Breviscapine

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  • Identifiers

    CAS number
    116122-36-2

    Molecular formula
    C21H18O12

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 79.31%
    Phenolic 31.85%
    Burnt 24.0%
    Savory 22.15%
    Vanilla 21.35%
    Bitter 19.52%
    Milky 19.33%
    Smoky 17.61%
    Balsamic 17.15%
    Spicy 15.91%

     

    Flavor
    Bitter 79.49%
    Odorless 40.29%
    Bland 32.01%
    Sweet-like 25.31%
    Very mild 22.94%
    Mild 21.65%
    Cedarleaf 19.89%
    Lovage 19.47%
    Parsley 19.42%
    Eugenol 19.31%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    6.68 (neutral)

    Molecular weight
    462.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3460°C

    Flash point

    • 304.61 ˚C est.

  • Synonyms

    • Breviscapine
    • 116122-36-2
    • 6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
    • DTXSID60921924
    • 6-(5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
    • RefChem:917552
    • CHEMBL5597057
    • SCHEMBL16519697
    • HMS5082G15
    • DB-047268
    • H57809
    • 5,6-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl-beta-D-glucopyranosiduronic acid
    • 116122-36-2

  • Applications

    Breviscapine (CAS 116122-36-2) is a flavonoid-rich natural extract used primarily as an active pharmaceutical ingredient in traditional Chinese medicine formulations. It is commonly incorporated in pharmaceutical dosage forms and is studied as a source of the flavonoids, notably scutellarin, for product development. In cosmetics and personal care, breviscapine may be used as a natural antioxidant and skin-conditioning ingredient. In nutraceuticals and dietary supplement contexts, it may be used as a botanical extract subject to local regulations. In quality control and analytical settings, breviscapine serves as a reference material for flavonoid profiling and method development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.71
    methanol 0.66
    isopropanol 2.7
    water 0.08
    ethyl acetate 0.25
    n-propanol 3.9
    acetone 0.63
    n-butanol 1.2
    acetonitrile 0.17
    DMF 21.47
    toluene 0.04
    isobutanol 1.11
    1,4-dioxane 2.73
    methyl acetate 0.67
    THF 6.59
    2-butanone 1.52
    n-pentanol 0.45
    sec-butanol 2.7
    n-hexane 0.01
    ethylene glycol 16.29
    NMP 21.6
    cyclohexane 0.01
    DMSO 62.63
    n-butyl acetate 0.1
    n-octanol 0.28
    chloroform 0.0
    n-propyl acetate 0.12
    acetic acid 4.94
    dichloromethane 0.01
    cyclohexanone 0.95
    propylene glycol 26.45
    isopropyl acetate 0.15
    DMAc 33.95
    2-ethoxyethanol 13.72
    isopentanol 0.49
    n-heptane 0.02
    ethyl formate 0.22
    1,2-dichloroethane 0.02
    n-hexanol 0.19
    2-methoxyethanol 36.4
    isobutyl acetate 0.03
    tetrachloromethane 0.0
    n-pentyl acetate 0.19
    transcutol 11.61
    n-heptanol 0.38
    ethylbenzene 0.02
    MIBK 0.17
    2-propoxyethanol 5.93
    tert-butanol 1.55
    MTBE 0.28
    2-butoxyethanol 3.36
    propionic acid 3.1
    o-xylene 0.04
    formic acid 9.75
    diethyl ether 0.3
    m-xylene 0.03
    p-xylene 0.02
    chlorobenzene 0.01
    dimethyl carbonate 0.93
    n-octane 0.01
    formamide 13.06
    cyclopentanone 2.96
    2-pentanone 0.53
    anisole 0.08
    cyclopentyl methyl ether 0.76
    gamma-butyrolactone 3.9
