Isoscopoletin

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  • Identifiers

    CAS number
    776-86-3

    Molecular formula
    C10H8O4

    SMILES
    COC1=C(C=C2C=CC(=O)OC2=C1)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 66.41%
    Vanilla 59.49%
    Phenolic 54.14%
    Creamy 42.13%
    Caramellic 40.92%
    Balsamic 40.45%
    Burnt 38.97%
    Powdery 38.24%
    Spicy 34.24%
    Smoky 30.33%

     

    Flavor
    Bitter 63.62%
    Sweet 62.93%
    Vanilla 36.11%
    Creamy 33.81%
    Tonka 31.78%
    Woody 29.79%
    Balsamic 27.75%
    Powdery 27.41%
    Balsam 27.35%
    Coconut 26.21%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.41 (neutral)

    Molecular weight
    192.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    362°C

    Flash point

    • 164.73 ˚C est.

  • Synonyms

    • Isoscopoletin
    • 776-86-3
    • 6-Hydroxy-7-methoxycoumarin
    • 6-hydroxy-7-methoxychromen-2-one
    • 7-Methoxyesculetin
    • CHEBI:81484
    • DTXSID40228266
    • RefChem:149962
    • DTXCID60150757
    • 212-282-4
    • 6-hydroxy-7-methoxy-2H-chromen-2-one
    • 2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-
    • 6-hydroxy-7-methoxy-chromen-2-one
    • MFCD00016976
    • CHEMBL390320
    • 6-Hydroxy-7-methoxy-2H-1-benzopyran-2-one
    • 7-Methoxyesculetin; 6-Hydroxy-7-methoxycoumarin
    • isoscopoletion
    • Isoscopoletin?
    • 6-Hydroxy-7-methoxy-2-benzopyrone
    • EINECS 212-282-4
    • Isoscopoletin (Standard)
    • Esculetin, 7-methyl ether
    • 6-Hydroxy-7-methylcoumarin
    • orb1303713
    • SCHEMBL2790887
    • SCHEMBL30640526
    • HY-N1365R
    • HY-N1365
    • BDBM50206008
    • MSK164487
    • s9255
    • AKOS016009381
    • CCG-208436
    • EBC-616521
    • FI67110
    • NCGC00163577-01
    • NCGC00163577-02
    • AC-35017
    • BS-48652
    • ST096993
    • DB-333568
    • CS-0016774
    • NS00037942
    • C18079
    • 776H863
    • AN-308/21259006
    • SR-05000002254
    • SR-05000002254-2
    • Q27155412
    • 776-86-3

