Baicalin

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  • Identifiers

    CAS number
    21967-41-9

    Molecular formula
    C21H18O11

    SMILES
    C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 77.67%
    Phenolic 24.96%
    Burnt 22.56%
    Savory 21.1%
    Bitter 19.94%
    Vanilla 19.74%
    Milky 19.36%
    Balsamic 18.09%
    Caramellic 16.37%
    Spicy 15.97%

     

    Flavor
    Bitter 78.06%
    Odorless 38.15%
    Bland 30.18%
    Sweet-like 24.72%
    Very mild 21.62%
    Mild 21.02%
    Cedarleaf 19.82%
    Lovage 19.61%
    Parsley 19.32%
    Nitrile 19.22%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    6.18 (neutral)

    Molecular weight
    446.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3166°C

    Flash point

    • 289.17 ˚C est.

  • Synonyms

    • Baicalin
    • 21967-41-9
    • Baicalein 7-O-glucuronide
    • Baicalein 7-glucuronide
    • 7-D-Glucuronic acid-5,6-dihydroxyflavone
    • 347Q89U4M5
    • 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid
    • CHEBI:2981
    • DTXSID701346569
    • (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
    • 7-D-glucuronic acid-5,6-dihydroxy-flavone
    • 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid
    • beta-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl
    • RefChem:5580
    • DTXCID901775235
    • 633-784-3
    • 5,6,7-trihydroxyflavone-7-O-beta-D-glucuronate
    • MFCD00134418
    • CHEMBL485818
    • (2S,3S,4S,5R,6S)-6-((5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
    • (2S,3S,4S,5R,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
    • Baicalein 7-O-.beta.-D-glucuronide
    • (2S,3S,4S,5R,6R)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
    • 5,6,7-trihydroxyflavone 7-O-beta-D-glucuronide
    • 5,6-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl |A-D-Glucopyranosiduronic Acid
    • (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
    • Baicaloside
    • (2S,3S,4S,5R,6S)-6-[(4,6-dihydroxy-5-oxo-2-phenyl-5H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
    • Baicalein-7-O-glucuronide
    • Baicalin RS
    • Baicalin CRS
    • 0XE
    • ss-D-Glucopyranosiduronic acid, 5,6-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl; Baicalin (6CI,7CI,8CI); Baicalein 7-O-glucuronide; Baicalein 7-O-ss-D-glucuronide; Baicalein 7-glucuronide
    • Baicalin (Standard)
    • Baicalin, 95%
    • baicalein-7-glucuronide
    • BAICALIN [VANDF]
    • Baicalein-7-D-glucuronide
    • Baicalein 7-glucuronoside;
    • BAICALIN [WHO-DD]
    • 31564-28-0
    • baicalein-7-o-glucuronic acid
    • SCHEMBL285082
    • orb1305033
    • SCHEMBL29349819
    • UNII-347Q89U4M5
    • GTPL13076
    • HY-N0197R
    • TJN-151
    • GLXC-10491
    • BAICALIN 7-B-D-GLUCURONIDE
    • Baicalin, >=99.0% (HPLC)
    • BB_NC-02654
    • HY-N0197
    • MSK40031
    • BDBM50242173
    • EBC-11142
    • AKOS007930529
    • AKOS015955933
    • Baicalin 1000 microg/mL in Methanol
    • AC-7990
    • CCG-214128
    • CS-5302
    • MB08110
    • Baicalein 7-beta-D-glucopyranosiduronate
    • compound 15 [PMID: 37666112]
    • NCGC00386028-03
    • NCGC00386028-04
    • (2S,3S,4S,5R,6S)-6-(5,6-DIHYDROXY-4-OXO-2-PHENYL-CHROMEN-7-YL)OXY-3,4,5-TRIHYDROXY-OXANE-2-CARBOXYLIC ACID
    • AS-13226
    • PD132941
    • BAICALEIN 7-O-GLUCURONIDE [USP-RS]
    • NS00097648
    • 5,6,7-trihydroxyflavone-7-beta-D-glucuronide
    • 967B419
    • F808019
    • Q2879368
    • BRD-K49962337-001-01-1
    • BAICALEIN 7-BETA-D-GLUCOPYRANOSIDURONATE HYDRATE
    • Baicalin, European Pharmacopoeia (EP) Reference Standard
    • 5,6,7-Trihydroxyflavone-7-O-.beta.-D-glucopyranosideuronic acid
    • 5,6-Dihydroxy-4-oxygen-2-phenyl-4H-1-benzopyran-7-beta-D-glucuronide
    • (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)-3,4,5-trihydroxy-tetrahydro-2H-pyran-2-carboxylic acid
    • (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylicacid
    • .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 5,6-DIHYDROXY-4-OXO-2-PHENYL-4H-1-BENZOPYRAN-7-YL
    • 21967-41-9

