2-Butenoic acid, 3-methyl-, (8S,9R)-8,9-dihydro-8-[1-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-methylethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl ester

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  • Identifiers

    CAS number
    96608-82-1

    Molecular formula
    C28H26O8

    SMILES
    CC(=CC(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C=C/C4=CC=C(C=C4)O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 40.84%
    Balsamic 33.51%
    Odorless 32.76%
    Sweet 32.3%
    Floral 30.9%
    Spicy 28.01%
    Herbal 27.64%
    Berry 24.39%
    Grape 24.38%
    Phenolic 23.02%

     

    Flavor
    Bitter 82.32%
    Odorless 31.73%
    Bland 23.66%
    Heather 19.6%
    Broom 19.37%
    Genet 19.03%
    Lovage 19.01%
    Parsley 19.0%
    Cedarleaf 18.8%
    Ethyl benzoate 18.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    7.29 (neutral)

    Molecular weight
    490.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    674°C

    Flash point

    • 265.23 ˚C est.

  • Synonyms

    • DTXSID001099434
    • 2-Butenoic acid, 3-methyl-, (8S,9R)-8,9-dihydro-8-[1-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-methylethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl ester
    • 96608-82-1
    • 96608-82-1

  • Applications

    Chemical name: 2-Butenoic acid, 3-methyl-, (8S,9R)-8,9-dihydro-8-[1-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-methylethyl]-2-oxo-2H-furo[2,3-h]-1-benzopyran-9-yl ester; CAS 96608-82-1 is a specialized chemical typically used as an intermediate in pharmaceutical synthesis, serving as a building block for complex natural-product-like scaffolds and derivatized coumarin-type compounds. It is also evaluated as a specialty intermediate in agrochemical research and may be employed as a fragrance or cosmetic component in fragrance chemistry, as well as a functional monomer or additive for UV-curable coatings, inks, and adhesives; in polymer chemistry it can act as a niche monomer or stabilizing unit, subject to regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.83
    methanol 47.65
    isopropanol 13.03
    water 0.09
    ethyl acetate 39.0
    n-propanol 24.94
    acetone 104.53
    n-butanol 15.49
    acetonitrile 29.18
    DMF 324.15
    toluene 12.78
    isobutanol 15.54
    1,4-dioxane 85.02
    methyl acetate 63.17
    THF 234.59
    2-butanone 76.35
    n-pentanol 15.41
    sec-butanol 15.37
    n-hexane 0.46
    ethylene glycol 14.35
    NMP 366.05
    cyclohexane 0.53
    DMSO 270.23
    n-butyl acetate 20.17
    n-octanol 8.26
    chloroform 140.02
    n-propyl acetate 28.52
    acetic acid 162.15
    dichloromethane 125.18
    cyclohexanone 107.56
    propylene glycol 23.48
    isopropyl acetate 21.24
    DMAc 398.58
    2-ethoxyethanol 61.65
    isopentanol 12.2
    n-heptane 0.46
    ethyl formate 30.97
    1,2-dichloroethane 62.36
    n-hexanol 7.16
    2-methoxyethanol 109.36
    isobutyl acetate 18.91
    tetrachloromethane 6.09
    n-pentyl acetate 22.33
    transcutol 163.07
    n-heptanol 8.53
    ethylbenzene 5.51
    MIBK 21.86
    2-propoxyethanol 69.02
    tert-butanol 12.75
    MTBE 11.81
    2-butoxyethanol 38.12
    propionic acid 67.22
    o-xylene 6.64
    formic acid 74.04
    diethyl ether 15.64
    m-xylene 6.16
    p-xylene 8.25
    chlorobenzene 22.28
    dimethyl carbonate 75.85
    n-octane 0.33
    formamide 90.28
    cyclopentanone 184.57
    2-pentanone 43.49
    anisole 21.08
    cyclopentyl methyl ether 40.15
    gamma-butyrolactone 257.92
    1-methoxy-2-propanol 84.65
