2-Butenoic acid, 2-methyl-, 4,4a,5,6,7,8,8a,9-octahydro-3,4a,5-trimethyl-6-[[3-(methylthio)-1-oxo-2-propenyl]oxy]naphtho[2,3-b]furan-4-yl ester, [4S-[4I+/-(Z),4aI+/-,5I+/-,6I(2)(Z),8aI+/-]]-

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  • Identifiers

    CAS number
    34335-97-2

    Molecular formula
    C24H32O5S

    SMILES
    C/C=C(/C)\C(=O)O[C@@H]1C2=C(C[C@@H]3[C@]1([C@H]([C@@H](CC3)OC(=O)/C=C\SC)C)C)OC=C2C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 30.2%
    Mint 30.09%
    Herbal 26.97%
    Spicy 26.27%
    Sweet 24.02%
    Meaty 23.54%
    Odorless 23.43%
    Woody 21.94%
    Fruity 20.53%
    Cooling 19.8%

     

    Flavor
    Bitter 55.53%
    Odorless 21.69%
    Parsley 20.19%
    Cedarleaf 20.06%
    Heather 19.9%
    Broom 19.81%
    Genet 19.55%
    Leaves 19.47%
    Lovage 19.35%
    Ripe apricot 19.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    6.89 (neutral)

    Molecular weight
    432.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    501°C

    Flash point

    • 239.31 ˚C est.

  • Synonyms

    • DTXSID901098964
    • 2-Butenoic acid, 2-methyl-, 4,4a,5,6,7,8,8a,9-octahydro-3,4a,5-trimethyl-6-[[3-(methylthio)-1-oxo-2-propenyl]oxy]naphtho[2,3-b]furan-4-yl ester, [4S-[4I+/-(Z),4aI+/-,5I+/-,6I(2)(Z),8aI+/-]]-
    • 34335-97-2
    • 34335-97-2

