Scoparin

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  • Identifiers

    CAS number
    301-16-6

    Molecular formula
    C22H22O11

    SMILES
    COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 70.52%
    Vanilla 39.1%
    Phenolic 36.72%
    Sweet 28.52%
    Burnt 24.2%
    Milky 23.86%
    Smoky 23.4%
    Creamy 22.6%
    Savory 21.4%
    Balsamic 20.74%

     

    Flavor
    Bitter 81.63%
    Odorless 34.28%
    Bland 31.44%
    Sweet-like 25.91%
    Cedarleaf 20.31%
    Parsley 19.91%
    Eugenol 19.89%
    Lovage 19.51%
    Very mild 19.3%
    Mild 19.25%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    7.71 (neutral)

    Molecular weight
    462.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4189°C

    Flash point

    • 304.08 ˚C est.

  • Synonyms

    • Scoparin
    • Scoparoside
    • 301-16-6
    • Scoparine
    • Chrysoeriol 8-C-glucoside
    • UNII-DR3Y9P779Q
    • DR3Y9P779Q
    • NSC 167408
    • NSC-167408
    • 4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
    • RefChem:49413
    • 8-C-beta-D-GLUCOPYRANOSYLCHRYSOERIOL
    • SCOPARIN [MI]
    • SCHEMBL993192
    • orb2299293
    • CHEBI:177069
    • FS-8592
    • 8-C-.BETA.-D-GLUCOPYRANOSYLCHRYSOERIOL
    • Q27276557
    • 4H-1-Benzopyran-4-one, 8-.beta.-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
    • 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
    • 301-16-6

