7-(Acetyloxy)-6-methoxy-2H-1-benzopyran-2-one

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  • Identifiers

    CAS number
    56795-51-8

    Molecular formula
    C12H10O5

    SMILES
    CC(=O)OC1=C(C=C2C=CC(=O)OC2=C1)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 50.05%
    Vanilla 46.45%
    Sweet 44.74%
    Phenolic 41.42%
    Powdery 38.71%
    Creamy 37.62%
    Caramellic 36.42%
    Balsamic 36.06%
    Berry 35.4%
    Burnt 34.31%

     

    Flavor
    Sweet 72.81%
    Woody 40.0%
    Powdery 36.79%
    Creamy 35.24%
    Bitter 34.43%
    Vanilla 33.0%
    Balsam 29.05%
    Spice 28.75%
    Balsamic 27.17%
    Tobacco 26.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    6.41 (neutral)

    Molecular weight
    234.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    363°C

    Melting point expt.

    • 177 °C

    Flash point

    • 171.42 ˚C est.

  • Synonyms

    • 56795-51-8
    • DTXSID001254533
    • 7-(Acetyloxy)-6-methoxy-2H-1-benzopyran-2-one
    • RefChem:1074341
    • DTXCID901685294
    • Scopoletin acetate
    • 6-Methoxy-2-oxo-2H-chromen-7-yl acetate
    • 7-Acetoxy-6-methoxycoumarin
    • (6-methoxy-2-oxochromen-7-yl) acetate
    • Scopoletinacetate
    • Scopoletin, O-acetyl-
    • orb1684231
    • CHEBI:174194
    • HYCLWDHZALFLJV-UHFFFAOYSA-N
    • GCA79551
    • HY-N1254
    • EX-A15202
    • AKOS022184761
    • DA-57744
    • FS-10025
    • CS-0016657
    • 6-Methoxy-2-oxo-2H-1-benzopyran-7-yl acetate
    • 56795-51-8

