Puerarin

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  • Identifiers

    CAS number
    3681-99-0

    Molecular formula
    C21H20O9

    SMILES
    C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 62.85%
    Phenolic 39.83%
    Vanilla 37.61%
    Sweet 36.73%
    Bitter 27.18%
    Burnt 23.93%
    Smoky 22.7%
    Creamy 21.18%
    Spicy 21.05%
    Savory 20.78%

     

    Flavor
    Bitter 89.91%
    Odorless 29.46%
    Bland 25.83%
    Sweet-like 24.1%
    Cedarleaf 19.93%
    Lovage 19.17%
    Nitrile 18.83%
    Parsley 18.78%
    Orange flower 18.39%
    Very strong 18.38%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    7.41 (neutral)

    Molecular weight
    416.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3208°C

    Flash point

    • 313.06 ˚C est.

  • Synonyms

    • Puerarin
    • 3681-99-0
    • Kakonein
    • Daidzein-8-C-glucoside
    • Daidzein 8-c-glucoside
    • Puerarin 80 mm
    • CHEBI:8633
    • NPI 031G
    • DTXSID30958020
    • 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
    • NSC-380711
    • Z9W8997416
    • 4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-
    • 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
    • 7-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-4-one
    • 7-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)chromen-4-one
    • RefChem:870306
    • DTXCID001385940
    • 7-hydroxy-3-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
    • MFCD00063399
    • 7,4'-Dihydroxy-8-C-glucosylisoflavone
    • 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
    • Puerarin, analytical standard
    • (1S)-1,5-anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol
    • AC1NQZ4N
    • 8-(beta-D-Glucopyranosyl)-4',7-dihydroxyisoflavone
    • Puerarin RS
    • HKEAFJYKMMKDOR-VPRICQMDSA-N
    • UNII-Z9W8997416
    • 7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-4H-chromen-4-one
    • Puerarin (Standard)
    • NSC 380711
    • BRN 0064198
    • PUERARIN [WHO-DD]
    • SureCN8581666
    • A1H6W
    • 4-19-00-03200 (Beilstein Handbook Reference)
    • MLS002473178
    • BIDD:ER0101
    • CHEMBL486386
    • orb1304986
    • SCHEMBL8581666
    • SCHEMBL29642342
    • GTPL12553
    • HKEAFJYKMMKDOR-VPRICQMDSA-
    • HY-N0145R
    • 8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one
    • HMS2198M10
    • Puerarin, >=98.0% (HPLC)
    • 7-hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
    • HY-N0145
    • MSK40127
    • BDBM50129558
    • EBC-11111
    • 8-beta-D-Glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
    • AKOS007930376
    • AKOS015965556
    • CS-6158
    • DB12290
    • KS-5191
    • MP08125
    • AC-20294
    • SMR001397270
    • SY075296
    • 7,4'-dihydroxyisoflavone-8-glucopyranoside
    • NS00018338
    • 4',7-DIHYDROXY-8-C-GLUCOSYLISOFLAVONE
    • 8-(|_-D-Glucopyranosyl)-4',7-dihydroxyisoflavone
    • 8-(|A-D-Glucopyranosyl)-4',7-dihydroxyisoflavone
    • BRD-K89048337-001-06-9
    • Q63408673
    • Z1494829516
    • 8-?-D-Glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
    • (1S)-1,5-Anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol
    • 4H-1-BENZOPYRAN-4-ONE, 8-.BETA.-D-GLUCOPYRANOSYL-7-HYDROXY-3-(4-HYDROXYPHENYL)-
    • InChI=1/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
    • 3681-99-0

