Scopoletin

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  • Identifiers

    CAS number
    92-61-5

    Molecular formula
    C10H8O4

    SMILES
    COC1=C(C=C2C(=C1)C=CC(=O)O2)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 67.78%
    Vanilla 59.36%
    Phenolic 53.66%
    Creamy 42.4%
    Caramellic 41.42%
    Balsamic 40.09%
    Burnt 38.68%
    Powdery 37.43%
    Spicy 34.36%
    Smoky 30.36%

     

    Flavor
    Sweet 67.4%
    Bitter 59.78%
    Vanilla 36.8%
    Creamy 35.58%
    Tonka 33.2%
    Woody 31.2%
    Balsamic 28.68%
    Balsam 28.4%
    Powdery 28.16%
    Caramel 27.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    6.8 (neutral)

    Molecular weight
    192.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    366°C

    Melting point expt.

    • 204 °C

    Flash point

    • 163.02 ˚C est.

  • Synonyms

    • scopoletin
    • 92-61-5
    • 7-Hydroxy-6-methoxy-2H-chromen-2-one
    • Gelseminic acid
    • 6-Methylesculetin
    • Murrayetin
    • Scopoletine
    • Scopoletol
    • Chrysatropic acid
    • 7-Hydroxy-6-methoxycoumarin
    • Escopoletin
    • 6-O-Methylesculetin
    • 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-
    • 6-Methoxy-7-hydroxycoumarin
    • 6-Methoxyumbelliferone
    • 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one
    • beta-Methylesculetin
    • Esculetin 6-methyl ether
    • 7-hydroxy-6-methoxychromen-2-one
    • Esculetin-6-methyl ether
    • Chrysotropic Acid
    • Acid, Gelseminic
    • Acid, Chrysotropic
    • COUMARIN, 7-HYDROXY-6-METHOXY-
    • KLF1HS0SXJ
    • DTXSID0075368
    • NSC-405647
    • CHEBI:17488
    • RefChem:49041
    • DTXCID5048766
    • 202-171-9
    • 7-Hydroxy-5-Methoxycoumarin
    • Methylesculetin
    • Buxuletin
    • Baogongteng B
    • .beta.-Methylesculetin
    • MFCD00006872
    • 7-hydroxy-6-methoxy-chromen-2-one
    • 7-hydroxy-6-methoxy-coumarin
    • NSC 405647
    • NSC405647
    • CHEMBL71851
    • Gelseminic acid;Chrysatropic acid
    • TNP00096
    • SMR000112541
    • CCRIS 3592
    • SR-01000841273
    • UNII-KLF1HS0SXJ
    • EINECS 202-171-9
    • BRN 0156296
    • Escopoletin;
    • Scopoletin?
    • Scopoletol;
    • b-Methylaesculetin
    • Chrysatropic acid;
    • T83
    • beta -methylesculetin
    • COPOLETIN
    • Scopoletin (Standard)
    • Scopoletin, >=99%
    • SCOPOLETIN [MI]
    • Prestwick0_000962
    • Prestwick1_000962
    • Prestwick2_000962
    • Prestwick3_000962
    • Spectrum2_001207
    • Spectrum3_001532
    • Spectrum4_001054
    • Spectrum5_000654
    • Aesculetin 6-methyl ether
    • Aesculetin 6-methyl ether;
    • SCOPOLETIN [USP-RS]
    • BIDD:PXR0125
    • BSPBio_000963
    • BSPBio_002944
    • KBioGR_001348
    • 5-18-03-00203 (Beilstein Handbook Reference)
    • MLS002154074
    • MLS002472878
    • DivK1c_000720
    • SCHEMBL147702
    • SPECTRUM1502242
    • 7-hydroxy 6-methoxy coumarine
    • SPBio_000994
    • SPBio_002884
    • Scopoletin, analytical standard
    • BPBio1_001061
    • MEGxp0_001192
    • orb1304772
    • SCHEMBL29712325
    • ACon1_000143
    • HMS502D22
    • HY-N0342R
    • KBio1_000720
    • KBio3_002444
    • NINDS_000720
    • HMS1571A05
    • HMS1921N16
    • HMS2098A05
    • HMS2268G04
    • HMS3885K10
    • HMS5082O19
    • ALBB-023369
    • HY-N0342
    • MSK40126
    • 7-hydroxy-6-methoxychromen-2-oneEE
    • 6-methoxy-7-oxidanyl-chromen-2-one
    • BDBM50156693
    • CCG-39140
    • s3881
    • STL570289
    • TD8126
    • AKOS000277133
    • CS-5791
    • EBC-221148
    • FS09783
    • CAS-92-61-5
    • IDI1_000720
    • 7-hydroxy-6-methoxy-1-benzopyran-2-one
    • NCGC00016349-01
    • NCGC00016349-02
    • NCGC00016349-03
    • NCGC00016349-04
    • NCGC00016349-05
    • NCGC00016349-06
    • NCGC00016349-07
    • NCGC00016349-08
    • 92-61-5