  • Applications

    7-(Acetyloxy)-6-methoxy-2H-1-benzopyran-2-one (CAS 56795-51-8), a substituted coumarin, is primarily used as a chemical intermediate and building block in fragrance chemistry, where it may act as an aroma precursor or odor note; it is also evaluated for potential use in flavor applications as an aroma-related ingredient; in cosmetics and personal care, it can serve as a fragrance component in formulations; in household products, it may contribute as a scent constituent; and in industrial manufacturing and pharmaceutical research, it is encountered as an intermediate for the synthesis of more complex coumarin derivatives, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.1
    methanol 10.9
    isopropanol 5.51
    water 0.13
    ethyl acetate 21.48
    n-propanol 5.37
    acetone 62.75
    n-butanol 4.72
    acetonitrile 29.87
    DMF 168.35
    toluene 4.6
    isobutanol 4.98
    1,4-dioxane 68.37
    methyl acetate 42.88
    THF 122.04
    2-butanone 33.01
    n-pentanol 5.11
    sec-butanol 5.46
    n-hexane 0.26
    ethylene glycol 5.82
    NMP 142.96
    cyclohexane 0.26
    DMSO 264.52
    n-butyl acetate 16.69
    n-octanol 4.37
    chloroform 10.37
    n-propyl acetate 23.07
    acetic acid 23.96
    dichloromethane 32.36
    cyclohexanone 45.9
    propylene glycol 2.8
    isopropyl acetate 11.93
    DMAc 205.07
    2-ethoxyethanol 31.71
    isopentanol 6.46
    n-heptane 0.37
    ethyl formate 21.44
    1,2-dichloroethane 27.29
    n-hexanol 4.0
    2-methoxyethanol 50.15
    isobutyl acetate 12.82
    tetrachloromethane 0.73
    n-pentyl acetate 9.34
    transcutol 73.27
    n-heptanol 3.6
    ethylbenzene 5.15
    MIBK 12.93
    2-propoxyethanol 27.99
    tert-butanol 12.36
    MTBE 9.96
    2-butoxyethanol 14.26
    propionic acid 12.59
    o-xylene 5.57
    formic acid 20.68
    diethyl ether 11.19
    m-xylene 4.04
    p-xylene 8.69
    chlorobenzene 8.72
    dimethyl carbonate 27.98
    n-octane 0.27
    formamide 50.89
    cyclopentanone 77.8
    2-pentanone 18.78
    anisole 23.63
    cyclopentyl methyl ether 23.66
    gamma-butyrolactone 109.36
    1-methoxy-2-propanol 23.45
    pyridine 41.64
    3-pentanone 19.28
    furfural 90.86
    n-dodecane 0.44
    diethylene glycol 33.26
    diisopropyl ether 2.59
    tert-amyl alcohol 9.71
    acetylacetone 41.45
    n-hexadecane 0.53
    acetophenone 29.17
    methyl propionate 28.1
    isopentyl acetate 16.46
    trichloroethylene 40.02
    n-nonanol 4.93
    cyclohexanol 7.72
    benzyl alcohol 18.15
    2-ethylhexanol 5.26
    isooctanol 3.82
    dipropyl ether 9.92
    1,2-dichlorobenzene 10.38
    ethyl lactate 13.41
    propylene carbonate 34.04
    n-methylformamide 47.08
    2-pentanol 3.18
    n-pentane 0.13
    1-propoxy-2-propanol 17.06
    1-methoxy-2-propyl acetate 24.21
    2-(2-methoxypropoxy) propanol 29.07
    mesitylene 2.49
    ε-caprolactone 39.86
    p-cymene 4.78
    epichlorohydrin 109.94
    1,1,1-trichloroethane 8.42
    2-aminoethanol 6.9
    morpholine-4-carbaldehyde 132.52
    sulfolane 125.44
    2,2,4-trimethylpentane 0.24
    2-methyltetrahydrofuran 44.12
    n-hexyl acetate 12.8
    isooctane 0.13
    2-(2-butoxyethoxy)ethanol 28.56
    sec-butyl acetate 12.89
    tert-butyl acetate 16.29
    decalin 0.63
    glycerin 11.07
    diglyme 67.35
    acrylic acid 15.49
    isopropyl myristate 7.65
    n-butyric acid 11.41
    acetyl acetate 16.03
    di(2-ethylhexyl) phthalate 10.25
    ethyl propionate 21.94
    nitromethane 107.4
    1,2-diethoxyethane 25.54
    benzonitrile 20.77
    trioctyl phosphate 6.07
    1-bromopropane 7.46
    gamma-valerolactone 117.81
    n-decanol 4.32
    triethyl phosphate 15.2
    4-methyl-2-pentanol 2.97
    propionitrile 17.26
    vinylene carbonate 35.41
    1,1,2-trichlorotrifluoroethane 43.23
    DMS 26.05
    cumene 4.44
    2-octanol 2.94
    2-hexanone 21.78
    octyl acetate 9.3
    limonene 5.48
    1,2-dimethoxyethane 103.47
    ethyl orthosilicate 13.2
    tributyl phosphate 8.83
    diacetone alcohol 22.91
    N,N-dimethylaniline 19.71
    acrylonitrile 30.12
    aniline 12.68
    1,3-propanediol 11.34
    bromobenzene 7.17
    dibromomethane 11.8
    1,1,2,2-tetrachloroethane 25.92
    2-methyl-cyclohexyl acetate 17.81
    tetrabutyl urea 15.3
    diisobutyl methanol 4.28
    2-phenylethanol 13.58
    styrene 5.92
    dioctyl adipate 14.34
    dimethyl sulfate 62.71
    ethyl butyrate 17.6
    methyl lactate 17.08
    butyl lactate 9.22
    diethyl carbonate 15.57
    propanediol butyl ether 10.93
    triethyl orthoformate 15.74
    p-tert-butyltoluene 3.93
    methyl 4-tert-butylbenzoate 22.18
    morpholine 61.39
    tert-butylamine 4.68
    n-dodecanol 3.68
    dimethoxymethane 80.3
    ethylene carbonate 27.68
    cyrene 34.03
    2-ethoxyethyl acetate 19.48
    2-ethylhexyl acetate 13.7
    1,2,4-trichlorobenzene 14.37
    4-methylpyridine 39.44
    dibutyl ether 9.04
    2,6-dimethyl-4-heptanol 4.28
    DEF 41.93
    dimethyl isosorbide 55.71
    tetrachloroethylene 12.87
    eugenol 22.14
    triacetin 22.1
    span 80 14.47
    1,4-butanediol 5.82
    1,1-dichloroethane 10.79
    2-methyl-1-pentanol 6.69
    methyl formate 55.11
    2-methyl-1-butanol 5.75
    n-decane 0.63
    butyronitrile 12.46
    3,7-dimethyl-1-octanol 5.62
    1-chlorooctane 2.99
    1-chlorotetradecane 1.7
    n-nonane 0.48
    undecane 0.52
    tert-butylcyclohexane 0.51
    cyclooctane 0.12
    cyclopentanol 10.84
    tetrahydropyran 25.25
    tert-amyl methyl ether 9.85
    2,5,8-trioxanonane 54.05
    1-hexene 2.06
    2-isopropoxyethanol 19.66
    2,2,2-trifluoroethanol 17.27
    methyl butyrate 29.49

    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