[(8S,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate

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  • Identifiers

    CAS number
    96608-83-2

    Molecular formula
    C24H26O7

    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(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 51.66%
    Fruity 45.53%
    Mint 38.64%
    Sweet 36.22%
    Floral 35.0%
    Woody 29.52%
    Spicy 28.29%
    Tobacco 26.63%
    Dry 26.03%
    Green 25.93%

     

    Flavor
    Bitter 67.66%
    Odorless 24.58%
    Heather 20.75%
    Broom 20.33%
    Genet 20.01%
    Bland 19.68%
    Parsley 19.54%
    Cedarleaf 19.4%
    Lovage 19.09%
    Ripe apricot 19.02%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    5.95 (weak acid)

    Molecular weight
    426.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    520°C

    Flash point

    • 227.99 ˚C est.

  • Synonyms

    • Edulisin II
    • SCHEMBL12236579
    • DTXSID801318103
    • 96608-83-2
    • 2-{(8S,9R)-9-[(3-Methylbut-2-enoyl)oxy]-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl}propan-2-yl 3-methylbut-2-enoate
    • 96608-83-2

  • Applications

    Chemical name: [(8S,9R)-8-[2-(3-methylbut-2-enoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbut-2-enoate; CAS 96608-83-2 is typically used as an intermediate in the synthesis of more complex chromene-based molecules and is commonly evaluated for applications in fragrance and cosmetic chemistry as a fragrance intermediate or fixative; it may also be explored as a specialty monomer or building block in polymer and materials science for coatings and inks, and as a synthetic intermediate in pharmaceutical or agrochemical research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 63.77
    methanol 85.72
    isopropanol 37.24
    water 0.19
    ethyl acetate 75.57
    n-propanol 59.77
    acetone 152.33
    n-butanol 43.16
    acetonitrile 63.66
    DMF 317.53
    toluene 55.42
    isobutanol 44.89
    1,4-dioxane 123.38
    methyl acetate 103.03
    THF 325.25
    2-butanone 129.19
    n-pentanol 53.03
    sec-butanol 46.65
    n-hexane 2.19
    ethylene glycol 20.08
    NMP 539.17
    cyclohexane 2.08
    DMSO 238.09
    n-butyl acetate 65.88
    n-octanol 29.31
    chloroform 401.04
    n-propyl acetate 81.61
    acetic acid 275.2
    dichloromethane 361.86
    cyclohexanone 201.8
    propylene glycol 43.67
    isopropyl acetate 52.79
    DMAc 400.66
    2-ethoxyethanol 112.51
    isopentanol 38.21
    n-heptane 1.52
    ethyl formate 65.02
    1,2-dichloroethane 164.62
    n-hexanol 33.01
    2-methoxyethanol 142.78
    isobutyl acetate 65.23
    tetrachloromethane 22.17
    n-pentyl acetate 72.16
    transcutol 249.28
    n-heptanol 29.91
    ethylbenzene 23.96
    MIBK 54.55
    2-propoxyethanol 130.09
    tert-butanol 35.57
    MTBE 29.57
    2-butoxyethanol 90.44
    propionic acid 128.79
    o-xylene 26.28
    formic acid 108.01
    diethyl ether 33.34
    m-xylene 30.59
    p-xylene 40.94
    chlorobenzene 88.96
    dimethyl carbonate 92.32
    n-octane 1.14
    formamide 118.51
    cyclopentanone 301.96
    2-pentanone 87.89
    anisole 61.49
    cyclopentyl methyl ether 98.63
    gamma-butyrolactone 377.43
    1-methoxy-2-propanol 127.52
    pyridine 178.88
    3-pentanone 80.17
    furfural 267.97
    n-dodecane 1.47
    diethylene glycol 91.78
    diisopropyl ether 8.58
    tert-amyl alcohol 42.13
    acetylacetone 125.66