  • Applications

    Baicalin (CAS 21967-41-9) is a flavone glycoside of interest across several sectors; in pharmaceuticals, it is studied as a bioactive constituent with potential for formulation development; in cosmetics/personal care, baicalin is evaluated as an antioxidant and potential skin-care ingredient for inclusion in skincare products; in nutraceuticals/dietary supplements, it is considered as a botanical ingredient for nutritional supplementation; in analytical and process development, it is used as a reference standard for flavonoid analysis by HPLC; in chemical synthesis, baicalin may serve as an intermediate or precursor for related flavonoid derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.46
    methanol 1.25
    isopropanol 7.87
    water 0.12
    ethyl acetate 0.52
    n-propanol 10.44
    acetone 1.96
    n-butanol 3.0
    acetonitrile 0.37
    DMF 31.35
    toluene 0.1
    isobutanol 2.9
    1,4-dioxane 4.28
    methyl acetate 1.39
    THF 12.55
    2-butanone 3.99
    n-pentanol 1.1
    sec-butanol 6.76
    n-hexane 0.01
    ethylene glycol 24.78
    NMP 28.27
    cyclohexane 0.02
    DMSO 106.79
    n-butyl acetate 0.19
    n-octanol 0.55
    chloroform 0.01
    n-propyl acetate 0.22
    acetic acid 9.98
    dichloromethane 0.02
    cyclohexanone 2.39
    propylene glycol 35.04
    isopropyl acetate 0.32
    DMAc 48.35
    2-ethoxyethanol 17.68
    isopentanol 1.13
    n-heptane 0.04
    ethyl formate 0.46
    1,2-dichloroethane 0.06
    n-hexanol 0.47
    2-methoxyethanol 47.64
    isobutyl acetate 0.06
    tetrachloromethane 0.01
    n-pentyl acetate 0.36
    transcutol 14.54
    n-heptanol 0.74
    ethylbenzene 0.03
    MIBK 0.39
    2-propoxyethanol 8.06
    tert-butanol 3.73
    MTBE 0.56
    2-butoxyethanol 4.48
    propionic acid 5.98
    o-xylene 0.09
    formic acid 16.03
    diethyl ether 0.64
    m-xylene 0.06
    p-xylene 0.04
    chlorobenzene 0.01
    dimethyl carbonate 1.53
    n-octane 0.02
    formamide 20.25
    cyclopentanone 6.68
    2-pentanone 1.3
    anisole 0.16
    cyclopentyl methyl ether 1.57
    gamma-butyrolactone 7.81
    1-methoxy-2-propanol 37.01
    pyridine 1.7
    3-pentanone 1.05
    furfural 3.42
    n-dodecane 0.02
    diethylene glycol 16.27
    diisopropyl ether 0.1
    tert-amyl alcohol 2.93
    acetylacetone 1.43
    n-hexadecane 0.02
    acetophenone 0.26
    methyl propionate 2.01
    isopentyl acetate 0.15
    trichloroethylene 0.07
    n-nonanol 0.62
    cyclohexanol 1.88
    benzyl alcohol 0.48
    2-ethylhexanol 0.19
    isooctanol 0.43
    dipropyl ether 0.61
    1,2-dichlorobenzene 0.01
    ethyl lactate 1.18
    propylene carbonate 0.73
    n-methylformamide 10.75
    2-pentanol 1.65
    n-pentane 0.02
    1-propoxy-2-propanol 5.39
