6-(3-Ethoxy-3-methyl-1-buten-1-yl)-7-methoxy-2H-1-benzopyran-2-one

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  • Identifiers

    CAS number
    86682-61-3

    Molecular formula
    C17H20O4

    SMILES
    CCOC(C)(C)C=CC1=C(C=C2C(=C1)C=CC(=O)O2)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 48.11%
    Floral 46.48%
    Sweet 38.75%
    Spicy 37.68%
    Woody 35.78%
    Herbal 33.81%
    Powdery 29.03%
    Dry 26.97%
    Berry 26.09%
    Balsamic 23.65%

     

    Flavor
    Bitter 58.2%
    Herbal 27.65%
    Floral 23.06%
    Woody 22.92%
    Spice 20.54%
    Heather 19.6%
    Parsley 19.5%
    Broom 19.49%
    Genet 19.29%
    Lovage 18.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.44 (neutral)

    Molecular weight
    288.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    429°C

    Flash point

    • 184.22 ˚C est.

  • Synonyms

    • DTXSID501166731
    • 6-(3-Ethoxy-3-methyl-1-buten-1-yl)-7-methoxy-2H-1-benzopyran-2-one
    • 6-(3-Ethoxy-3-methylbut-1-en-1-yl)-7-methoxy-2H-1-benzopyran-2-one
    • 86682-61-3
    • 86682-61-3