    1-methoxy-2-propanol 28.5
    pyridine 0.83
    3-pentanone 0.43
    furfural 2.14
    n-dodecane 0.01
    diethylene glycol 13.22
    diisopropyl ether 0.05
    tert-amyl alcohol 1.32
    acetylacetone 0.7
    n-hexadecane 0.01
    acetophenone 0.12
    methyl propionate 1.01
    isopentyl acetate 0.08
    trichloroethylene 0.02
    n-nonanol 0.33
    cyclohexanol 0.76
    benzyl alcohol 0.23
    2-ethylhexanol 0.09
    isooctanol 0.21
    dipropyl ether 0.4
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.77
    propylene carbonate 0.37
    n-methylformamide 6.84
    2-pentanol 0.66
    n-pentane 0.01
    1-propoxy-2-propanol 4.07
    1-methoxy-2-propyl acetate 0.76
    2-(2-methoxypropoxy) propanol 2.9
    mesitylene 0.02
    ε-caprolactone 1.16
    p-cymene 0.02
    epichlorohydrin 1.38
    1,1,1-trichloroethane 0.0
    2-aminoethanol 18.89
    morpholine-4-carbaldehyde 19.96
    sulfolane 13.32
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.56
    n-hexyl acetate 0.21
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.22
    sec-butyl acetate 0.06
    tert-butyl acetate 0.21
    decalin 0.0
    glycerin 72.86
    diglyme 8.25
    acrylic acid 3.95
    isopropyl myristate 0.09
    n-butyric acid 1.06
    acetyl acetate 0.09
    di(2-ethylhexyl) phthalate 0.12
    ethyl propionate 0.15
    nitromethane 5.59
    1,2-diethoxyethane 0.75
    benzonitrile 0.04
    trioctyl phosphate 0.13
    1-bromopropane 0.02
    gamma-valerolactone 12.47
    n-decanol 0.23
    triethyl phosphate 0.11
    4-methyl-2-pentanol 0.15
    propionitrile 0.22
    vinylene carbonate 0.24
    1,1,2-trichlorotrifluoroethane 4.74
    DMS 0.23
    cumene 0.01
    2-octanol 0.22
    2-hexanone 0.19
    octyl acetate 0.17
    limonene 0.03
    1,2-dimethoxyethane 5.58
    ethyl orthosilicate 0.12
    tributyl phosphate 0.1
    diacetone alcohol 2.54
    N,N-dimethylaniline 0.1
    acrylonitrile 0.42
    aniline 0.24
    1,3-propanediol 13.84
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.04
    2-methyl-cyclohexyl acetate 0.08
    tetrabutyl urea 0.33
    diisobutyl methanol 0.06
    2-phenylethanol 0.13
    styrene 0.01
    dioctyl adipate 0.19
    dimethyl sulfate 2.33
    ethyl butyrate 0.14
    methyl lactate 5.3
    butyl lactate 0.71
    diethyl carbonate 0.08
    propanediol butyl ether 4.61
    triethyl orthoformate 0.26
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.49
    morpholine 9.31
    tert-butylamine 0.23
    n-dodecanol 0.15
    dimethoxymethane 6.72
    ethylene carbonate 0.19
    cyrene 3.64
    2-ethoxyethyl acetate 0.5
    2-ethylhexyl acetate 0.05
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.26
    dibutyl ether 0.21
    2,6-dimethyl-4-heptanol 0.06
    DEF 1.72
    dimethyl isosorbide 2.75
    tetrachloroethylene 0.03
    eugenol 0.69
    triacetin 0.57
    span 80 2.24
    1,4-butanediol 3.65
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.2
    methyl formate 2.57
    2-methyl-1-butanol 0.75
    n-decane 0.02
    butyronitrile 0.11
    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 0.01
    cyclopentanol 2.52
    tetrahydropyran 1.06
    tert-amyl methyl ether 0.38
    2,5,8-trioxanonane 6.2
    1-hexene 0.02
    2-isopropoxyethanol 3.72
    2,2,2-trifluoroethanol 2.06
    methyl butyrate 0.2

    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