2-Butenoic acid, 2-methyl-, dodecahydro-7,9-dihydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester

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  • Identifiers

    CAS number
    98204-96-7

    Molecular formula
    C20H28O8

    SMILES
    CC=C(C)C(=O)OC1CC2(C(CC(O2)(C(CC3C1C(=C)C(=O)O3)CO)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 49.92%
    Sweet 40.44%
    Mint 23.97%
    Spicy 23.76%
    Caramellic 22.9%
    Lactonic 21.34%
    Woody 20.2%
    Nutty 20.01%
    Milky 19.24%
    Creamy 19.01%

     

    Flavor
    Bitter 85.09%
    Cedarleaf 21.2%
    Sweet-like 20.99%
    Bland 20.29%
    Odorless 20.28%
    Leaves 19.84%
    Parsley 19.75%
    Lovage 19.74%
    Seedy 19.61%
    Cotton candy 19.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    4.39 (weak acid)

    Molecular weight
    396.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1375°C

    Flash point

    • 239.98 ˚C est.

  • Synonyms

    • DTXSID801101572
    • 2-Butenoic acid, 2-methyl-, dodecahydro-7,9-dihydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester
    • 98204-96-7
    • 98204-96-7

  • Applications

    2-Butenoic acid, 2-methyl-, dodecahydro-7,9-dihydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester; CAS number: 98204-96-7 is a specialty chemical intended primarily as an organic synthesis intermediate. In practice, it may serve as a fragrance ingredient or fixative in perfumery and cosmetics, owing to its polycyclic lactone–epoxide framework and multiple hydroxyl groups. It is also considered a chiral building block for pharmaceutical synthesis and can function as a reactive monomer or crosslinking component in epoxy resins and related polymers used in coatings and adhesives. Additionally, its use may be evaluated for other industrial polymer applications, depending on regional regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1043.57
    methanol 1809.54
    isopropanol 561.72
    water 4.23
    ethyl acetate 379.03
    n-propanol 847.56
    acetone 1170.34
    n-butanol 539.52
    acetonitrile 348.22
    DMF 2838.22
    toluene 36.49
    isobutanol 359.84
    1,4-dioxane 714.54
    methyl acetate 400.09
    THF 1747.2
    2-butanone 565.43
    n-pentanol 272.73
    sec-butanol 356.85
    n-hexane 2.08
    ethylene glycol 282.97
    NMP 1499.09
    cyclohexane 3.49
    DMSO 3136.53
    n-butyl acetate 130.26
    n-octanol 51.01
    chloroform 553.72
    n-propyl acetate 180.89
    acetic acid 2463.21
    dichloromethane 493.22
    cyclohexanone 600.0
    propylene glycol 391.29
    isopropyl acetate 192.46
    DMAc 1666.87
    2-ethoxyethanol 905.0
    isopentanol 246.99
    n-heptane 1.24
    ethyl formate 463.97
    1,2-dichloroethane 318.63
    n-hexanol 130.03
    2-methoxyethanol 1954.76
    isobutyl acetate 82.28
    tetrachloromethane 44.15
    n-pentyl acetate 102.99
    transcutol 659.07
    n-heptanol 63.47
    ethylbenzene 17.59
    MIBK 188.93
    2-propoxyethanol 631.69
    tert-butanol 276.64
    MTBE 87.9
    2-butoxyethanol 295.6
    propionic acid 631.42
    o-xylene 23.05
    formic acid 1828.64
    diethyl ether 210.19
    m-xylene 23.54
    p-xylene 21.0
    chlorobenzene 69.58
    dimethyl carbonate 379.98
    n-octane 0.82
    formamide 2217.55
    cyclopentanone 1076.52
    2-pentanone 460.47
    anisole 112.68
    cyclopentyl methyl ether 258.11
    gamma-butyrolactone 1317.85
    1-methoxy-2-propanol 1170.0
    pyridine 446.2
    3-pentanone 237.69
    furfural 840.91
    n-dodecane 0.84
    diethylene glycol 536.59
