2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,9,10,11,11a-decahydro-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2,9-dioxocyclodeca[b]furan-4-yl ester, [3aS-[3aR*,4S*(Z),6S*,7Z,10S*,11aS*]]-

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  • Identifiers

    CAS number
    121541-07-9

    Molecular formula
    C20H26O7

    SMILES
    C/C=C(/C)\C(=O)OC1C[C@@](/C=C\C(=O)[C@H](C[C@@H]2[C@@H]1C(=C)C(=O)O2)CO)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 46.57%
    Caramellic 39.54%
    Odorless 34.6%
    Burnt 28.51%
    Mint 26.87%
    Nutty 26.05%
    Spicy 26.02%
    Roasted 25.09%
    Woody 19.93%
    Lactonic 19.5%

     

    Flavor
    Bitter 72.73%
    Odorless 20.04%
    Fenugreek 19.85%
    Leaves 19.81%
    Seedy 19.81%
    Lovage 19.76%
    Cotton candy 19.74%
    Cedarleaf 19.53%
    Extremely sweet 19.53%
    Basil 19.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.53 (neutral)

    Molecular weight
    378.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1319°C

    Flash point

    • 240.04 ˚C est.

  • Synonyms

    • DTXSID801098547
    • 121541-07-9
    • 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,9,10,11,11a-decahydro-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2,9-dioxocyclodeca[b]furan-4-yl ester, [3aS-[3aR*,4S*(Z),6S*,7Z,10S*,11aS*]]-
    • 121541-07-9

