2-Butenoic acid, 2-methyl-, (3S,3aR,4S,6S,9bS)-2,3,3a,5,6,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-2-oxo-4H-cyclohepta(2,1-b:3,4-c')difuran-4-yl ester, (2Z)-

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  • Identifiers

    CAS number
    142449-63-6

    Molecular formula
    C19H24O6

    SMILES
    C/C=C(/C)\C(=O)O[C@H]1C[C@](C2=COC(=C2[C@@H]3[C@@H]1[C@@H](C(=O)O3)C)C)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 48.59%
    Odorless 33.54%
    Floral 29.03%
    Vanilla 26.7%
    Mint 26.33%
    Caramellic 26.17%
    Creamy 25.73%
    Lactonic 25.66%
    Spicy 24.14%
    Woody 23.66%

     

    Flavor
    Bitter 81.85%
    Cedarleaf 20.94%
    Bland 20.67%
    Odorless 20.51%
    Parsley 20.44%
    Sweet-like 19.99%
    Lovage 19.86%
    Ripe apricot 19.77%
    Red fruit 19.61%
    Leaves 19.52%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.06 (neutral)

    Molecular weight
    348.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    932°C

    Flash point

    • 195.29 ˚C est.

  • Synonyms

    • 142449-63-6
    • 2-Butenoic acid, 2-methyl-, (3S,3aR,4S,6S,9bS)-2,3,3a,5,6,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-2-oxo-4H-cyclohepta(2,1-b:3,4-c')difuran-4-yl ester, (2Z)-
    • 2-Butenoic acid, 2-methyl-, (3S,3aR,4S,6S,9bS)-2,3,3a,5,6,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-2-oxo-4H-cyclohepta[2,1-b:3,4-c']difuran-4-yl ester, (2Z)-
    • RefChem:257927
    • DTXSID301099990
    • 2-Butenoic acid, 2-methyl-, (3S,3aR,4S,6S,9bS)-2,3,3a,5,6,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-2-oxo-4H-cyclohepta[2,1-b:3,4-ca(2)]difuran-4-yl ester, (2Z)-
    • 142449-63-6

