6''-Malonylastragalin

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  • Identifiers

    CAS number
    81149-02-2

    Molecular formula
    C24H22O14

    SMILES
    C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O

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  • Odor profile

    Fragrance
    Odorless 81.75%
    Phenolic 23.32%
    Savory 22.07%
    Milky 20.21%
    Burnt 18.84%
    Vanilla 17.46%
    Bitter 16.61%
    Cooked 16.16%
    Balsamic 15.82%
    Dairy 15.48%

     

    Flavor
    Bitter 69.55%
    Odorless 48.99%
    Bland 36.81%
    Very mild 27.38%
    Mild 26.35%
    Sweet-like 25.27%
    Cedarleaf 19.68%
    Parsley 19.6%
    Ethyl benzoate 19.36%
    Yeast 19.35%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    6.2 (neutral)

    Molecular weight
    534.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2720°C

    Flash point

    • 322.55 ˚C est.

  • Synonyms

    • 6''-Malonylastragalin
    • 3-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
    • 3-((6-((5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoate
    • 3-((6-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-3-oxopropanoic acid
    • 3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoate
    • RefChem:199017
    • 81149-02-2
    • Kaempferol 3-(6''-malonylglucoside)
    • CHEBI:142248
    • 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
    • kaempferol 3-O-beta-(6'-O-malonyl)-hexoside
    • 81149-02-2