  • Applications

    Isoscopoletin (CAS 776-86-3) is typically used as an intermediate in organic synthesis within the coumarin family and serves as a building block for derivatives in pharmaceutical and agrochemical development. In perfumery and flavor applications, it may act as a fragrance/odorant component or aroma precursor, while in cosmetics and personal care it is encountered as an intermediate in fragrance formulations. In polymer and plastics chemistry, it can be pursued as a precursor for functionalized monomers or crosslinkers based on the coumarin framework. It also appears as a specialty chemical intermediate in industrial manufacturing. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.05
    methanol 12.79
    isopropanol 8.58
    water 0.07
    ethyl acetate 13.98
    n-propanol 8.14
    acetone 29.95
    n-butanol 7.27
    acetonitrile 13.67
    DMF 97.86
    toluene 2.92
    isobutanol 6.44
    1,4-dioxane 40.0
    methyl acetate 23.58
    THF 98.63
    2-butanone 28.02
    n-pentanol 5.63
    sec-butanol 8.68
    n-hexane 0.14
    ethylene glycol 8.21
    NMP 52.2
    cyclohexane 0.26
    DMSO 198.88
    n-butyl acetate 11.24
    n-octanol 3.03
    chloroform 3.3
    n-propyl acetate 11.76
    acetic acid 16.62
    dichloromethane 8.65
    cyclohexanone 20.95
    propylene glycol 3.37
    isopropyl acetate 9.75
    DMAc 100.67
    2-ethoxyethanol 32.16
    isopentanol 10.14
    n-heptane 0.33
    ethyl formate 10.05
    1,2-dichloroethane 13.4
    n-hexanol 5.9
    2-methoxyethanol 59.69
    isobutyl acetate 4.82
    tetrachloromethane 0.85
    n-pentyl acetate 6.36
    transcutol 94.2
    n-heptanol 3.56
    ethylbenzene 2.52
    MIBK 12.14
    2-propoxyethanol 26.36
    tert-butanol 24.13
    MTBE 14.59
    2-butoxyethanol 13.65
    propionic acid 8.53
    o-xylene 4.16
    formic acid 18.5
    diethyl ether 13.99
    m-xylene 2.64
    p-xylene 3.58
    chlorobenzene 3.09
    dimethyl carbonate 14.99
    n-octane 0.15
    formamide 58.23
    cyclopentanone 35.64
    2-pentanone 16.38
    anisole 15.77
    cyclopentyl methyl ether 17.23
    gamma-butyrolactone 42.75
    1-methoxy-2-propanol 31.86
    pyridine 20.79
    3-pentanone 15.13
    furfural 43.54
    n-dodecane 0.18
    diethylene glycol 33.69
    diisopropyl ether 3.11
    tert-amyl alcohol 17.92
    acetylacetone 24.56
    n-hexadecane 0.22
    acetophenone 16.06
    methyl propionate 16.96
    isopentyl acetate 11.31
    trichloroethylene 16.97
    n-nonanol 3.48
    cyclohexanol 7.39
    benzyl alcohol 10.82
    2-ethylhexanol 5.29
    isooctanol 3.42
    dipropyl ether 7.27
    1,2-dichlorobenzene 4.67
    ethyl lactate 8.0
    propylene carbonate 13.48
    n-methylformamide 34.84
    2-pentanol 5.42
    n-pentane 0.15
    1-propoxy-2-propanol 16.57
    1-methoxy-2-propyl acetate 19.21
    2-(2-methoxypropoxy) propanol 24.01
    mesitylene 1.89
    ε-caprolactone 18.53
    p-cymene 3.49
    epichlorohydrin 58.87
    1,1,1-trichloroethane 4.2
    2-aminoethanol 10.07
    morpholine-4-carbaldehyde 62.91
    sulfolane 65.52
    2,2,4-trimethylpentane 0.3
    2-methyltetrahydrofuran 31.99
    n-hexyl acetate 8.31
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 27.49
    sec-butyl acetate 7.38
    tert-butyl acetate 16.15
    decalin 0.39
    glycerin 12.83
    diglyme 69.7
    acrylic acid 9.52
    isopropyl myristate 4.28
    n-butyric acid 9.6
    acetyl acetate 8.8
    di(2-ethylhexyl) phthalate 5.81
    ethyl propionate 12.66
    nitromethane 59.16
    1,2-diethoxyethane 20.64
    benzonitrile 9.16
    trioctyl phosphate 3.7
    1-bromopropane 4.44
    gamma-valerolactone 48.4
    n-decanol 2.81
    triethyl phosphate 9.4
    4-methyl-2-pentanol 4.56
    propionitrile 10.43
    vinylene carbonate 12.98
    1,1,2-trichlorotrifluoroethane 30.51
    DMS 13.32
    cumene 2.57
    2-octanol 2.37
    2-hexanone 13.56
    octyl acetate 5.37
    limonene 4.46
    1,2-dimethoxyethane 81.79
    ethyl orthosilicate 8.25
    tributyl phosphate 5.07
    diacetone alcohol 29.04
    N,N-dimethylaniline 12.69
    acrylonitrile 15.66
    aniline 8.64
    1,3-propanediol 17.25
    bromobenzene 2.2
    dibromomethane 3.99
    1,1,2,2-tetrachloroethane 12.57
    2-methyl-cyclohexyl acetate 10.47
    tetrabutyl urea 8.29
    diisobutyl methanol 4.22
    2-phenylethanol 11.05
    styrene 2.7
    dioctyl adipate 7.74
    dimethyl sulfate 34.91
    ethyl butyrate 11.09
    methyl lactate 11.94
    butyl lactate 6.88
    diethyl carbonate 9.2
    propanediol butyl ether 9.89
    triethyl orthoformate 9.98
    p-tert-butyltoluene 3.38
    methyl 4-tert-butylbenzoate 15.12
    morpholine 46.89
    tert-butylamine 8.74
    n-dodecanol 2.2
    dimethoxymethane 61.07
    ethylene carbonate 10.51
    cyrene 20.55
    2-ethoxyethyl acetate 14.13
    2-ethylhexyl acetate 8.55
    1,2,4-trichlorobenzene 6.65
    4-methylpyridine 16.07
    dibutyl ether 5.41
    2,6-dimethyl-4-heptanol 4.22
    DEF 27.4
    dimethyl isosorbide 40.73
    tetrachloroethylene 9.74
    eugenol 15.08
    triacetin 13.18
    span 80 10.85
    1,4-butanediol 5.32
    1,1-dichloroethane 4.29
    2-methyl-1-pentanol 7.32
    methyl formate 27.51
    2-methyl-1-butanol 8.36
    n-decane 0.29
    butyronitrile 8.11
    3,7-dimethyl-1-octanol 4.45
    1-chlorooctane 1.62
    1-chlorotetradecane 0.77
    n-nonane 0.22
    undecane 0.23
    tert-butylcyclohexane 0.37
    cyclooctane 0.12
    cyclopentanol 8.58
    tetrahydropyran 19.26
    tert-amyl methyl ether 13.46
    2,5,8-trioxanonane 48.52
    1-hexene 1.14
    2-isopropoxyethanol 18.77
    2,2,2-trifluoroethanol 11.63
    methyl butyrate 16.27

    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