  • Applications

    CAS 142449-63-6, the compound 2-Butenoic acid, 2-methyl-, (3S,3aR,4S,6S,9bS)-2,3,3a,5,6,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-2-oxo-4H-cyclohepta(2,1-b:3,4-c')difuran-4-yl ester, (2Z)-, is typically used as an intermediate in the synthesis of pharmaceuticals and agrochemicals, providing a chiral, polycyclic framework for downstream transformations. It may also serve as a specialized building block for asymmetric synthesis of heterocycles. In fragrance and cosmetics contexts, it may be evaluated as an odorant or fixative in niche formulations, subject to regulatory constraints. In industrial and materials applications, it can function as a precursor to high-value polymers or advanced materials, enabling exploration of structure-property relationships in research-scale production. As a research and development intermediate, it supports routes to tailored compounds for IP and process development. Actual use is governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 64.04
    methanol 137.44
    isopropanol 70.05
    water 0.15
    ethyl acetate 151.29
    n-propanol 79.22
    acetone 300.71
    n-butanol 79.2
    acetonitrile 81.92
    DMF 647.59
    toluene 93.0
    isobutanol 74.6
    1,4-dioxane 372.53
    methyl acetate 163.95
    THF 688.76
    2-butanone 219.33
    n-pentanol 75.08
    sec-butanol 69.58
    n-hexane 1.69
    ethylene glycol 18.83
    NMP 590.83
    cyclohexane 4.27
    DMSO 461.62
    n-butyl acetate 89.88
    n-octanol 34.73
    chloroform 539.34
    n-propyl acetate 108.87
    acetic acid 255.7
    dichloromethane 397.18
    cyclohexanone 353.84
    propylene glycol 32.75
    isopropyl acetate 109.12
    DMAc 632.42
    2-ethoxyethanol 176.74
    isopentanol 79.74
    n-heptane 0.97
    ethyl formate 93.11
    1,2-dichloroethane 211.82
    n-hexanol 67.38
    2-methoxyethanol 260.66
    isobutyl acetate 89.84
    tetrachloromethane 35.05
    n-pentyl acetate 80.37
    transcutol 235.08
    n-heptanol 41.53
    ethylbenzene 39.26
    MIBK 108.45
    2-propoxyethanol 214.86
    tert-butanol 84.38
    MTBE 58.38
    2-butoxyethanol 113.94
    propionic acid 125.93
    o-xylene 46.58
    formic acid 104.73
    diethyl ether 72.16
    m-xylene 50.01
    p-xylene 63.26
    chlorobenzene 138.47
    dimethyl carbonate 144.44
    n-octane 0.87
    formamide 149.55
    cyclopentanone 491.53
    2-pentanone 164.36
    anisole 107.21
    cyclopentyl methyl ether 168.78
    gamma-butyrolactone 514.49
    1-methoxy-2-propanol 219.51
    pyridine 307.57
    3-pentanone 138.11
    furfural 367.84
    n-dodecane 1.35
    diethylene glycol 170.96
    diisopropyl ether 17.95
    tert-amyl alcohol 72.06
    acetylacetone 253.21
    n-hexadecane 1.68
    acetophenone 147.17
    methyl propionate 162.28
    isopentyl acetate 90.9
    trichloroethylene 544.46
    n-nonanol 37.52
    cyclohexanol 102.74
    benzyl alcohol 134.09
    2-ethylhexanol 38.85
    isooctanol 36.57
    dipropyl ether 31.63
    1,2-dichlorobenzene 127.73
    ethyl lactate 73.47
    propylene carbonate 228.99
    n-methylformamide 207.52
    2-pentanol 48.45
    n-pentane 1.31
    1-propoxy-2-propanol 115.96
    1-methoxy-2-propyl acetate 133.75
    2-(2-methoxypropoxy) propanol 111.56
    mesitylene 24.19
    ε-caprolactone 290.56
    p-cymene 19.87
    epichlorohydrin 509.09
    1,1,1-trichloroethane 167.28
    2-aminoethanol 44.84
    morpholine-4-carbaldehyde 539.4
    sulfolane 550.71
    2,2,4-trimethylpentane 1.78
    2-methyltetrahydrofuran 259.24
    n-hexyl acetate 100.53
    isooctane 1.25
    2-(2-butoxyethoxy)ethanol 125.52
    sec-butyl acetate 78.6
    tert-butyl acetate 105.06
    decalin 4.18
    glycerin 79.42
    diglyme 227.93
    acrylic acid 136.9
    isopropyl myristate 40.72
    n-butyric acid 159.21
    acetyl acetate 135.12
    di(2-ethylhexyl) phthalate 60.97
    ethyl propionate 93.15
    nitromethane 430.65
    1,2-diethoxyethane 86.88
    benzonitrile 132.08
    trioctyl phosphate 41.85
    1-bromopropane 82.84
    gamma-valerolactone 638.84
    n-decanol 27.06
    triethyl phosphate 48.57
    4-methyl-2-pentanol 35.36
    propionitrile 86.48
    vinylene carbonate 250.33
    1,1,2-trichlorotrifluoroethane 315.07
    DMS 125.55
    cumene 25.65
    2-octanol 29.66
    2-hexanone 126.44
    octyl acetate 54.12
    limonene 25.88
    1,2-dimethoxyethane 280.4
    ethyl orthosilicate 43.8
    tributyl phosphate 47.05
    diacetone alcohol 138.26
    N,N-dimethylaniline 77.12
    acrylonitrile 135.45
    aniline 137.52
    1,3-propanediol 93.01
    bromobenzene 138.77
    dibromomethane 209.41
    1,1,2,2-tetrachloroethane 366.46
    2-methyl-cyclohexyl acetate 74.69
    tetrabutyl urea 68.9
    diisobutyl methanol 20.99
    2-phenylethanol 107.89
    styrene 51.92
    dioctyl adipate 68.49
    dimethyl sulfate 256.58
    ethyl butyrate 61.43
    methyl lactate 120.23
    butyl lactate 72.44
    diethyl carbonate 49.02
    propanediol butyl ether 90.92
    triethyl orthoformate 54.09
    p-tert-butyltoluene 17.77
    methyl 4-tert-butylbenzoate 106.83
    morpholine 390.99
    tert-butylamine 29.62
    n-dodecanol 19.63
    dimethoxymethane 354.68
    ethylene carbonate 200.19
    cyrene 185.5
    2-ethoxyethyl acetate 125.08
    2-ethylhexyl acetate 72.29
    1,2,4-trichlorobenzene 168.56
    4-methylpyridine 292.25
    dibutyl ether 30.81
    2,6-dimethyl-4-heptanol 20.99
    DEF 195.75
    dimethyl isosorbide 192.04
    tetrachloroethylene 220.82
    eugenol 112.18
    triacetin 125.28
    span 80 89.12
    1,4-butanediol 48.81
    1,1-dichloroethane 193.4
    2-methyl-1-pentanol 79.58
    methyl formate 194.98
    2-methyl-1-butanol 77.67
    n-decane 2.25
    butyronitrile 80.62
    3,7-dimethyl-1-octanol 36.58
    1-chlorooctane 16.65
    1-chlorotetradecane 7.63
    n-nonane 1.6
    undecane 1.69
    tert-butylcyclohexane 3.0
    cyclooctane 1.29
    cyclopentanol 132.94
    tetrahydropyran 230.83
    tert-amyl methyl ether 50.2
    2,5,8-trioxanonane 164.45
    1-hexene 13.41
    2-isopropoxyethanol 133.29
    2,2,2-trifluoroethanol 106.43
    methyl butyrate 118.49

    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