Scoparone

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  • Identifiers

    CAS number
    120-08-1

    Molecular formula
    C11H10O4

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 78.93%
    Vanilla 60.17%
    Powdery 44.62%
    Phenolic 43.97%
    Creamy 42.91%
    Caramellic 38.82%
    Balsamic 38.58%
    Spicy 36.66%
    Nutty 35.38%
    Coumarinic 32.31%

     

    Flavor
    Bitter 59.74%
    Sweet 58.53%
    Vanilla 35.19%
    Woody 33.42%
    Balsam 33.17%
    Tonka 33.01%
    Creamy 30.98%
    Balsamic 28.6%
    Spice 28.11%
    Powdery 27.57%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    5.75 (weak acid)

    Molecular weight
    206.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    352°C

    Melting point expt.

    • 144 °C

    Flash point

    • 147.51 ˚C est.

  • Synonyms

    • Scoparone
    • 120-08-1
    • 6,7-DIMETHOXYCOUMARIN
    • 6,7-Dimethylesculetin
    • Escoparone
    • 6,7-Dimethoxy-2H-chromen-2-one
    • Scoparon
    • Esculetin dimethyl ether
    • Aesculetin dimethyl ether
    • 6,7-dimethoxychromen-2-one
    • Scopoletin methyl ether
    • o-Methylscopoletin
    • 6,7-Dimethoxy-2H-1-benzopyran-2-one
    • o-Methylisoscopoletin
    • o,o-Dimethylesculetin
    • 6,7-Dimethoxy-Coumarin
    • 6,7-Dimethoxybenzopyran-2-one
    • Esculetin 6,7-dimethyl ether
    • H5841PDT4Y
    • DTXSID10152640
    • CHEBI:9055
    • RefChem:181956
    • DTXCID7075131
    • 204-369-0
    • 2H-1-Benzopyran-2-one, 6,7-dimethoxy-
    • 6,7-Dimethoxy-2-benzopyrone
    • Dimethyl esculetin
    • Coumarin, 6,7-dimethoxy-
    • MFCD00006871
    • Benzopyran-2-one, 6,7-dimethoxy-
    • EINECS 204-369-0
    • BRN 0169572
    • UNII-H5841PDT4Y
    • Escoparone;
    • Scoparin?
    • Dimethylaesculetin
    • Scoparone (Standard)
    • Di-O-methyl-daphnetin
    • 6,7-dimethoxy coumarin
    • SCOPARONE [MI]
    • Maybridge4_003009
    • 5-18-03-00204 (Beilstein Handbook Reference)
    • SCHEMBL240777
    • 6,7-Dimethoxy-chromen-2-one
    • 6,7-Dimethoxycoumarin, 98%
    • CHEMBL325864
    • MEGxp0_001422
    • orb1305101
    • SCHEMBL8632474
    • 6,7-Dimethylesculetin (NIST)
    • SCHEMBL29714063
    • ACon1_002079
    • HY-N0228R
    • 6,7-Dimethoxy-Benzopyran-2-one
    • HMS1529I17
    • Scoparone (Escoparone, Scoparin)
    • HY-N0228
    • BDBM50361374
    • CCG-41207
    • MSK164127
    • s3613
    • STL193280
    • 6,7-Dimethoxy-2H-chromen-2-one #
    • AKOS000277541
    • EBC-617647
    • FS32317
    • AC-11197
    • AC-34006
    • BS-14810
    • Benzopyran-2-one, 6,7-dimethoxy- (9CI)
    • DB-041524
    • CS-0008271
    • NS00023901
    • ST50319943
    • 6,7-Dimethylesculetin, 6,7-Dimethoxycoumarin
    • C09311
    • 120S081
    • AA-504/21114056
    • SR-01000631300-1
    • BRD-K16835051-001-01-2
    • BRD-K16835051-001-02-0
    • Q15424761
    • 120-08-1

