Scopolin

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  • Identifiers

    CAS number
    531-44-2

    Molecular formula
    C16H18O9

    SMILES
    COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 64.89%
    Vanilla 43.93%
    Sweet 35.64%
    Milky 28.95%
    Caramellic 27.05%
    Creamy 26.29%
    Phenolic 20.83%
    Dairy 20.76%
    Savory 20.31%
    Burnt 20.11%

     

    Flavor
    Bitter 73.26%
    Odorless 31.62%
    Bland 30.58%
    Sweet-like 26.85%
    Sweet 21.42%
    Very mild 21.29%
    Eugenol 20.55%
    Cedarleaf 20.16%
    Naphthalic 20.14%
    Parsley 20.13%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.1

    pKa est.
    6.61 (neutral)

    Molecular weight
    354.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1641°C

    Flash point

    • 254.89 ˚C est.

  • Synonyms

    • Scopolin
    • 531-44-2
    • Scopoloside
    • Scopoletin 7-glucoside
    • DTXSID20967621
    • 1Y49270PY8
    • CHEBI:16065
    • NSC-404560
    • 6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside
    • 2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6-methoxy-
    • 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
    • 6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-2-one
    • RefChem:49047
    • DTXCID801764471
    • Murrayin
    • Scopoletin 7-O-Glucoside
    • 7beta-D-Glucopyranosyloxy-6-methoxycumarin
    • CHEMBL225024
    • MFCD02259444
    • UNII-1Y49270PY8
    • scopoletin-glucoside
    • Scopolin (Standard)
    • NSC 404560
    • SCOPOLIN [MI]
    • 2H-1-Benzopyran-2-one, 7-(.beta.-D-glucopyranosyloxy)-6-methoxy-
    • orb1303604
    • SCHEMBL1674804
    • HY-N0341R
    • scopoletin-7-O-beta-D-glucoside
    • WLZ4750
    • HY-N0341
    • BDBM50428428
    • MSK159035
    • s3262
    • AKOS032962035
    • EBC-470062
    • FS65518
    • 6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
    • AC-34148
    • DA-67495
    • MS-25509
    • 7-O-.BETA.-GLUCOPYRANOSYLSCOPOLETIN
    • SCOPOLETIN 7-O-beta-D-GLUCOPYRANOSIDE
    • CS-0008900
    • C01527
    • SCOPOLETIN 7-O-.BETA.-D-GLUCOPYRANOSIDE
    • 6-METHOXYCOUMARIN 7-O-.BETA.-D-GLUCOSIDE
    • Q15426984
    • 6-METHOXY-7-(.BETA.-D-GLUCOPYRANOSYLOXY)COUMARIN
    • 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-6-METHOXYCOUMARIN
    • 6-Methoxy-2-oxo-2H-1-benzopyran-7-yl beta-D-glucopyranoside
    • 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
    • 531-44-2

