MM09963
    • 3-Oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)propanoic acid
    • DA-55206
    • MS-29612
    • PD100315
    • NS00094571
    • genistein 7-O-beta-D-glucoside 6''-O-malonate
    • Genistein 7-O-beta-d-glucoside-6''-O-malonate
    • Q27149379
    • GENISTEIN-7-O-.BETA.-D-GLUCOSYL-6''-O-MALONATE
    • 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]propanoic acid
    • PROPANEDIOIC ACID, 6'-ESTER WITH 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-3-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE
    • 51011-05-3

  • Applications

    Malonylgenistin (CAS 51011-05-3) is a malonylated glycoside of the isoflavone genistin found in soy-derived extracts. In industry, it is typically encountered as part of soy isoflavone mixtures and may be used as an analytical reference compound for LC-MS quantification of isoflavones in foods, dietary supplements, and animal feed. It serves as a source material for research on isoflavone chemistry, biosynthesis, and metabolism, including enrichment and isolation studies. In nutraceutical and functional food development, soy extracts containing malonylgenistin contribute to the overall isoflavone profile, with emphasis on phytoestrogen research rather than a specific preventative claim. In cosmetics and personal care, malonylgenistin and related isoflavones are evaluated for antioxidant activity and formulation stability during research and development, subject to regulatory constraints. Additionally, quality control workflows may use it as a marker of extraction efficiency and product consistency, and its use is governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.62
    methanol 1.84
    isopropanol 0.19
    water 0.01
    ethyl acetate 0.02
    n-propanol 0.52
    acetone 1.51
    n-butanol 0.15
    acetonitrile 0.05
    DMF 16.4
    toluene 0.01
    isobutanol 0.12
    1,4-dioxane 0.66
    methyl acetate 0.1
    THF 1.93
    2-butanone 0.58
    n-pentanol 0.1
    sec-butanol 0.16
    n-hexane 0.0
    ethylene glycol 3.42
    NMP 11.26
    cyclohexane 0.0
    DMSO 76.6
    n-butyl acetate 0.02
    n-octanol 0.04
    chloroform 0.01
    n-propyl acetate 0.02
    acetic acid 1.91
    dichloromethane 0.01
    cyclohexanone 0.48
    propylene glycol 4.14
    isopropyl acetate 0.01
    DMAc 11.9
    2-ethoxyethanol 2.76
    isopentanol 0.06
    n-heptane 0.0
    ethyl formate 0.11
    1,2-dichloroethane 0.02
    n-hexanol 0.02
    2-methoxyethanol 10.65
    isobutyl acetate 0.01
    tetrachloromethane 0.0
    n-pentyl acetate 0.02
    transcutol 3.19
    n-heptanol 0.04
    ethylbenzene 0.0
    MIBK 0.04
    2-propoxyethanol 0.97
    tert-butanol 0.09
    MTBE 0.02
    2-butoxyethanol 0.72
    propionic acid 0.39
    o-xylene 0.01
    formic acid 5.49
    diethyl ether 0.03
    m-xylene 0.0
    p-xylene 0.0
    chlorobenzene 0.0
    dimethyl carbonate 0.09
    n-octane 0.0
    formamide 6.41
    cyclopentanone 1.57
    2-pentanone 0.15
    anisole 0.02
    cyclopentyl methyl ether 0.08
    gamma-butyrolactone 0.9
    1-methoxy-2-propanol 2.69
    pyridine 0.23
    3-pentanone 0.09
    furfural 1.09
    n-dodecane 0.0
    diethylene glycol 2.36
    diisopropyl ether 0.0
    tert-amyl alcohol 0.09
    acetylacetone 0.23
    n-hexadecane 0.0
    acetophenone 0.04
    methyl propionate 0.08
    isopentyl acetate 0.01
    trichloroethylene 0.02
    n-nonanol 0.04
    cyclohexanol 0.07
    benzyl alcohol 0.08
    2-ethylhexanol 0.01
    isooctanol 0.02
    dipropyl ether 0.03
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.12
    propylene carbonate 0.08
    n-methylformamide 4.22
    2-pentanol 0.03
    n-pentane 0.0
    1-propoxy-2-propanol 0.39
    1-methoxy-2-propyl acetate 0.07
    2-(2-methoxypropoxy) propanol 0.89
    mesitylene 0.0
    ε-caprolactone 0.26
    p-cymene 0.0
    epichlorohydrin 0.53
    1,1,1-trichloroethane 0.0
    2-aminoethanol 3.8
    morpholine-4-carbaldehyde 8.01
    sulfolane 6.2
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.19
    n-hexyl acetate 0.03
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.4
    sec-butyl acetate 0.01
    tert-butyl acetate 0.02
    decalin 0.0
    glycerin 14.15
    diglyme 2.69
    acrylic acid 0.73
    isopropyl myristate 0.01
    n-butyric acid 0.14
    acetyl acetate 0.01
    di(2-ethylhexyl) phthalate 0.03
    ethyl propionate 0.02
    nitromethane 2.54
    1,2-diethoxyethane 0.09
    benzonitrile 0.02
    trioctyl phosphate 0.02
    1-bromopropane 0.01
    gamma-valerolactone 6.91
    n-decanol 0.02
    triethyl phosphate 0.02
    4-methyl-2-pentanol 0.01
    propionitrile 0.05
    vinylene carbonate 0.09
    1,1,2-trichlorotrifluoroethane 1.72
    DMS 0.03
    cumene 0.0
    2-octanol 0.02
    2-hexanone 0.09
    octyl acetate 0.02
    limonene 0.0
    1,2-dimethoxyethane 2.28
    ethyl orthosilicate 0.02
    tributyl phosphate 0.02
    diacetone alcohol 0.28
    N,N-dimethylaniline 0.02
    acrylonitrile 0.11
    aniline 0.03
    1,3-propanediol 2.34
    bromobenzene 0.0
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.02
    2-methyl-cyclohexyl acetate 0.02
    tetrabutyl urea 0.09
    diisobutyl methanol 0.01
    2-phenylethanol 0.02
    styrene 0.0
    dioctyl adipate 0.04
    dimethyl sulfate 0.4
    ethyl butyrate 0.02
    methyl lactate 0.57
    butyl lactate 0.13
    diethyl carbonate 0.01
    propanediol butyl ether 1.08
    triethyl orthoformate 0.03
    p-tert-butyltoluene 0.0
    methyl 4-tert-butylbenzoate 0.1
    morpholine 1.44
    tert-butylamine 0.01
    n-dodecanol 0.01
    dimethoxymethane 1.64
    ethylene carbonate 0.05
    cyrene 1.53
    2-ethoxyethyl acetate 0.07
    2-ethylhexyl acetate 0.01
    1,2,4-trichlorobenzene 0.0
    4-methylpyridine 0.08
    dibutyl ether 0.02
    2,6-dimethyl-4-heptanol 0.01
    DEF 0.29
    dimethyl isosorbide 0.81
    tetrachloroethylene 0.02
    eugenol 0.2
    triacetin 0.09
    span 80 0.48
    1,4-butanediol 0.71
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.05
    methyl formate 1.83
    2-methyl-1-butanol 0.09
    n-decane 0.0
    butyronitrile 0.03
    3,7-dimethyl-1-octanol 0.01
    1-chlorooctane 0.0
    1-chlorotetradecane 0.0
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.22
    tetrahydropyran 0.17
    tert-amyl methyl ether 0.03
    2,5,8-trioxanonane 2.03
    1-hexene 0.01
    2-isopropoxyethanol 0.5
    2,2,2-trifluoroethanol 0.41
    methyl butyrate 0.05

    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