2H-1-Benzopyran-2-one, 8-((2S)-2-hydroxy-3-methyl-3-butenyl)-5,7-dimethoxy-

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  • Identifiers

    CAS number
    77790-53-5

    Molecular formula
    C16H18O5

    SMILES
    CC(=C)[C@H](CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 47.15%
    Vanilla 33.43%
    Fruity 31.6%
    Powdery 27.32%
    Floral 26.86%
    Spicy 26.63%
    Creamy 25.79%
    Odorless 25.54%
    Woody 25.21%
    Dry 25.17%

     

    Flavor
    Bitter 73.1%
    Odorless 27.1%
    Bland 23.97%
    Parsley 19.69%
    Cedarleaf 19.15%
    Sweet-like 18.91%
    Heather 18.6%
    Lovage 18.56%
    Broom 18.42%
    Ethyl benzoate 18.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.79 (neutral)

    Molecular weight
    290.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    478°C

    Flash point

    • 180.58 ˚C est.

  • Synonyms

    • 77790-53-5
    • 2H-1-Benzopyran-2-one, 8-((2S)-2-hydroxy-3-methyl-3-butenyl)-5,7-dimethoxy-
    • DTXSID40228408
    • RefChem:90090
    • DTXCID20150899
    • CHEMBL3426683
    • 8-[(2S)-2-Hydroxy-3-methylbut-3-en-1-yl]-5,7-dimethoxy-2H-1-benzopyran-2-one
    • 77790-53-5