  • Applications

    6-(3-Ethoxy-3-methyl-1-buten-1-yl)-7-methoxy-2H-1-benzopyran-2-one (CAS 86682-61-3) is a substituted coumarin derivative that is commonly evaluated for fragrance applications; in perfumery it can act as an odorant or fragrance intermediate; in cosmetics and personal care it may be used as a fragrance additive; in the flavor industry it may serve as an aroma ingredient; in industrial manufacturing it serves as an intermediate in the synthesis of more complex coumarin-based molecules for pharmaceutical and agrochemical research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 53.09
    methanol 50.85
    isopropanol 35.27
    water 0.1
    ethyl acetate 89.58
    n-propanol 43.45
    acetone 120.68
    n-butanol 34.7
    acetonitrile 74.69
    DMF 397.63
    toluene 32.09
    isobutanol 33.78
    1,4-dioxane 164.87
    methyl acetate 112.05
    THF 292.37
    2-butanone 100.54
    n-pentanol 28.22
    sec-butanol 33.7
    n-hexane 1.54
    ethylene glycol 18.02
    NMP 332.69
    cyclohexane 2.71
    DMSO 356.45
    n-butyl acetate 48.87
    n-octanol 7.29
    chloroform 373.3
    n-propyl acetate 49.54
    acetic acid 146.81
    dichloromethane 423.21
    cyclohexanone 132.6
    propylene glycol 24.34
    isopropyl acetate 50.25
    DMAc 580.09
    2-ethoxyethanol 99.81
    isopentanol 34.3
    n-heptane 1.02
    ethyl formate 45.76
    1,2-dichloroethane 249.53
    n-hexanol 20.96
    2-methoxyethanol 154.11
    isobutyl acetate 38.65
    tetrachloromethane 16.72
    n-pentyl acetate 23.78
    transcutol 419.04
    n-heptanol 9.53
    ethylbenzene 16.31
    MIBK 43.71
    2-propoxyethanol 92.85
    tert-butanol 46.7
    MTBE 58.05
    2-butoxyethanol 40.64
    propionic acid 67.29
    o-xylene 21.61
    formic acid 56.32
    diethyl ether 56.62
    m-xylene 21.84
    p-xylene 25.32
    chlorobenzene 66.27
    dimethyl carbonate 79.31
    n-octane 0.47
    formamide 105.22
    cyclopentanone 176.95
    2-pentanone 68.22
    anisole 68.81
    cyclopentyl methyl ether 89.4
    gamma-butyrolactone 227.47
    1-methoxy-2-propanol 101.74
    pyridine 131.05
    3-pentanone 76.74
    furfural 191.86
    n-dodecane 0.55
    diethylene glycol 87.01
    diisopropyl ether 13.55
    tert-amyl alcohol 42.55
    acetylacetone 114.14
    n-hexadecane 0.66
    acetophenone 69.34
    methyl propionate 104.24
    isopentyl acetate 50.6
    trichloroethylene 480.65
    n-nonanol 8.17
    cyclohexanol 38.04
    benzyl alcohol 51.09
    2-ethylhexanol 15.61
    isooctanol 9.79
    dipropyl ether 24.39
    1,2-dichlorobenzene 69.02
    ethyl lactate 32.45
    propylene carbonate 97.53
    n-methylformamide 111.79
    2-pentanol 18.76
    n-pentane 1.18
    1-propoxy-2-propanol 52.79
    1-methoxy-2-propyl acetate 81.57
    2-(2-methoxypropoxy) propanol 75.5
    mesitylene 11.69
    ε-caprolactone 124.05
    p-cymene 11.39
    epichlorohydrin 350.94
    1,1,1-trichloroethane 123.0
    2-aminoethanol 36.28
    morpholine-4-carbaldehyde 299.95
    sulfolane 254.22
    2,2,4-trimethylpentane 2.02
    2-methyltetrahydrofuran 144.72
    n-hexyl acetate 31.76
    isooctane 1.04
    2-(2-butoxyethoxy)ethanol 81.9
    sec-butyl acetate 37.37
    tert-butyl acetate 53.95
    decalin 2.62
    glycerin 51.84
    diglyme 198.34
    acrylic acid 75.69
    isopropyl myristate 14.39
    n-butyric acid 66.18
    acetyl acetate 72.66
    di(2-ethylhexyl) phthalate 22.0
    ethyl propionate 53.3
    nitromethane 272.95
    1,2-diethoxyethane 91.42
    benzonitrile 54.24
    trioctyl phosphate 11.43
    1-bromopropane 77.2
    gamma-valerolactone 262.63
    n-decanol 6.08
    triethyl phosphate 33.39
    4-methyl-2-pentanol 14.87
    propionitrile 47.84
    vinylene carbonate 104.18
    1,1,2-trichlorotrifluoroethane 216.06
    DMS 76.89
    cumene 12.82
    2-octanol 5.7
    2-hexanone 48.38
    octyl acetate 17.61
    limonene 14.89
    1,2-dimethoxyethane 176.55
    ethyl orthosilicate 31.86
    tributyl phosphate 20.05
    diacetone alcohol 66.06
    N,N-dimethylaniline 48.49
    acrylonitrile 72.29
    aniline 63.29
    1,3-propanediol 52.37
    bromobenzene 65.38
    dibromomethane 202.42
    1,1,2,2-tetrachloroethane 342.92
    2-methyl-cyclohexyl acetate 44.61
    tetrabutyl urea 27.24
    diisobutyl methanol 11.32
    2-phenylethanol 42.44
    styrene 22.16
    dioctyl adipate 32.72
    dimethyl sulfate 153.07
    ethyl butyrate 42.66
    methyl lactate 53.39
    butyl lactate 26.07
    diethyl carbonate 39.32
    propanediol butyl ether 33.61
    triethyl orthoformate 38.77
    p-tert-butyltoluene 10.7
    methyl 4-tert-butylbenzoate 50.9
    morpholine 217.58
    tert-butylamine 23.5
    n-dodecanol 4.95
    dimethoxymethane 191.34
    ethylene carbonate 84.06
    cyrene 74.92
    2-ethoxyethyl acetate 62.61
    2-ethylhexyl acetate 42.61
    1,2,4-trichlorobenzene 95.38
    4-methylpyridine 136.61
    dibutyl ether 17.09
    2,6-dimethyl-4-heptanol 11.32
    DEF 128.68
    dimethyl isosorbide 134.16
    tetrachloroethylene 158.35
    eugenol 48.58
    triacetin 64.41
    span 80 40.79
    1,4-butanediol 21.3
    1,1-dichloroethane 155.06
    2-methyl-1-pentanol 33.34
    methyl formate 88.46
    2-methyl-1-butanol 34.55
    n-decane 0.89
    butyronitrile 41.6
    3,7-dimethyl-1-octanol 12.0
    1-chlorooctane 5.64
    1-chlorotetradecane 2.64
    n-nonane 0.72
    undecane 0.68
    tert-butylcyclohexane 2.28
    cyclooctane 0.78
    cyclopentanol 45.76
    tetrahydropyran 111.06
    tert-amyl methyl ether 46.59
    2,5,8-trioxanonane 144.9
    1-hexene 9.82
    2-isopropoxyethanol 63.59
    2,2,2-trifluoroethanol 62.27
    methyl butyrate 64.41

    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