  • Applications

    Scopolin, a glycoside of scopoletin and a member of the coumarin family, is primarily considered in phytochemical research and quality control of herbal materials; it serves as an analytical reference standard for HPLC/LC-MS analyses and as a chemical marker for evaluating botanical extracts; it is studied as a precursor or intermediate in the synthesis of coumarin glycoside derivatives in medicinal chemistry research; it is explored for potential cosmetic and personal care applications based on the coumarin glycoside scaffold; it can be used as a quality marker in agricultural/herbal product processing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.26
    methanol 7.96
    isopropanol 4.87
    water 1.64
    ethyl acetate 0.55
    n-propanol 5.38
    acetone 3.26
    n-butanol 3.19
    acetonitrile 1.02
    DMF 67.44
    toluene 0.16
    isobutanol 1.87
    1,4-dioxane 7.0
    methyl acetate 1.14
    THF 17.54
    2-butanone 2.3
    n-pentanol 1.33
    sec-butanol 3.51
    n-hexane 0.03
    ethylene glycol 32.04
    NMP 45.97
    cyclohexane 0.07
    DMSO 276.19
    n-butyl acetate 0.3
    n-octanol 1.11
    chloroform 0.05
    n-propyl acetate 0.36
    acetic acid 22.35
    dichloromethane 0.12
    cyclohexanone 4.14
    propylene glycol 19.1
    isopropyl acetate 0.4
    DMAc 76.26
    2-ethoxyethanol 24.26
    isopentanol 1.76
    n-heptane 0.12
    ethyl formate 1.01
    1,2-dichloroethane 0.24
    n-hexanol 0.85
    2-methoxyethanol 65.78
    isobutyl acetate 0.16
    tetrachloromethane 0.03
    n-pentyl acetate 0.62
    transcutol 29.55
    n-heptanol 1.46
    ethylbenzene 0.08
    MIBK 0.67
    2-propoxyethanol 9.96
    tert-butanol 3.29
    MTBE 0.68
    2-butoxyethanol 6.7
    propionic acid 4.3
    o-xylene 0.2
    formic acid 65.35
    diethyl ether 0.84
    m-xylene 0.14
    p-xylene 0.12
    chlorobenzene 0.06
    dimethyl carbonate 2.36
    n-octane 0.07
    formamide 84.78
    cyclopentanone 8.04
    2-pentanone 1.29
    anisole 0.43
    cyclopentyl methyl ether 2.26
    gamma-butyrolactone 10.23
    1-methoxy-2-propanol 31.14
    pyridine 2.49
    3-pentanone 1.07
    furfural 8.01
    n-dodecane 0.05
    diethylene glycol 24.78
    diisopropyl ether 0.18
    tert-amyl alcohol 2.84
    acetylacetone 2.52
    n-hexadecane 0.06
    acetophenone 0.91
    methyl propionate 1.58
    isopentyl acetate 0.38
    trichloroethylene 0.28
    n-nonanol 1.26
    cyclohexanol 2.59
    benzyl alcohol 1.31
    2-ethylhexanol 0.5
    isooctanol 0.96
    dipropyl ether 1.03
    1,2-dichlorobenzene 0.07
    ethyl lactate 1.89
    propylene carbonate 1.8
    n-methylformamide 21.36
    2-pentanol 1.49
    n-pentane 0.04
    1-propoxy-2-propanol 5.63
    1-methoxy-2-propyl acetate 1.77
    2-(2-methoxypropoxy) propanol 7.2
    mesitylene 0.1
    ε-caprolactone 3.73
    p-cymene 0.16
    epichlorohydrin 5.37
    1,1,1-trichloroethane 0.05
    2-aminoethanol 26.66
    morpholine-4-carbaldehyde 42.37
    sulfolane 36.81
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 3.55
    n-hexyl acetate 0.87
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 10.67
    sec-butyl acetate 0.22
    tert-butyl acetate 0.67
    decalin 0.03
    glycerin 62.5
    diglyme 19.66
    acrylic acid 6.97
    isopropyl myristate 0.45
    n-butyric acid 2.8
    acetyl acetate 0.48
    di(2-ethylhexyl) phthalate 0.83
    ethyl propionate 0.42
    nitromethane 22.4
    1,2-diethoxyethane 2.29
    benzonitrile 0.42
    trioctyl phosphate 0.7
    1-bromopropane 0.11
    gamma-valerolactone 23.81
    n-decanol 0.95
    triethyl phosphate 0.72
    4-methyl-2-pentanol 0.53
    propionitrile 0.65
    vinylene carbonate 1.44
    1,1,2-trichlorotrifluoroethane 13.07
    DMS 0.98
    cumene 0.07
    2-octanol 0.78
    2-hexanone 0.6
    octyl acetate 0.76
    limonene 0.27
    1,2-dimethoxyethane 15.05
    ethyl orthosilicate 0.67
    tributyl phosphate 0.65
    diacetone alcohol 5.06
    N,N-dimethylaniline 0.61
    acrylonitrile 1.37
    aniline 0.91
    1,3-propanediol 29.2
    bromobenzene 0.03
    dibromomethane 0.06
    1,1,2,2-tetrachloroethane 0.38
    2-methyl-cyclohexyl acetate 0.64
    tetrabutyl urea 1.84
    diisobutyl methanol 0.41
    2-phenylethanol 0.94
    styrene 0.08
    dioctyl adipate 1.09
    dimethyl sulfate 7.84
    ethyl butyrate 0.5
    methyl lactate 8.1
    butyl lactate 1.7
    diethyl carbonate 0.41
    propanediol butyl ether 7.23
    triethyl orthoformate 0.94
    p-tert-butyltoluene 0.16
    methyl 4-tert-butylbenzoate 2.63
    morpholine 17.35
    tert-butylamine 0.69
    n-dodecanol 0.67
    dimethoxymethane 16.83
    ethylene carbonate 1.19
    cyrene 9.67
    2-ethoxyethyl acetate 1.58
    2-ethylhexyl acetate 0.27
    1,2,4-trichlorobenzene 0.15
    4-methylpyridine 1.06
    dibutyl ether 0.73
    2,6-dimethyl-4-heptanol 0.41
    DEF 5.9
    dimethyl isosorbide 8.49
    tetrachloroethylene 0.3
    eugenol 3.08
    triacetin 2.19
    span 80 5.07
    1,4-butanediol 8.86
    1,1-dichloroethane 0.06
    2-methyl-1-pentanol 0.85
    methyl formate 9.71
    2-methyl-1-butanol 1.82
    n-decane 0.11
    butyronitrile 0.53
    3,7-dimethyl-1-octanol 0.64
    1-chlorooctane 0.23
    1-chlorotetradecane 0.11
    n-nonane 0.09
    undecane 0.07
    tert-butylcyclohexane 0.02
    cyclooctane 0.04
    cyclopentanol 5.03
    tetrahydropyran 2.83
    tert-amyl methyl ether 0.93
    2,5,8-trioxanonane 16.0
    1-hexene 0.08
    2-isopropoxyethanol 7.3
    2,2,2-trifluoroethanol 9.52
    methyl butyrate 0.66

    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