  • Applications

    2H-1-Benzopyran-2-one, 8-((2S)-2-hydroxy-3-methyl-3-butenyl)-5,7-dimethoxy-, CAS 77790-53-5 is a substituted coumarin derivative with practical applications in several industries. In perfumery and cosmetics, it is used as an odorant, contributing sweet and vanilla-like notes and may serve as a fixing agent in formulations. It is also evaluated as a flavor/aroma ingredient in food processing or beverages within regulatory limits. Additionally, it can function as an intermediate in the synthesis of fine chemicals or pharmaceuticals and may be encountered in other industrial fragrance formulations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.49
    methanol 17.6
    isopropanol 10.61
    water 0.01
    ethyl acetate 20.02
    n-propanol 12.83
    acetone 38.32
    n-butanol 9.69
    acetonitrile 17.33
    DMF 143.92
    toluene 4.76
    isobutanol 9.75
    1,4-dioxane 53.54
    methyl acetate 37.11
    THF 139.74
    2-butanone 39.08
    n-pentanol 7.45
    sec-butanol 8.84
    n-hexane 0.06
    ethylene glycol 6.27
    NMP 112.53
    cyclohexane 0.24
    DMSO 152.01
    n-butyl acetate 11.37
    n-octanol 2.61
    chloroform 39.92
    n-propyl acetate 15.1
    acetic acid 58.86
    dichloromethane 55.15
    cyclohexanone 57.83
    propylene glycol 6.21
    isopropyl acetate 11.48
    DMAc 212.11
    2-ethoxyethanol 38.58
    isopentanol 11.58
    n-heptane 0.08
    ethyl formate 18.43
    1,2-dichloroethane 39.4
    n-hexanol 5.62
    2-methoxyethanol 73.14
    isobutyl acetate 9.64
    tetrachloromethane 2.08
    n-pentyl acetate 7.3
    transcutol 81.91
    n-heptanol 3.86
    ethylbenzene 3.02
    MIBK 12.15
    2-propoxyethanol 34.43
    tert-butanol 17.52
    MTBE 7.82
    2-butoxyethanol 19.92
    propionic acid 20.4
    o-xylene 3.99
    formic acid 22.41
    diethyl ether 5.67
    m-xylene 3.15
    p-xylene 5.53
    chlorobenzene 11.18
    dimethyl carbonate 21.75
    n-octane 0.06
    formamide 43.97
    cyclopentanone 91.63
    2-pentanone 19.31
    anisole 15.29
    cyclopentyl methyl ether 21.33
    gamma-butyrolactone 97.17
    1-methoxy-2-propanol 36.19
    pyridine 61.52
    3-pentanone 15.6
    furfural 84.25
    n-dodecane 0.09
    diethylene glycol 35.24
    diisopropyl ether 1.18
    tert-amyl alcohol 12.27
    acetylacetone 35.94
    n-hexadecane 0.11
    acetophenone 22.98
    methyl propionate 24.5
    isopentyl acetate 13.55
    trichloroethylene 88.08
    n-nonanol 3.13
    cyclohexanol 11.54
    benzyl alcohol 21.52
    2-ethylhexanol 4.43
    isooctanol 3.79
    dipropyl ether 3.85
    1,2-dichlorobenzene 11.94
    ethyl lactate 11.42
    propylene carbonate 36.47
    n-methylformamide 44.09
    2-pentanol 4.34
    n-pentane 0.05
    1-propoxy-2-propanol 17.53
    1-methoxy-2-propyl acetate 22.59
    2-(2-methoxypropoxy) propanol 24.87
    mesitylene 1.71
    ε-caprolactone 46.15
    p-cymene 2.63
    epichlorohydrin 134.0
    1,1,1-trichloroethane 15.32
    2-aminoethanol 12.21
    morpholine-4-carbaldehyde 113.28
    sulfolane 108.7
    2,2,4-trimethylpentane 0.14
    2-methyltetrahydrofuran 46.77
    n-hexyl acetate 8.73
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 29.57
    sec-butyl acetate 9.49
    tert-butyl acetate 13.49
    decalin 0.27
    glycerin 19.02
    diglyme 69.41
    acrylic acid 25.15
    isopropyl myristate 3.91
    n-butyric acid 24.09
    acetyl acetate 17.32
    di(2-ethylhexyl) phthalate 8.45
    ethyl propionate 13.33
    nitromethane 107.47
    1,2-diethoxyethane 14.42
    benzonitrile 18.37
    trioctyl phosphate 4.57
    1-bromopropane 6.74
    gamma-valerolactone 132.06
    n-decanol 2.38
    triethyl phosphate 9.61
    4-methyl-2-pentanol 3.65
    propionitrile 15.49
    vinylene carbonate 34.95
    1,1,2-trichlorotrifluoroethane 84.49
    DMS 17.06
    cumene 2.32
    2-octanol 1.96
    2-hexanone 15.05
    octyl acetate 5.38
    limonene 3.05
    1,2-dimethoxyethane 67.57
    ethyl orthosilicate 8.8
    tributyl phosphate 6.12
    diacetone alcohol 27.87
    N,N-dimethylaniline 11.54
    acrylonitrile 25.83
    aniline 17.72
    1,3-propanediol 24.47
    bromobenzene 8.35
    dibromomethane 18.46
    1,1,2,2-tetrachloroethane 59.03
    2-methyl-cyclohexyl acetate 13.69
    tetrabutyl urea 9.7
    diisobutyl methanol 2.98
    2-phenylethanol 17.12
    styrene 3.76
    dioctyl adipate 9.67
    dimethyl sulfate 42.39
    ethyl butyrate 10.81
    methyl lactate 18.31
    butyl lactate 9.89
    diethyl carbonate 9.84
    propanediol butyl ether 13.53
    triethyl orthoformate 9.7
    p-tert-butyltoluene 2.21
    methyl 4-tert-butylbenzoate 18.15
    morpholine 81.49
    tert-butylamine 4.86
    n-dodecanol 1.79
    dimethoxymethane 63.42
    ethylene carbonate 27.65
    cyrene 33.19
    2-ethoxyethyl acetate 18.39
    2-ethylhexyl acetate 9.91
    1,2,4-trichlorobenzene 19.31
    4-methylpyridine 44.08
    dibutyl ether 2.98
    2,6-dimethyl-4-heptanol 2.98
    DEF 37.1
    dimethyl isosorbide 46.31
    tetrachloroethylene 32.62
    eugenol 20.61
    triacetin 16.57
    span 80 15.5
    1,4-butanediol 7.44
    1,1-dichloroethane 17.8
    2-methyl-1-pentanol 9.43
    methyl formate 41.49
    2-methyl-1-butanol 9.99
    n-decane 0.13
    butyronitrile 11.94
    3,7-dimethyl-1-octanol 3.76
    1-chlorooctane 1.07
    1-chlorotetradecane 0.55
    n-nonane 0.08
    undecane 0.11
    tert-butylcyclohexane 0.22
    cyclooctane 0.06
    cyclopentanol 17.76
    tetrahydropyran 29.53
    tert-amyl methyl ether 6.31
    2,5,8-trioxanonane 48.24
    1-hexene 0.65
    2-isopropoxyethanol 22.19
    2,2,2-trifluoroethanol 21.88
    methyl butyrate 21.6

    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