    pyridine 82.51
    3-pentanone 42.12
    furfural 133.51
    n-dodecane 0.49
    diethylene glycol 59.64
    diisopropyl ether 2.81
    tert-amyl alcohol 14.77
    acetylacetone 76.64
    n-hexadecane 0.56
    acetophenone 37.67
    methyl propionate 70.61
    isopentyl acetate 19.16
    trichloroethylene 175.46
    n-nonanol 9.08
    cyclohexanol 15.85
    benzyl alcohol 28.2
    2-ethylhexanol 6.18
    isooctanol 7.72
    dipropyl ether 11.73
    1,2-dichlorobenzene 21.81
    ethyl lactate 29.29
    propylene carbonate 83.08
    n-methylformamide 121.54
    2-pentanol 8.4
    n-pentane 0.39
    1-propoxy-2-propanol 45.92
    1-methoxy-2-propyl acetate 44.76
    2-(2-methoxypropoxy) propanol 50.62
    mesitylene 2.81
    ε-caprolactone 94.28
    p-cymene 3.67
    epichlorohydrin 218.87
    1,1,1-trichloroethane 37.45
    2-aminoethanol 27.69
    morpholine-4-carbaldehyde 252.01
    sulfolane 333.18
    2,2,4-trimethylpentane 0.36
    2-methyltetrahydrofuran 64.32
    n-hexyl acetate 25.22
    isooctane 0.18
    2-(2-butoxyethoxy)ethanol 59.05
    sec-butyl acetate 17.53
    tert-butyl acetate 22.58
    decalin 0.55
    glycerin 50.06
    diglyme 103.31
    acrylic acid 86.14
    isopropyl myristate 10.88
    n-butyric acid 52.97
    acetyl acetate 32.99
    di(2-ethylhexyl) phthalate 17.23
    ethyl propionate 28.24
    nitromethane 274.79
    1,2-diethoxyethane 35.33
    benzonitrile 27.21
    trioctyl phosphate 11.37
    1-bromopropane 20.24
    gamma-valerolactone 285.85
    n-decanol 6.67
    triethyl phosphate 16.12
    4-methyl-2-pentanol 5.55
    propionitrile 29.42
    vinylene carbonate 91.23
    1,1,2-trichlorotrifluoroethane 163.6
    DMS 42.73
    cumene 3.62
    2-octanol 5.92
    2-hexanone 32.57
    octyl acetate 15.61
    limonene 4.57
    1,2-dimethoxyethane 85.68
    ethyl orthosilicate 14.05
    tributyl phosphate 14.12
    diacetone alcohol 41.49
    N,N-dimethylaniline 17.06
    acrylonitrile 56.13
    aniline 25.51
    1,3-propanediol 31.44
    bromobenzene 20.95
    dibromomethane 57.92
    1,1,2,2-tetrachloroethane 125.73
    2-methyl-cyclohexyl acetate 20.75
    tetrabutyl urea 23.19
    diisobutyl methanol 4.17
    2-phenylethanol 20.27
    styrene 7.25
    dioctyl adipate 23.95
    dimethyl sulfate 141.77
    ethyl butyrate 19.22
    methyl lactate 66.02
    butyl lactate 29.09
    diethyl carbonate 15.24
    propanediol butyl ether 39.57
    triethyl orthoformate 19.8
    p-tert-butyltoluene 3.2
    methyl 4-tert-butylbenzoate 37.05
    morpholine 106.25
    tert-butylamine 4.07
    n-dodecanol 4.79
    dimethoxymethane 147.58
    ethylene carbonate 65.02
    cyrene 74.35
    2-ethoxyethyl acetate 44.31
    2-ethylhexyl acetate 15.28
    1,2,4-trichlorobenzene 39.45
    4-methylpyridine 63.42
    dibutyl ether 10.5
    2,6-dimethyl-4-heptanol 4.17
    DEF 78.7
    dimethyl isosorbide 88.38
    tetrachloroethylene 57.32
    eugenol 38.04
    triacetin 55.34
    span 80 37.52
    1,4-butanediol 16.77
    1,1-dichloroethane 47.79
    2-methyl-1-pentanol 13.65
    methyl formate 102.91
    2-methyl-1-butanol 14.42
    n-decane 0.77
    butyronitrile 18.16
    3,7-dimethyl-1-octanol 8.03
    1-chlorooctane 4.34
    1-chlorotetradecane 2.08
    n-nonane 0.6
    undecane 0.6
    tert-butylcyclohexane 0.45
    cyclooctane 0.22
    cyclopentanol 31.62
    tetrahydropyran 41.28
    tert-amyl methyl ether 13.01
    2,5,8-trioxanonane 80.11
    1-hexene 2.97
    2-isopropoxyethanol 38.95
    2,2,2-trifluoroethanol 52.4
    methyl butyrate 35.09

    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