  • Applications

    The chemical name 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,9,10,11,11a-decahydro-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2,9-dioxocyclodeca[b]furan-4-yl ester, [3aS-[3aR*,4S*(Z),6S*,7Z,10S*,11aS*]]- (CAS number: 121541-07-9) is a specialized intermediate in complex organic synthesis. In pharmaceutical development it can serve as a chiral building block for asymmetric synthesis and as a precursor to more advanced intermediates. It is also evaluated as an intermediate in agrochemical manufacture. In cosmetics or perfumery contexts it may be considered as a specialty odorant or fragrance component in very small quantities, or as a fixed/oil-like contributor in fragrance formulations. In industrial manufacturing it can function as a scaffolding molecule for the synthesis of specialty polymers and resins, potentially supporting coatings or ink chemistries where a rigid, multi-functional lactone core is desired. Other potential applications include use as a high-value chemical intermediate for research and process development, with handling and formulation considerations guided by local regulations and safety data.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 321.16
    methanol 420.88
    isopropanol 221.07
    water 0.35
    ethyl acetate 149.51
    n-propanol 295.16
    acetone 395.17
    n-butanol 235.56
    acetonitrile 118.81
    DMF 695.24
    toluene 32.06
    isobutanol 153.05
    1,4-dioxane 308.01
    methyl acetate 169.99
    THF 742.19
    2-butanone 267.39
    n-pentanol 158.71
    sec-butanol 193.45
    n-hexane 1.77
    ethylene glycol 40.59
    NMP 555.14
    cyclohexane 3.04
    DMSO 954.18
    n-butyl acetate 69.9
    n-octanol 30.92
    chloroform 324.23
    n-propyl acetate 90.44
    acetic acid 615.67
    dichloromethane 247.35
    cyclohexanone 328.18
    propylene glycol 79.92
    isopropyl acetate 82.6
    DMAc 722.82
    2-ethoxyethanol 334.56
    isopentanol 147.03
    n-heptane 0.79
    ethyl formate 148.87
    1,2-dichloroethane 156.83
    n-hexanol 82.09
    2-methoxyethanol 531.77
    isobutyl acetate 47.0
    tetrachloromethane 22.84
    n-pentyl acetate 55.75
    transcutol 349.03
    n-heptanol 40.65
    ethylbenzene 17.3
    MIBK 94.45
    2-propoxyethanol 240.8
    tert-butanol 141.9
    MTBE 60.12
    2-butoxyethanol 134.88
    propionic acid 208.46
    o-xylene 21.14
    formic acid 281.29
    diethyl ether 106.43
    m-xylene 19.28
    p-xylene 21.85
    chlorobenzene 50.19
    dimethyl carbonate 118.25
    n-octane 0.57
    formamide 396.38
    cyclopentanone 402.19
    2-pentanone 207.41
    anisole 76.96
    cyclopentyl methyl ether 131.98
    gamma-butyrolactone 425.8
    1-methoxy-2-propanol 355.9
    pyridine 222.75
    3-pentanone 124.59
    furfural 303.87
    n-dodecane 0.65
    diethylene glycol 170.97
    diisopropyl ether 14.16
    tert-amyl alcohol 135.36
    acetylacetone 197.5
    n-hexadecane 0.77
    acetophenone 98.52
    methyl propionate 154.69
    isopentyl acetate 61.14
    trichloroethylene 328.93
    n-nonanol 32.23
    cyclohexanol 140.47
    benzyl alcohol 115.25
    2-ethylhexanol 30.75
    isooctanol 29.34
    dipropyl ether 28.22
    1,2-dichlorobenzene 49.47
    ethyl lactate 79.08
    propylene carbonate 194.59
    n-methylformamide 374.97
    2-pentanol 109.3
    n-pentane 2.04
    1-propoxy-2-propanol 119.23
    1-methoxy-2-propyl acetate 104.41
    2-(2-methoxypropoxy) propanol 110.65
    mesitylene 10.01
    ε-caprolactone 291.98
    p-cymene 8.75
    epichlorohydrin 478.19
    1,1,1-trichloroethane 98.28
    2-aminoethanol 127.13
    morpholine-4-carbaldehyde 506.8
    sulfolane 509.72
    2,2,4-trimethylpentane 1.55
    2-methyltetrahydrofuran 290.73
    n-hexyl acetate 73.22
    isooctane 0.9
    2-(2-butoxyethoxy)ethanol 149.71
    sec-butyl acetate 51.37
    tert-butyl acetate 74.91
    decalin 2.29
    glycerin 130.14
    diglyme 270.24
    acrylic acid 200.65
    isopropyl myristate 22.28
    n-butyric acid 286.77
    acetyl acetate 88.71
    di(2-ethylhexyl) phthalate 39.45
    ethyl propionate 78.86
    nitromethane 577.84
    1,2-diethoxyethane 76.22
    benzonitrile 76.66
    trioctyl phosphate 27.98
    1-bromopropane 75.82
    gamma-valerolactone 628.16
    n-decanol 20.16
    triethyl phosphate 36.42
    4-methyl-2-pentanol 43.55
    propionitrile 109.01
    vinylene carbonate 183.18
    1,1,2-trichlorotrifluoroethane 363.5
    DMS 71.46
    cumene 11.42
    2-octanol 22.13
    2-hexanone 116.13
    octyl acetate 35.24
    limonene 13.75
    1,2-dimethoxyethane 352.23
    ethyl orthosilicate 32.52
    tributyl phosphate 33.79
    diacetone alcohol 149.93
    N,N-dimethylaniline 52.81
    acrylonitrile 140.66
    aniline 92.94
    1,3-propanediol 237.88
    bromobenzene 38.23
    dibromomethane 142.53
    1,1,2,2-tetrachloroethane 260.86
    2-methyl-cyclohexyl acetate 51.47
    tetrabutyl urea 48.43
    diisobutyl methanol 13.5
    2-phenylethanol 81.56
    styrene 23.46
    dioctyl adipate 47.34
    dimethyl sulfate 204.11
    ethyl butyrate 52.18
    methyl lactate 145.94
    butyl lactate 65.12
    diethyl carbonate 38.37
    propanediol butyl ether 110.65
    triethyl orthoformate 41.78
    p-tert-butyltoluene 7.83
    methyl 4-tert-butylbenzoate 77.18
    morpholine 500.43
    tert-butylamine 42.11
    n-dodecanol 12.77
    dimethoxymethane 380.3
    ethylene carbonate 161.58
    cyrene 153.87
    2-ethoxyethyl acetate 93.25
    2-ethylhexyl acetate 43.58
    1,2,4-trichlorobenzene 77.08
    4-methylpyridine 190.65
    dibutyl ether 23.25
    2,6-dimethyl-4-heptanol 13.5
    DEF 244.74
    dimethyl isosorbide 161.25
    tetrachloroethylene 154.03
    eugenol 82.54
    triacetin 84.0
    span 80 86.7
    1,4-butanediol 95.7
    1,1-dichloroethane 136.64
    2-methyl-1-pentanol 114.75
    methyl formate 256.18
    2-methyl-1-butanol 160.96
    n-decane 1.25
    butyronitrile 115.03
    3,7-dimethyl-1-octanol 28.7
    1-chlorooctane 10.09
    1-chlorotetradecane 3.47
    n-nonane 0.96
    undecane 0.86
    tert-butylcyclohexane 1.62
    cyclooctane 0.85
    cyclopentanol 182.38
    tetrahydropyran 254.56
    tert-amyl methyl ether 57.77
    2,5,8-trioxanonane 174.62
    1-hexene 14.19
    2-isopropoxyethanol 169.57
    2,2,2-trifluoroethanol 169.08
    methyl butyrate 120.29

    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