2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2,9-dioxocyclodeca[b]furan-4-yl ester, [3aR-(3aR*,4S*,6E,10Z,11aS*)]-

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  • Identifiers

    CAS number
    63529-14-6

    Molecular formula
    C20H24O5

    SMILES
    CC=C(C)C(=O)O[C@H]1C/C(=C/CC(=O)/C(=C\[C@H]2[C@@H]1C(=C)C(=O)O2)/C)/C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 63.5%
    Caramellic 50.54%
    Mint 44.29%
    Spicy 36.12%
    Nutty 35.64%
    Burnt 34.32%
    Tobacco 32.34%
    Herbal 29.93%
    Coumarinic 29.24%
    Hay 28.44%

     

    Flavor
    Bitter 55.28%
    Minty 23.92%
    Basil 21.29%
    Lovage 20.83%
    Leaves 20.34%
    Fenugreek 20.31%
    Seedy 20.09%
    Extremely sweet 20.01%
    Cotton candy 19.87%
    Maple syrup 19.4%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    6.42 (neutral)

    Molecular weight
    344.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    545°C

    Flash point

    • 204.5 ˚C est.

  • Synonyms

    • DTXSID701100157
    • 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2,9-dioxocyclodeca[b]furan-4-yl ester, [3aR-(3aR*,4S*,6E,10Z,11aS*)]-
    • 63529-14-6
    • 63529-14-6