    n-hexadecane 1.72
    acetophenone 102.5
    methyl propionate 110.48
    isopentyl acetate 61.1
    trichloroethylene 446.82
    n-nonanol 30.82
    cyclohexanol 49.87
    benzyl alcohol 86.59
    2-ethylhexanol 25.82
    isooctanol 27.19
    dipropyl ether 28.5
    1,2-dichlorobenzene 82.81
    ethyl lactate 65.53
    propylene carbonate 192.06
    n-methylformamide 139.82
    2-pentanol 28.22
    n-pentane 1.49
    1-propoxy-2-propanol 91.15
    1-methoxy-2-propyl acetate 93.59
    2-(2-methoxypropoxy) propanol 107.4
    mesitylene 13.97
    ε-caprolactone 198.25
    p-cymene 16.76
    epichlorohydrin 342.42
    1,1,1-trichloroethane 128.94
    2-aminoethanol 47.6
    morpholine-4-carbaldehyde 333.26
    sulfolane 499.3
    2,2,4-trimethylpentane 1.48
    2-methyltetrahydrofuran 148.92
    n-hexyl acetate 82.14
    isooctane 0.79
    2-(2-butoxyethoxy)ethanol 117.81
    sec-butyl acetate 51.37
    tert-butyl acetate 57.16
    decalin 2.74
    glycerin 72.82
    diglyme 167.39
    acrylic acid 148.54
    isopropyl myristate 31.97
    n-butyric acid 110.9
    acetyl acetate 68.82
    di(2-ethylhexyl) phthalate 55.02
    ethyl propionate 67.7
    nitromethane 312.73
    1,2-diethoxyethane 70.85
    benzonitrile 87.68
    trioctyl phosphate 35.63
    1-bromopropane 64.98
    gamma-valerolactone 391.19
    n-decanol 21.46
    triethyl phosphate 41.72
    4-methyl-2-pentanol 18.48
    propionitrile 60.47
    vinylene carbonate 191.38
    1,1,2-trichlorotrifluoroethane 275.6
    DMS 101.73
    cumene 17.89
    2-octanol 21.68
    2-hexanone 88.11
    octyl acetate 47.02
    limonene 20.0
    1,2-dimethoxyethane 128.07
    ethyl orthosilicate 36.45
    tributyl phosphate 43.21
    diacetone alcohol 90.01
    N,N-dimethylaniline 55.11
    acrylonitrile 93.18
    aniline 75.95
    1,3-propanediol 58.52
    bromobenzene 88.9
    dibromomethane 190.65
    1,1,2,2-tetrachloroethane 287.69
    2-methyl-cyclohexyl acetate 62.26
    tetrabutyl urea 63.14
    diisobutyl methanol 12.71
    2-phenylethanol 72.83
    styrene 30.08
    dioctyl adipate 66.76
    dimethyl sulfate 181.26
    ethyl butyrate 54.64
    methyl lactate 100.37
    butyl lactate 77.35
    diethyl carbonate 40.72
    propanediol butyl ether 94.17
    triethyl orthoformate 45.92
    p-tert-butyltoluene 15.06
    methyl 4-tert-butylbenzoate 97.96
    morpholine 168.37
    tert-butylamine 13.87
    n-dodecanol 14.87
    dimethoxymethane 154.82
    ethylene carbonate 139.05
    cyrene 155.07
    2-ethoxyethyl acetate 103.78
    2-ethylhexyl acetate 52.58
    1,2,4-trichlorobenzene 132.84
    4-methylpyridine 168.57
    dibutyl ether 27.18
    2,6-dimethyl-4-heptanol 12.71
    DEF 124.26
    dimethyl isosorbide 180.78
    tetrachloroethylene 156.36
    eugenol 100.49
    triacetin 126.76
    span 80 94.45
    1,4-butanediol 39.03
    1,1-dichloroethane 147.85
    2-methyl-1-pentanol 49.52
    methyl formate 126.12
    2-methyl-1-butanol 46.34
    n-decane 2.35
    butyronitrile 48.57
    3,7-dimethyl-1-octanol 28.53
    1-chlorooctane 15.68
    1-chlorotetradecane 6.82
    n-nonane 1.88
    undecane 1.82
    tert-butylcyclohexane 2.48
    cyclooctane 0.8
    cyclopentanol 82.8
    tetrahydropyran 88.22
    tert-amyl methyl ether 34.31
    2,5,8-trioxanonane 133.35
    1-hexene 13.38
    2-isopropoxyethanol 84.75
    2,2,2-trifluoroethanol 107.54
    methyl butyrate 89.54

    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