  • Applications

    Puerarin, CAS 3681-99-0, is an isoflavone glycoside derived from kudzu root; in industrial and applied settings it is primarily used as an analytical reference material and as a phytochemical constituent for natural product research, supporting quality control of kudzu extracts and puerarin-containing formulations using HPLC or LC-MS methods. It is also studied in pharmaceutical research as a lead scaffold for semi-synthetic isoflavone derivatives, and is evaluated for cosmetic use as an antioxidant in personal-care formulations. In nutraceutical contexts, puerarin-containing botanical extracts are marketed in dietary supplement products, with emphasis on extract standardization and supplier authentication. Overall, applications are focused on analytical characterization, research, and formulation development rather than direct health claims, and are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.27
    methanol 21.02
    isopropanol 1.22
    water 0.07
    ethyl acetate 0.07
    n-propanol 3.21
    acetone 1.82
    n-butanol 0.78
    acetonitrile 0.1
    DMF 20.87
    toluene 0.03
    isobutanol 0.52
    1,4-dioxane 2.37
    methyl acetate 0.18
    THF 6.92
    2-butanone 0.93
    n-pentanol 0.37
    sec-butanol 0.75
    n-hexane 0.0
    ethylene glycol 14.33
    NMP 9.81
    cyclohexane 0.0
    DMSO 56.79
    n-butyl acetate 0.04
    n-octanol 0.28
    chloroform 0.0
    n-propyl acetate 0.05
    acetic acid 5.21
    dichloromethane 0.01
    cyclohexanone 0.97
    propylene glycol 9.56
    isopropyl acetate 0.05
    DMAc 16.44
    2-ethoxyethanol 11.51
    isopentanol 0.27
    n-heptane 0.01
    ethyl formate 0.23
    1,2-dichloroethane 0.02
    n-hexanol 0.15
    2-methoxyethanol 51.92
    isobutyl acetate 0.02
    tetrachloromethane 0.0
    n-pentyl acetate 0.12
    transcutol 9.18
    n-heptanol 0.34
    ethylbenzene 0.01
    MIBK 0.11
    2-propoxyethanol 4.11
    tert-butanol 0.44
    MTBE 0.08
    2-butoxyethanol 3.01
    propionic acid 1.0
    o-xylene 0.02
    formic acid 19.92
    diethyl ether 0.12
    m-xylene 0.02
    p-xylene 0.01
    chlorobenzene 0.01
    dimethyl carbonate 0.26
    n-octane 0.01
    formamide 24.73
    cyclopentanone 2.78
    2-pentanone 0.34
    anisole 0.06
    cyclopentyl methyl ether 0.34
    gamma-butyrolactone 2.08
    1-methoxy-2-propanol 14.48
    pyridine 0.7
    3-pentanone 0.18
    furfural 1.94
    n-dodecane 0.0
    diethylene glycol 9.49
    diisopropyl ether 0.01
    tert-amyl alcohol 0.36
    acetylacetone 0.53
    n-hexadecane 0.0
    acetophenone 0.11
    methyl propionate 0.24
    isopentyl acetate 0.04
    trichloroethylene 0.02
    n-nonanol 0.33
    cyclohexanol 0.33
    benzyl alcohol 0.26
    2-ethylhexanol 0.06
    isooctanol 0.18
    dipropyl ether 0.11
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.32
    propylene carbonate 0.2
    n-methylformamide 10.07
    2-pentanol 0.19
    n-pentane 0.0
    1-propoxy-2-propanol 1.54
    1-methoxy-2-propyl acetate 0.28
    2-(2-methoxypropoxy) propanol 2.0
    mesitylene 0.01
    ε-caprolactone 0.69
    p-cymene 0.01
    epichlorohydrin 1.33
    1,1,1-trichloroethane 0.0
    2-aminoethanol 18.79
    morpholine-4-carbaldehyde 14.16
    sulfolane 7.2
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.72
    n-hexyl acetate 0.18
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.34
    sec-butyl acetate 0.02
    tert-butyl acetate 0.07
    decalin 0.0
    glycerin 27.35
    diglyme 6.43
    acrylic acid 1.53
    isopropyl myristate 0.06
    n-butyric acid 0.52
    acetyl acetate 0.04
    di(2-ethylhexyl) phthalate 0.14
    ethyl propionate 0.05
    nitromethane 4.1
    1,2-diethoxyethane 0.4
    benzonitrile 0.05
    trioctyl phosphate 0.13
    1-bromopropane 0.01
    gamma-valerolactone 12.19
    n-decanol 0.21
    triethyl phosphate 0.05
    4-methyl-2-pentanol 0.07
    propionitrile 0.09
    vinylene carbonate 0.18
    1,1,2-trichlorotrifluoroethane 3.5
    DMS 0.12
    cumene 0.01
    2-octanol 0.15
    2-hexanone 0.16
    octyl acetate 0.13
    limonene 0.02
    1,2-dimethoxyethane 5.08
    ethyl orthosilicate 0.05
    tributyl phosphate 0.09
    diacetone alcohol 1.05
    N,N-dimethylaniline 0.07
    acrylonitrile 0.22
    aniline 0.15
    1,3-propanediol 15.66
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.02
    2-methyl-cyclohexyl acetate 0.06
    tetrabutyl urea 0.3
    diisobutyl methanol 0.04
    2-phenylethanol 0.16
    styrene 0.01
    dioctyl adipate 0.17
    dimethyl sulfate 0.75
    ethyl butyrate 0.05
    methyl lactate 1.64
    butyl lactate 0.48
    diethyl carbonate 0.03
    propanediol butyl ether 3.52
    triethyl orthoformate 0.09
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.42
    morpholine 7.71
    tert-butylamine 0.07
    n-dodecanol 0.12
    dimethoxymethane 6.09
    ethylene carbonate 0.12
    cyrene 2.55
    2-ethoxyethyl acetate 0.35
    2-ethylhexyl acetate 0.03
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.18
    dibutyl ether 0.1
    2,6-dimethyl-4-heptanol 0.04
    DEF 0.85
    dimethyl isosorbide 1.79
    tetrachloroethylene 0.03
    eugenol 0.7
    triacetin 0.34
    span 80 1.69
    1,4-butanediol 2.98
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.15
    methyl formate 3.65
    2-methyl-1-butanol 0.34
    n-decane 0.01
    butyronitrile 0.07
    3,7-dimethyl-1-octanol 0.11
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.96
    tetrahydropyran 0.64
    tert-amyl methyl ether 0.09
    2,5,8-trioxanonane 4.46
    1-hexene 0.01
    2-isopropoxyethanol 2.02
    2,2,2-trifluoroethanol 1.1
    methyl butyrate 0.1

    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