  • Applications

    Scoparone (CAS 120-08-1) is a naturally occurring furanocoumarin that is primarily used as an intermediate in the synthesis of psoralen-type derivatives and other photoactive agents in pharmaceutical and chemical manufacturing. It is studied for its photochemical properties as a potential photosensitizer in UV-driven reactions and for basic research on photochemistry. The compound also serves as an analytical reference standard in methods for identifying and quantifying furanocoumarins in botanicals and essential-oil matrices. In natural product chemistry, scoparone is evaluated as a component of plant extracts and is used to investigate structure–activity relationships within this chemical class. Its use is typically governed by regulatory constraints and formulation-specific limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.44
    methanol 5.21
    isopropanol 3.78
    water 0.04
    ethyl acetate 25.66
    n-propanol 3.83
    acetone 34.31
    n-butanol 3.92
    acetonitrile 27.15
    DMF 85.93
    toluene 6.01
    isobutanol 4.17
    1,4-dioxane 43.42
    methyl acetate 32.74
    THF 79.6
    2-butanone 25.57
    n-pentanol 4.97
    sec-butanol 4.44
    n-hexane 0.86
    ethylene glycol 3.97
    NMP 65.74
    cyclohexane 1.38
    DMSO 143.67
    n-butyl acetate 24.9
    n-octanol 5.3
    chloroform 50.36
    n-propyl acetate 27.17
    acetic acid 23.83
    dichloromethane 89.32
    cyclohexanone 40.5
    propylene glycol 1.54
    isopropyl acetate 17.86
    DMAc 93.09
    2-ethoxyethanol 23.24
    isopentanol 6.62
    n-heptane 1.56
    ethyl formate 18.51
    1,2-dichloroethane 71.93
    n-hexanol 7.5
    2-methoxyethanol 29.14
    isobutyl acetate 15.32
    tetrachloromethane 7.08
    n-pentyl acetate 14.65
    transcutol 59.91
    n-heptanol 5.33
    ethylbenzene 8.63
    MIBK 17.0
    2-propoxyethanol 26.16
    tert-butanol 12.59
    MTBE 14.16
    2-butoxyethanol 15.92
    propionic acid 11.4
    o-xylene 10.28
    formic acid 10.96
    diethyl ether 13.93
    m-xylene 6.78
    p-xylene 12.69
    chlorobenzene 16.03
    dimethyl carbonate 24.08
    n-octane 0.88
    formamide 33.05
    cyclopentanone 58.56
    2-pentanone 18.81
    anisole 26.73
    cyclopentyl methyl ether 24.22
    gamma-butyrolactone 79.33
    1-methoxy-2-propanol 16.83
    pyridine 34.39
    3-pentanone 21.76
    furfural 82.27
    n-dodecane 0.89
    diethylene glycol 26.78
    diisopropyl ether 5.84
    tert-amyl alcohol 10.86
    acetylacetone 40.28
    n-hexadecane 1.06
    acetophenone 32.79
    methyl propionate 25.01
    isopentyl acetate 23.52
    trichloroethylene 100.78
    n-nonanol 5.84
    cyclohexanol 7.91
    benzyl alcohol 16.36
    2-ethylhexanol 8.79
    isooctanol 5.68
    dipropyl ether 14.06
    1,2-dichlorobenzene 23.76
    ethyl lactate 13.52
    propylene carbonate 34.74
    n-methylformamide 27.1
    2-pentanol 3.59
    n-pentane 0.61
    1-propoxy-2-propanol 17.79
    1-methoxy-2-propyl acetate 28.8
    2-(2-methoxypropoxy) propanol 26.09
    mesitylene 5.56
    ε-caprolactone 37.85
    p-cymene 9.26
    epichlorohydrin 100.09
    1,1,1-trichloroethane 35.2
    2-aminoethanol 4.6
    morpholine-4-carbaldehyde 78.43
    sulfolane 109.19
    2,2,4-trimethylpentane 0.87
    2-methyltetrahydrofuran 38.78
    n-hexyl acetate 17.4
    isooctane 0.57
    2-(2-butoxyethoxy)ethanol 25.01
    sec-butyl acetate 16.92
    tert-butyl acetate 24.31
    decalin 2.03
    glycerin 7.44
    diglyme 68.83
    acrylic acid 14.68
    isopropyl myristate 9.04
    n-butyric acid 13.86
    acetyl acetate 22.36
    di(2-ethylhexyl) phthalate 11.32
    ethyl propionate 25.85
    nitromethane 83.64
    1,2-diethoxyethane 25.75
    benzonitrile 22.39
    trioctyl phosphate 7.37
    1-bromopropane 17.73
    gamma-valerolactone 73.7
    n-decanol 4.91
    triethyl phosphate 20.73
    4-methyl-2-pentanol 4.32
    propionitrile 17.72
    vinylene carbonate 36.05
    1,1,2-trichlorotrifluoroethane 58.42
    DMS 29.89
    cumene 8.12
    2-octanol 4.39
    2-hexanone 23.58
    octyl acetate 10.73
    limonene 11.34
    1,2-dimethoxyethane 76.54
    ethyl orthosilicate 18.09
    tributyl phosphate 10.34
    diacetone alcohol 26.09
    N,N-dimethylaniline 22.75
    acrylonitrile 29.22
    aniline 12.31
    1,3-propanediol 7.7
    bromobenzene 15.29
    dibromomethane 45.18
    1,1,2,2-tetrachloroethane 65.98
    2-methyl-cyclohexyl acetate 23.61
    tetrabutyl urea 15.45
    diisobutyl methanol 7.34
    2-phenylethanol 18.64
    styrene 8.58
    dioctyl adipate 15.79
    dimethyl sulfate 57.35
    ethyl butyrate 23.53
    methyl lactate 12.99
    butyl lactate 11.01
    diethyl carbonate 21.39
    propanediol butyl ether 9.91
    triethyl orthoformate 20.23
    p-tert-butyltoluene 8.38
    methyl 4-tert-butylbenzoate 25.91
    morpholine 38.07
    tert-butylamine 6.8
    n-dodecanol 4.22
    dimethoxymethane 52.41
    ethylene carbonate 28.43
    cyrene 31.96
    2-ethoxyethyl acetate 26.14
    2-ethylhexyl acetate 20.56
    1,2,4-trichlorobenzene 28.88
    4-methylpyridine 28.71
    dibutyl ether 10.7
    2,6-dimethyl-4-heptanol 7.34
    DEF 34.9
    dimethyl isosorbide 54.57
    tetrachloroethylene 49.25
    eugenol 24.75
    triacetin 25.11
    span 80 14.3
    1,4-butanediol 3.91
    1,1-dichloroethane 30.12
    2-methyl-1-pentanol 7.81
    methyl formate 30.58
    2-methyl-1-butanol 5.51
    n-decane 1.37
    butyronitrile 13.61
    3,7-dimethyl-1-octanol 7.32
    1-chlorooctane 5.8
    1-chlorotetradecane 2.97
    n-nonane 1.15
    undecane 1.07
    tert-butylcyclohexane 1.67
    cyclooctane 0.64
    cyclopentanol 9.49
    tetrahydropyran 23.01
    tert-amyl methyl ether 13.29
    2,5,8-trioxanonane 48.99
    1-hexene 3.79
    2-isopropoxyethanol 17.81
    2,2,2-trifluoroethanol 21.76
    methyl butyrate 31.5

    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