  • Applications

    6''-Malonylastragalin (CAS 81149-02-2) may be used as a chemical intermediate in the synthesis of flavonoid derivatives; in cosmetics and personal care as a potential antioxidant or color-stable ingredient; in pharmaceutical research as a flavonoid glycoside derivative evaluated for structure–activity studies; in analytical chemistry as a reference standard for identifying and quantifying plant-derived flavonoids; in plant science and agriculture as a tool to study flavonoid biosynthesis and plant defense mechanisms.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.75
    methanol 16.24
    isopropanol 3.31
    water 0.09
    ethyl acetate 0.28
    n-propanol 7.23
    acetone 10.39
    n-butanol 1.87
    acetonitrile 0.66
    DMF 95.81
    toluene 0.05
    isobutanol 1.59
    1,4-dioxane 4.84
    methyl acetate 1.36
    THF 14.52
    2-butanone 5.23
    n-pentanol 1.05
    sec-butanol 2.31
    n-hexane 0.01
    ethylene glycol 29.89
    NMP 70.72
    cyclohexane 0.02
    DMSO 366.43
    n-butyl acetate 0.18
    n-octanol 0.26
    chloroform 0.05
    n-propyl acetate 0.26
    acetic acid 22.92
    dichloromethane 0.1
    cyclohexanone 3.54
    propylene glycol 41.3
    isopropyl acetate 0.13
    DMAc 78.93
    2-ethoxyethanol 21.63
    isopentanol 0.63
    n-heptane 0.01
    ethyl formate 1.23
    1,2-dichloroethane 0.17
    n-hexanol 0.26
    2-methoxyethanol 81.96
    isobutyl acetate 0.07
    tetrachloromethane 0.01
    n-pentyl acetate 0.21
    transcutol 15.75
    n-heptanol 0.3
    ethylbenzene 0.02
    MIBK 0.3
    2-propoxyethanol 7.31
    tert-butanol 1.28
    MTBE 0.23
    2-butoxyethanol 3.92
    propionic acid 5.63
    o-xylene 0.03
    formic acid 40.24
    diethyl ether 0.41
    m-xylene 0.02
    p-xylene 0.02
    chlorobenzene 0.02
    dimethyl carbonate 1.07
    n-octane 0.01
    formamide 47.17
    cyclopentanone 11.36
    2-pentanone 1.38
    anisole 0.14
    cyclopentyl methyl ether 0.65
    gamma-butyrolactone 10.28
    1-methoxy-2-propanol 27.09
    pyridine 1.88
    3-pentanone 0.8
    furfural 6.93
    n-dodecane 0.0
    diethylene glycol 15.32
    diisopropyl ether 0.03
    tert-amyl alcohol 1.05
    acetylacetone 1.74
    n-hexadecane 0.0
    acetophenone 0.28
    methyl propionate 1.1
    isopentyl acetate 0.12
    trichloroethylene 0.2
    n-nonanol 0.28
    cyclohexanol 0.7
    benzyl alcohol 0.57
    2-ethylhexanol 0.08
    isooctanol 0.16
    dipropyl ether 0.25
    1,2-dichlorobenzene 0.01
    ethyl lactate 1.18
    propylene carbonate 0.97
    n-methylformamide 36.19
    2-pentanol 0.45
    n-pentane 0.01
    1-propoxy-2-propanol 3.2
    1-methoxy-2-propyl acetate 0.69
    2-(2-methoxypropoxy) propanol 4.14
    mesitylene 0.01
    ε-caprolactone 2.5
    p-cymene 0.01
    epichlorohydrin 5.41
    1,1,1-trichloroethane 0.02
    2-aminoethanol 39.04
    morpholine-4-carbaldehyde 46.58
    sulfolane 41.72
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.87
    n-hexyl acetate 0.24
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.25
    sec-butyl acetate 0.08
    tert-butyl acetate 0.17
    decalin 0.0
    glycerin 83.73
    diglyme 10.51
    acrylic acid 8.58
    isopropyl myristate 0.08
    n-butyric acid 1.75
    acetyl acetate 0.12
    di(2-ethylhexyl) phthalate 0.21
    ethyl propionate 0.2
    nitromethane 24.98
    1,2-diethoxyethane 0.72
    benzonitrile 0.12
    trioctyl phosphate 0.17
    1-bromopropane 0.08
    gamma-valerolactone 42.1
    n-decanol 0.18
    triethyl phosphate 0.14
    4-methyl-2-pentanol 0.11
    propionitrile 0.53
    vinylene carbonate 0.9
    1,1,2-trichlorotrifluoroethane 11.68
    DMS 0.28
    cumene 0.01
    2-octanol 0.12
    2-hexanone 0.67
    octyl acetate 0.18
    limonene 0.03
    1,2-dimethoxyethane 12.05
    ethyl orthosilicate 0.12
    tributyl phosphate 0.16
    diacetone alcohol 2.23
    N,N-dimethylaniline 0.13
    acrylonitrile 1.24
    aniline 0.29
    1,3-propanediol 23.69
    bromobenzene 0.01
    dibromomethane 0.05
    1,1,2,2-tetrachloroethane 0.21
    2-methyl-cyclohexyl acetate 0.14
    tetrabutyl urea 0.57
    diisobutyl methanol 0.04
    2-phenylethanol 0.19
    styrene 0.02
    dioctyl adipate 0.3
    dimethyl sulfate 3.77
    ethyl butyrate 0.19
    methyl lactate 6.06
    butyl lactate 0.92
    diethyl carbonate 0.1
    propanediol butyl ether 5.82
    triethyl orthoformate 0.25
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.58
    morpholine 13.5
    tert-butylamine 0.19
    n-dodecanol 0.11
    dimethoxymethane 13.76
    ethylene carbonate 0.58
    cyrene 7.48
    2-ethoxyethyl acetate 0.59
    2-ethylhexyl acetate 0.08
    1,2,4-trichlorobenzene 0.03
    4-methylpyridine 0.58
    dibutyl ether 0.15
    2,6-dimethyl-4-heptanol 0.04
    DEF 2.67
    dimethyl isosorbide 4.15
    tetrachloroethylene 0.13
    eugenol 1.03
    triacetin 0.65
    span 80 2.8
    1,4-butanediol 6.44
    1,1-dichloroethane 0.05
    2-methyl-1-pentanol 0.38
    methyl formate 15.75
    2-methyl-1-butanol 0.88
    n-decane 0.01
    butyronitrile 0.3
    3,7-dimethyl-1-octanol 0.1
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 2.55
    tetrahydropyran 1.63
    tert-amyl methyl ether 0.25
    2,5,8-trioxanonane 7.88
    1-hexene 0.04
    2-isopropoxyethanol 4.23
    2,2,2-trifluoroethanol 4.5
    methyl butyrate 0.48

    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