  • Applications

    Scopoletin (CAS 92-61-5) is a natural coumarin derivative commonly used as a fragrance component and synthetic intermediate for generating other coumarin-based materials in perfumery and cosmetics; it is also studied and used in analytical applications as a fluorescent probe and sensor in chemical analysis; additionally, scopoletin serves as a useful intermediate for the synthesis of coumarin derivatives employed in industrial applications, including coatings and polymeric materials; and it is studied in agricultural and plant science as a natural product with relevance to plant biology and agrochemical research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.43
    methanol 9.77
    isopropanol 8.1
    water 0.06
    ethyl acetate 15.98
    n-propanol 7.29
    acetone 40.41
    n-butanol 7.32
    acetonitrile 16.58
    DMF 135.39
    toluene 2.29
    isobutanol 7.24
    1,4-dioxane 47.75
    methyl acetate 26.05
    THF 118.96
    2-butanone 27.48
    n-pentanol 8.16
    sec-butanol 8.14
    n-hexane 0.2
    ethylene glycol 7.86
    NMP 64.25
    cyclohexane 0.19
    DMSO 235.71
    n-butyl acetate 13.99
    n-octanol 7.16
    chloroform 2.15
    n-propyl acetate 19.34
    acetic acid 18.33
    dichloromethane 8.45
    cyclohexanone 30.77
    propylene glycol 3.63
    isopropyl acetate 11.71
    DMAc 115.49
    2-ethoxyethanol 43.23
    isopentanol 11.41
    n-heptane 0.89
    ethyl formate 11.17
    1,2-dichloroethane 13.41
    n-hexanol 9.15
    2-methoxyethanol 62.64
    isobutyl acetate 10.45
    tetrachloromethane 0.47
    n-pentyl acetate 11.32
    transcutol 89.64
    n-heptanol 7.54
    ethylbenzene 3.12
    MIBK 16.19
    2-propoxyethanol 35.92
    tert-butanol 29.69
    MTBE 14.75
    2-butoxyethanol 21.35
    propionic acid 9.62
    o-xylene 4.09
    formic acid 13.91
    diethyl ether 10.94
    m-xylene 3.44
    p-xylene 4.91
    chlorobenzene 3.59
    dimethyl carbonate 18.05
    n-octane 0.51
    formamide 48.9
    cyclopentanone 55.6
    2-pentanone 19.21
    anisole 16.21
    cyclopentyl methyl ether 23.01
    gamma-butyrolactone 64.2
    1-methoxy-2-propanol 36.13
    pyridine 21.74
    3-pentanone 16.27
    furfural 52.09
    n-dodecane 0.65
    diethylene glycol 39.96
    diisopropyl ether 3.75
    tert-amyl alcohol 18.31
    acetylacetone 33.66
    n-hexadecane 0.75
    acetophenone 20.9
    methyl propionate 20.06
    isopentyl acetate 15.19
    trichloroethylene 15.51
    n-nonanol 7.97
    cyclohexanol 8.82
    benzyl alcohol 14.48
    2-ethylhexanol 8.53
    isooctanol 7.72
    dipropyl ether 12.07
    1,2-dichlorobenzene 5.2
    ethyl lactate 12.78
    propylene carbonate 18.84
    n-methylformamide 38.72
    2-pentanol 6.04
    n-pentane 0.15
    1-propoxy-2-propanol 24.03
    1-methoxy-2-propyl acetate 23.05
    2-(2-methoxypropoxy) propanol 30.48