    diisopropyl ether 24.55
    tert-amyl alcohol 187.22
    acetylacetone 567.99
    n-hexadecane 0.99
    acetophenone 161.88
    methyl propionate 415.12
    isopentyl acetate 104.01
    trichloroethylene 697.02
    n-nonanol 49.7
    cyclohexanol 203.2
    benzyl alcohol 191.52
    2-ethylhexanol 40.61
    isooctanol 45.13
    dipropyl ether 49.48
    1,2-dichlorobenzene 77.9
    ethyl lactate 166.65
    propylene carbonate 535.56
    n-methylformamide 1847.6
    2-pentanol 180.83
    n-pentane 3.22
    1-propoxy-2-propanol 264.35
    1-methoxy-2-propyl acetate 238.03
    2-(2-methoxypropoxy) propanol 188.07
    mesitylene 12.16
    ε-caprolactone 605.1
    p-cymene 10.63
    epichlorohydrin 1252.23
    1,1,1-trichloroethane 168.3
    2-aminoethanol 656.19
    morpholine-4-carbaldehyde 1477.96
    sulfolane 1463.49
    2,2,4-trimethylpentane 1.62
    2-methyltetrahydrofuran 519.18
    n-hexyl acetate 136.19
    isooctane 1.09
    2-(2-butoxyethoxy)ethanol 280.8
    sec-butyl acetate 89.65
    tert-butyl acetate 150.09
    decalin 2.09
    glycerin 649.99
    diglyme 541.2
    acrylic acid 694.14
    isopropyl myristate 35.37
    n-butyric acid 793.82
    acetyl acetate 241.8
    di(2-ethylhexyl) phthalate 57.61
    ethyl propionate 165.25
    nitromethane 2699.22
    1,2-diethoxyethane 130.52
    benzonitrile 130.61
    trioctyl phosphate 43.44
    1-bromopropane 115.38
    gamma-valerolactone 1901.24
    n-decanol 31.19
    triethyl phosphate 54.69
    4-methyl-2-pentanol 68.27
    propionitrile 249.74
    vinylene carbonate 532.37
    1,1,2-trichlorotrifluoroethane 1028.46
    DMS 144.2
    cumene 11.8
    2-octanol 34.34
    2-hexanone 180.96
    octyl acetate 58.71
    limonene 16.62
    1,2-dimethoxyethane 825.03
    ethyl orthosilicate 45.51
    tributyl phosphate 52.24
    diacetone alcohol 327.37
    N,N-dimethylaniline 67.36
    acrylonitrile 389.58
    aniline 145.89
    1,3-propanediol 912.06
    bromobenzene 50.0
    dibromomethane 238.37
    1,1,2,2-tetrachloroethane 488.61
    2-methyl-cyclohexyl acetate 76.54
    tetrabutyl urea 78.84
    diisobutyl methanol 18.88
    2-phenylethanol 130.93
    styrene 22.77
    dioctyl adipate 72.64
    dimethyl sulfate 681.92
    ethyl butyrate 93.76
    methyl lactate 452.04
    butyl lactate 125.75
    diethyl carbonate 64.46
    propanediol butyl ether 220.95
    triethyl orthoformate 66.99
    p-tert-butyltoluene 10.0
    methyl 4-tert-butylbenzoate 127.51
    morpholine 1161.21
    tert-butylamine 68.65
    n-dodecanol 19.27
    dimethoxymethane 1381.77
    ethylene carbonate 442.89
    cyrene 286.0
    2-ethoxyethyl acetate 190.67
    2-ethylhexyl acetate 67.13
    1,2,4-trichlorobenzene 114.21
    4-methylpyridine 331.82
    dibutyl ether 35.15
    2,6-dimethyl-4-heptanol 18.88
    DEF 547.7
    dimethyl isosorbide 313.5
    tetrachloroethylene 291.86
    eugenol 141.7
    triacetin 157.15
    span 80 145.43
    1,4-butanediol 308.71
    1,1-dichloroethane 248.4
    2-methyl-1-pentanol 141.51
    methyl formate 1329.56
    2-methyl-1-butanol 265.47
    n-decane 1.71
    butyronitrile 233.56
    3,7-dimethyl-1-octanol 42.49
    1-chlorooctane 14.04
    1-chlorotetradecane 4.46
    n-nonane 1.36
    undecane 1.14
    tert-butylcyclohexane 1.5
    cyclooctane 1.09
    cyclopentanol 375.6
    tetrahydropyran 444.01
    tert-amyl methyl ether 73.74
    2,5,8-trioxanonane 333.97
    1-hexene 15.75
    2-isopropoxyethanol 337.56
    2,2,2-trifluoroethanol 746.13
    methyl butyrate 248.01

    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