  • Applications

    Scoparin (CAS 301-16-6) is primarily encountered as a natural product and chemical intermediate with potential applications in fragrance and cosmetics; in perfumery, it can function as an aroma component, and in cosmetics/personal care it may be used as an aroma ingredient or as an intermediate in formulation development; it can also serve as an intermediate in organic synthesis for specific specialty chemicals and pharmaceutical-related intermediates; in research settings, it is used as a reference material for analytical method development and as a starting point for synthetic routes, with its use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.86
    methanol 4.07
    isopropanol 0.35
    water 0.05
    ethyl acetate 0.04
    n-propanol 1.04
    acetone 0.27
    n-butanol 0.3
    acetonitrile 0.05
    DMF 16.5
    toluene 0.01
    isobutanol 0.24
    1,4-dioxane 0.78
    methyl acetate 0.12
    THF 1.25
    2-butanone 0.35
    n-pentanol 0.15
    sec-butanol 0.37
    n-hexane 0.0
    ethylene glycol 13.14
    NMP 15.92
    cyclohexane 0.0
    DMSO 37.47
    n-butyl acetate 0.03
    n-octanol 0.12
    chloroform 0.01
    n-propyl acetate 0.04
    acetic acid 3.55
    dichloromethane 0.01
    cyclohexanone 0.41
    propylene glycol 12.52
    isopropyl acetate 0.02
    DMAc 13.63
    2-ethoxyethanol 5.72
    isopentanol 0.12
    n-heptane 0.01
    ethyl formate 0.12
    1,2-dichloroethane 0.02
    n-hexanol 0.08
    2-methoxyethanol 26.67
    isobutyl acetate 0.01
    tetrachloromethane 0.0
    n-pentyl acetate 0.07
    transcutol 6.17
    n-heptanol 0.17
    ethylbenzene 0.0
    MIBK 0.05
    2-propoxyethanol 2.73
    tert-butanol 0.16
    MTBE 0.04
    2-butoxyethanol 2.09
    propionic acid 0.97
    o-xylene 0.01
    formic acid 16.53
    diethyl ether 0.06
    m-xylene 0.01
    p-xylene 0.01
    chlorobenzene 0.0
    dimethyl carbonate 0.28
    n-octane 0.0
    formamide 14.21
    cyclopentanone 0.94
    2-pentanone 0.11
    anisole 0.03
    cyclopentyl methyl ether 0.13
    gamma-butyrolactone 1.33
    1-methoxy-2-propanol 9.87
    pyridine 0.24
    3-pentanone 0.09
    furfural 1.28
    n-dodecane 0.0
    diethylene glycol 8.27
    diisopropyl ether 0.01
    tert-amyl alcohol 0.19
    acetylacetone 0.19
    n-hexadecane 0.0
    acetophenone 0.05
    methyl propionate 0.18
    isopentyl acetate 0.03
    trichloroethylene 0.02
    n-nonanol 0.14
    cyclohexanol 0.16
    benzyl alcohol 0.11
    2-ethylhexanol 0.03
    isooctanol 0.09
    dipropyl ether 0.07
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.39
    propylene carbonate 0.18
    n-methylformamide 6.07
    2-pentanol 0.1
    n-pentane 0.0
    1-propoxy-2-propanol 1.24
    1-methoxy-2-propyl acetate 0.26
    2-(2-methoxypropoxy) propanol 1.75
    mesitylene 0.0
    ε-caprolactone 0.45
    p-cymene 0.01
    epichlorohydrin 0.63
    1,1,1-trichloroethane 0.0
    2-aminoethanol 13.09
    morpholine-4-carbaldehyde 13.03
    sulfolane 7.75
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.24
    n-hexyl acetate 0.09
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 2.81
    sec-butyl acetate 0.02
    tert-butyl acetate 0.04
    decalin 0.0
    glycerin 43.61
    diglyme 4.6
    acrylic acid 1.82
    isopropyl myristate 0.03
    n-butyric acid 0.34
    acetyl acetate 0.03
    di(2-ethylhexyl) phthalate 0.1
    ethyl propionate 0.04
    nitromethane 2.85
    1,2-diethoxyethane 0.2
    benzonitrile 0.02
    trioctyl phosphate 0.08
    1-bromopropane 0.01
    gamma-valerolactone 6.24
    n-decanol 0.08
    triethyl phosphate 0.07
    4-methyl-2-pentanol 0.03
    propionitrile 0.06
    vinylene carbonate 0.17
    1,1,2-trichlorotrifluoroethane 4.26
    DMS 0.12
    cumene 0.0
    2-octanol 0.07
    2-hexanone 0.07
    octyl acetate 0.07
    limonene 0.01
    1,2-dimethoxyethane 2.3
    ethyl orthosilicate 0.05
    tributyl phosphate 0.07
    diacetone alcohol 0.6
    N,N-dimethylaniline 0.04
    acrylonitrile 0.16
    aniline 0.05
    1,3-propanediol 7.29
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.03
    2-methyl-cyclohexyl acetate 0.04
    tetrabutyl urea 0.19
    diisobutyl methanol 0.02
    2-phenylethanol 0.07
    styrene 0.0
    dioctyl adipate 0.11
    dimethyl sulfate 1.19
    ethyl butyrate 0.04
    methyl lactate 2.31
    butyl lactate 0.42
    diethyl carbonate 0.03
    propanediol butyl ether 2.86
    triethyl orthoformate 0.09
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.31
    morpholine 2.52
    tert-butylamine 0.03
    n-dodecanol 0.05
    dimethoxymethane 2.89
    ethylene carbonate 0.11
    cyrene 2.75
    2-ethoxyethyl acetate 0.22
    2-ethylhexyl acetate 0.02
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.07
    dibutyl ether 0.05
    2,6-dimethyl-4-heptanol 0.02
    DEF 0.53
    dimethyl isosorbide 1.67
    tetrachloroethylene 0.03
    eugenol 0.53
    triacetin 0.31
    span 80 1.42
    1,4-butanediol 1.59
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.08
    methyl formate 2.18
    2-methyl-1-butanol 0.18
    n-decane 0.0
    butyronitrile 0.03
    3,7-dimethyl-1-octanol 0.05
    1-chlorooctane 0.01
    1-chlorotetradecane 0.0
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.43
    tetrahydropyran 0.21
    tert-amyl methyl ether 0.05
    2,5,8-trioxanonane 3.33
    1-hexene 0.01
    2-isopropoxyethanol 1.13
    2,2,2-trifluoroethanol 1.17
    methyl butyrate 0.07

    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