    1-methoxy-2-propyl acetate 1.19
    2-(2-methoxypropoxy) propanol 3.73
    mesitylene 0.04
    ε-caprolactone 2.47
    p-cymene 0.04
    epichlorohydrin 3.18
    1,1,1-trichloroethane 0.01
    2-aminoethanol 27.7
    morpholine-4-carbaldehyde 23.48
    sulfolane 21.95
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.28
    n-hexyl acetate 0.42
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.64
    sec-butyl acetate 0.13
    tert-butyl acetate 0.43
    decalin 0.01
    glycerin 76.02
    diglyme 9.8
    acrylic acid 7.12
    isopropyl myristate 0.17
    n-butyric acid 2.17
    acetyl acetate 0.19
    di(2-ethylhexyl) phthalate 0.23
    ethyl propionate 0.28
    nitromethane 9.66
    1,2-diethoxyethane 1.15
    benzonitrile 0.1
    trioctyl phosphate 0.25
    1-bromopropane 0.05
    gamma-valerolactone 17.99
    n-decanol 0.45
    triethyl phosphate 0.2
    4-methyl-2-pentanol 0.34
    propionitrile 0.51
    vinylene carbonate 0.5
    1,1,2-trichlorotrifluoroethane 7.95
    DMS 0.43
    cumene 0.02
    2-octanol 0.43
    2-hexanone 0.42
    octyl acetate 0.34
    limonene 0.07
    1,2-dimethoxyethane 7.49
    ethyl orthosilicate 0.21
    tributyl phosphate 0.19
    diacetone alcohol 4.26
    N,N-dimethylaniline 0.18
    acrylonitrile 0.88
    aniline 0.54
    1,3-propanediol 23.21
    bromobenzene 0.01
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.11
    2-methyl-cyclohexyl acetate 0.17
    tetrabutyl urea 0.58
    diisobutyl methanol 0.13
    2-phenylethanol 0.3
    styrene 0.03
    dioctyl adipate 0.36
    dimethyl sulfate 3.71
    ethyl butyrate 0.23
    methyl lactate 7.58
    butyl lactate 1.1
    diethyl carbonate 0.13
    propanediol butyl ether 5.84
    triethyl orthoformate 0.4
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 0.85
    morpholine 14.48
    tert-butylamine 0.55
    n-dodecanol 0.29
    dimethoxymethane 9.81
    ethylene carbonate 0.41
    cyrene 4.7
    2-ethoxyethyl acetate 0.84
    2-ethylhexyl acetate 0.1
    1,2,4-trichlorobenzene 0.03
    4-methylpyridine 0.54
    dibutyl ether 0.35
    2,6-dimethyl-4-heptanol 0.13
    DEF 3.12
    dimethyl isosorbide 3.65
    tetrachloroethylene 0.08
    eugenol 1.06
    triacetin 0.92
    span 80 3.14
    1,4-butanediol 6.43
    1,1-dichloroethane 0.03
    2-methyl-1-pentanol 0.47
    methyl formate 4.23
    2-methyl-1-butanol 1.74
    n-decane 0.03
    butyronitrile 0.24
    3,7-dimethyl-1-octanol 0.24
    1-chlorooctane 0.08
    1-chlorotetradecane 0.03
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 6.31
    tetrahydropyran 2.39
    tert-amyl methyl ether 0.72
    2,5,8-trioxanonane 7.22
    1-hexene 0.04
    2-isopropoxyethanol 5.33
    2,2,2-trifluoroethanol 3.65
    methyl butyrate 0.37

    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