    mesitylene 2.66
    ε-caprolactone 25.87
    p-cymene 4.89
    epichlorohydrin 78.12
    1,1,1-trichloroethane 4.01
    2-aminoethanol 9.05
    morpholine-4-carbaldehyde 82.79
    sulfolane 92.81
    2,2,4-trimethylpentane 0.38
    2-methyltetrahydrofuran 37.54
    n-hexyl acetate 14.19
    isooctane 0.29
    2-(2-butoxyethoxy)ethanol 35.72
    sec-butyl acetate 11.3
    tert-butyl acetate 19.18
    decalin 0.52
    glycerin 15.66
    diglyme 77.51
    acrylic acid 10.38
    isopropyl myristate 8.41
    n-butyric acid 10.7
    acetyl acetate 10.38
    di(2-ethylhexyl) phthalate 9.08
    ethyl propionate 16.78
    nitromethane 69.53
    1,2-diethoxyethane 28.12
    benzonitrile 13.17
    trioctyl phosphate 6.94
    1-bromopropane 3.83
    gamma-valerolactone 72.09
    n-decanol 6.79
    triethyl phosphate 12.11
    4-methyl-2-pentanol 6.28
    propionitrile 13.37
    vinylene carbonate 18.12
    1,1,2-trichlorotrifluoroethane 33.5
    DMS 17.48
    cumene 3.35
    2-octanol 5.86
    2-hexanone 21.25
    octyl acetate 9.98
    limonene 6.32
    1,2-dimethoxyethane 95.41
    ethyl orthosilicate 11.04
    tributyl phosphate 8.24
    diacetone alcohol 34.63
    N,N-dimethylaniline 15.46
    acrylonitrile 21.08
    aniline 8.69
    1,3-propanediol 17.52
    bromobenzene 2.58
    dibromomethane 3.03
    1,1,2,2-tetrachloroethane 11.62
    2-methyl-cyclohexyl acetate 15.25
    tetrabutyl urea 14.06
    diisobutyl methanol 7.3
    2-phenylethanol 14.09
    styrene 2.96
    dioctyl adipate 13.42
    dimethyl sulfate 41.94
    ethyl butyrate 14.29
    methyl lactate 14.75
    butyl lactate 10.65
    diethyl carbonate 11.1
    propanediol butyl ether 16.7
    triethyl orthoformate 13.82
    p-tert-butyltoluene 4.58
    methyl 4-tert-butylbenzoate 21.58
    morpholine 49.92
    tert-butylamine 9.94
    n-dodecanol 5.68
    dimethoxymethane 75.96
    ethylene carbonate 14.61
    cyrene 31.67
    2-ethoxyethyl acetate 20.64
    2-ethylhexyl acetate 11.74
    1,2,4-trichlorobenzene 7.5
    4-methylpyridine 19.96
    dibutyl ether 10.57
    2,6-dimethyl-4-heptanol 7.3
    DEF 32.03
    dimethyl isosorbide 51.71
    tetrachloroethylene 6.58
    eugenol 21.8
    triacetin 20.3
    span 80 17.08
    1,4-butanediol 7.78
    1,1-dichloroethane 4.43
    2-methyl-1-pentanol 10.36
    methyl formate 34.6
    2-methyl-1-butanol 9.01
    n-decane 0.95
    butyronitrile 10.85
    3,7-dimethyl-1-octanol 8.44
    1-chlorooctane 3.91
    1-chlorotetradecane 2.15
    n-nonane 0.76
    undecane 0.78
    tert-butylcyclohexane 0.58
    cyclooctane 0.15
    cyclopentanol 11.95
    tetrahydropyran 21.12
    tert-amyl methyl ether 13.2
    2,5,8-trioxanonane 59.1
    1-hexene 1.52
    2-isopropoxyethanol 28.15
    2,2,2-trifluoroethanol 12.62
    methyl butyrate 21.24

    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