  • Applications

    2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,8,9,11a-octahydro-6,10-dimethyl-3-methylene-2,9-dioxocyclodeca[b]furan-4-yl ester, [3aR-(3aR*,4S*,6E,10Z,11aS*)]- (CAS 63529-14-6) is primarily used as an intermediate in complex organic synthesis, where its defined stereochemistry and polycyclic lactone-like framework make it valuable as a chiral building block for the preparation of specialty pharmaceuticals and agrochemicals. It is also evaluated as a precursor or functional monomer in advanced polymers and coatings, enabling the introduction of rigid, multicyclic motifs into materials. In research and development contexts, it serves as a reference or starting material for exploring new synthetic routes and for crafting tailored molecular architectures in fine chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 120.62
    methanol 114.19
    isopropanol 123.31
    water 0.05
    ethyl acetate 291.51
    n-propanol 153.98
    acetone 289.67
    n-butanol 171.91
    acetonitrile 134.14
    DMF 388.4
    toluene 266.83
    isobutanol 129.13
    1,4-dioxane 451.89
    methyl acetate 243.77
    THF 682.45
    2-butanone 350.55
    n-pentanol 163.13
    sec-butanol 186.93
    n-hexane 5.91
    ethylene glycol 7.74
    NMP 395.77
    cyclohexane 12.77
    DMSO 276.55
    n-butyl acetate 171.03
    n-octanol 43.54
    chloroform 840.55
    n-propyl acetate 198.09
    acetic acid 248.55
    dichloromethane 581.42
    cyclohexanone 456.82
    propylene glycol 21.54
    isopropyl acetate 218.46
    DMAc 649.6
    2-ethoxyethanol 264.03
    isopentanol 188.03
    n-heptane 2.36
    ethyl formate 116.87
    1,2-dichloroethane 343.88
    n-hexanol 128.23
    2-methoxyethanol 238.11
    isobutyl acetate 136.3
    tetrachloromethane 65.02
    n-pentyl acetate 117.41
    transcutol 540.4
    n-heptanol 60.16
    ethylbenzene 122.3
    MIBK 186.67
    2-propoxyethanol 261.49
    tert-butanol 149.29
    MTBE 159.07
    2-butoxyethanol 159.73
    propionic acid 130.78
    o-xylene 130.58
    formic acid 59.89
    diethyl ether 223.07
    m-xylene 129.13
    p-xylene 154.31
    chlorobenzene 244.84
    dimethyl carbonate 132.29
    n-octane 1.68
    formamide 115.62
    cyclopentanone 416.24
    2-pentanone 288.47
    anisole 229.6
    cyclopentyl methyl ether 262.61
    gamma-butyrolactone 403.94
    1-methoxy-2-propanol 227.2
    pyridine 441.48
    3-pentanone 222.36
    furfural 330.93
    n-dodecane 2.07
    diethylene glycol 131.15
    diisopropyl ether 55.69
    tert-amyl alcohol 188.63
    acetylacetone 311.2
    n-hexadecane 2.53
    acetophenone 241.06
    methyl propionate 224.26
    isopentyl acetate 173.09
    trichloroethylene 772.64
    n-nonanol 49.47
    cyclohexanol 207.41
    benzyl alcohol 222.46
    2-ethylhexanol 71.57
    isooctanol 55.03
    dipropyl ether 61.83
    1,2-dichlorobenzene 204.77
    ethyl lactate 92.57
    propylene carbonate 241.67
    n-methylformamide 138.42
    2-pentanol 142.72
    n-pentane 5.16
    1-propoxy-2-propanol 151.36
    1-methoxy-2-propyl acetate 203.43
    2-(2-methoxypropoxy) propanol 168.39
    mesitylene 61.29
    ε-caprolactone 384.4
    p-cymene 40.53
    epichlorohydrin 570.42
    1,1,1-trichloroethane 317.59
    2-aminoethanol 35.15
    morpholine-4-carbaldehyde 503.94
    sulfolane 375.62
    2,2,4-trimethylpentane 6.57
    2-methyltetrahydrofuran 469.68
    n-hexyl acetate 144.47
    isooctane 4.05
    2-(2-butoxyethoxy)ethanol 209.88
    sec-butyl acetate 171.9
    tert-butyl acetate 203.2
    decalin 12.51
    glycerin 42.1
    diglyme 385.89
    acrylic acid 110.18
    isopropyl myristate 56.8
    n-butyric acid 234.21
    acetyl acetate 194.94
    di(2-ethylhexyl) phthalate 74.97
    ethyl propionate 168.5
    nitromethane 351.02
    1,2-diethoxyethane 197.14
    benzonitrile 196.28
    trioctyl phosphate 47.7
    1-bromopropane 199.31
    gamma-valerolactone 599.55
    n-decanol 35.4
    triethyl phosphate 75.86
    4-methyl-2-pentanol 90.9
    propionitrile 141.73
    vinylene carbonate 225.31
    1,1,2-trichlorotrifluoroethane 299.52
    DMS 150.92
    cumene 67.84
    2-octanol 41.08
    2-hexanone 219.55
    octyl acetate 74.09
    limonene 50.87
    1,2-dimethoxyethane 388.37
    ethyl orthosilicate 72.13
    tributyl phosphate 62.17
    diacetone alcohol 215.85
    N,N-dimethylaniline 146.12
    acrylonitrile 157.26
    aniline 257.01
    1,3-propanediol 91.11
    bromobenzene 257.02
    dibromomethane 378.76
    1,1,2,2-tetrachloroethane 584.57
    2-methyl-cyclohexyl acetate 119.72
    tetrabutyl urea 77.63
    diisobutyl methanol 40.25
    2-phenylethanol 179.83
    styrene 153.23
    dioctyl adipate 92.16
    dimethyl sulfate 191.98
    ethyl butyrate 117.81
    methyl lactate 105.1
    butyl lactate 92.28
    diethyl carbonate 91.92
    propanediol butyl ether 107.74
    triethyl orthoformate 92.86
    p-tert-butyltoluene 36.89
    methyl 4-tert-butylbenzoate 145.15
    morpholine 544.35
    tert-butylamine 73.07
    n-dodecanol 25.69
    dimethoxymethane 309.36
    ethylene carbonate 197.0
    cyrene 198.41
    2-ethoxyethyl acetate 198.16
    2-ethylhexyl acetate 136.59
    1,2,4-trichlorobenzene 264.77
    4-methylpyridine 499.37
    dibutyl ether 59.38
    2,6-dimethyl-4-heptanol 40.25
    DEF 306.8
    dimethyl isosorbide 273.41
    tetrachloroethylene 334.86
    eugenol 149.26
    triacetin 161.63
    span 80 125.89
    1,4-butanediol 46.8
    1,1-dichloroethane 365.03
    2-methyl-1-pentanol 195.04
    methyl formate 109.96
    2-methyl-1-butanol 197.7
    n-decane 3.53
    butyronitrile 147.25
    3,7-dimethyl-1-octanol 60.19
    1-chlorooctane 25.2
    1-chlorotetradecane 11.38
    n-nonane 2.63
    undecane 2.57
    tert-butylcyclohexane 9.24
    cyclooctane 3.61
    cyclopentanol 165.51
    tetrahydropyran 441.81
    tert-amyl methyl ether 153.54
    2,5,8-trioxanonane 264.41
    1-hexene 52.65
    2-isopropoxyethanol 207.41
    2,2,2-trifluoroethanol 86.04
    methyl butyrate 213.64

    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