  • Applications

    Chemical name: 2-Butenoic acid, 2-methyl-, 4,4a,5,6,7,8,8a,9-octahydro-3,4a,5-trimethyl-6-[[3-(methylthio)-1-oxo-2-propenyl]oxy]naphtho[2,3-b]furan-4-yl ester, [4S-[4I+/-(Z),4aI+/-,5I+/-,6I(2)(Z),8aI+/-]]-; CAS number: 34335-97-2. In practice, this complex ester is primarily considered as an advanced intermediate or building block in organic synthesis, notably in pharmaceutical and agrochemical programs, enabling the construction of chiral, polycyclic scaffolds. It is commonly evaluated as a precursor or synthetic intermediate in medicinal chemistry workflows and may serve as a scaffold for developing natural-product–like motifs. Depending on formulation goals, it may be explored for polymer or coating-related applications due to its rigid polycyclic architecture. Additionally, the compound may be assessed as a fragrance fixative or odorant component in perfumery research, while remaining subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 45.67
    methanol 27.95
    isopropanol 45.73
    water 0.04
    ethyl acetate 128.4
    n-propanol 73.9
    acetone 108.38
    n-butanol 84.97
    acetonitrile 28.89
    DMF 135.25
    toluene 194.94
    isobutanol 65.1
    1,4-dioxane 234.06
    methyl acetate 105.52
    THF 320.91
    2-butanone 198.37
    n-pentanol 87.12
    sec-butanol 76.31
    n-hexane 7.08
    ethylene glycol 3.53
    NMP 222.72
    cyclohexane 25.0
    DMSO 68.51
    n-butyl acetate 99.95
    n-octanol 29.58
    chloroform 475.4
    n-propyl acetate 92.69
    acetic acid 65.87
    dichloromethane 328.24
    cyclohexanone 330.24
    propylene glycol 7.96
    isopropyl acetate 103.06
    DMAc 322.87
    2-ethoxyethanol 104.84
    isopentanol 88.69
    n-heptane 3.79
    ethyl formate 50.34
    1,2-dichloroethane 207.61
    n-hexanol 87.42
    2-methoxyethanol 91.02
    isobutyl acetate 76.63
    tetrachloromethane 54.79
    n-pentyl acetate 100.23
    transcutol 247.56
    n-heptanol 48.72
    ethylbenzene 76.29
    MIBK 103.11
    2-propoxyethanol 147.63
    tert-butanol 47.08
    MTBE 84.87
    2-butoxyethanol 105.6
    propionic acid 54.78
    o-xylene 95.86
    formic acid 16.35
    diethyl ether 131.17
    m-xylene 92.33
    p-xylene 98.95
    chlorobenzene 181.04
    dimethyl carbonate 54.22
    n-octane 1.97
    formamide 27.14
    cyclopentanone 229.75
    2-pentanone 165.43
    anisole 111.6
    cyclopentyl methyl ether 168.41
    gamma-butyrolactone 188.02
    1-methoxy-2-propanol 89.7
    pyridine 249.84
    3-pentanone 156.62
    furfural 167.9
    n-dodecane 1.83
    diethylene glycol 57.55
    diisopropyl ether 34.98
    tert-amyl alcohol 70.91
    acetylacetone 139.72
    n-hexadecane 2.26
    acetophenone 128.23
    methyl propionate 112.43
    isopentyl acetate 109.54
    trichloroethylene 416.54
    n-nonanol 33.87
    cyclohexanol 123.03
    benzyl alcohol 113.84
    2-ethylhexanol 51.88
    isooctanol 42.7
    dipropyl ether 41.35
    1,2-dichlorobenzene 147.82
    ethyl lactate 40.83
    propylene carbonate 112.59
    n-methylformamide 47.32
    2-pentanol 71.11
    n-pentane 8.68
    1-propoxy-2-propanol 89.08
    1-methoxy-2-propyl acetate 119.26
    2-(2-methoxypropoxy) propanol 89.11
    mesitylene 45.53
    ε-caprolactone 247.49
    p-cymene 31.53
    epichlorohydrin 287.68
    1,1,1-trichloroethane 187.7
    2-aminoethanol 14.89
    morpholine-4-carbaldehyde 242.14
    sulfolane 185.37
    2,2,4-trimethylpentane 6.38
    2-methyltetrahydrofuran 225.48
    n-hexyl acetate 99.69
    isooctane 3.95
    2-(2-butoxyethoxy)ethanol 116.21
    sec-butyl acetate 85.84
    tert-butyl acetate 91.55
    decalin 11.73
    glycerin 16.33
    diglyme 193.81
    acrylic acid 46.32
    isopropyl myristate 37.46
    n-butyric acid 105.75
    acetyl acetate 84.57
    di(2-ethylhexyl) phthalate 55.75
    ethyl propionate 80.74
    nitromethane 91.8
    1,2-diethoxyethane 113.61
    benzonitrile 99.79
    trioctyl phosphate 34.36
    1-bromopropane 149.09
    gamma-valerolactone 355.88
    n-decanol 23.12
    triethyl phosphate 44.46
    4-methyl-2-pentanol 47.16
    propionitrile 57.19
    vinylene carbonate 118.95
    1,1,2-trichlorotrifluoroethane 148.06
    DMS 90.49
    cumene 44.23
    2-octanol 31.31
    2-hexanone 123.03
    octyl acetate 52.33
    limonene 41.17
    1,2-dimethoxyethane 156.88
    ethyl orthosilicate 46.6
    tributyl phosphate 40.28
    diacetone alcohol 87.87
    N,N-dimethylaniline 74.63
    acrylonitrile 55.92
    aniline 154.18
    1,3-propanediol 37.92
    bromobenzene 196.34
    dibromomethane 235.39
    1,1,2,2-tetrachloroethane 342.05
    2-methyl-cyclohexyl acetate 83.08
    tetrabutyl urea 55.92
    diisobutyl methanol 24.87
    2-phenylethanol 116.77
    styrene 91.07
    dioctyl adipate 60.34
    dimethyl sulfate 73.5
    ethyl butyrate 68.53
    methyl lactate 43.54
    butyl lactate 62.73
    diethyl carbonate 47.16
    propanediol butyl ether 52.55
    triethyl orthoformate 58.23
    p-tert-butyltoluene 27.44
    methyl 4-tert-butylbenzoate 94.66
    morpholine 266.09
    tert-butylamine 29.81
    n-dodecanol 16.33
    dimethoxymethane 129.96
    ethylene carbonate 110.27
    cyrene 108.86
    2-ethoxyethyl acetate 148.29
    2-ethylhexyl acetate 94.57
    1,2,4-trichlorobenzene 188.18
    4-methylpyridine 266.45
    dibutyl ether 37.08
    2,6-dimethyl-4-heptanol 24.87
    DEF 170.57
    dimethyl isosorbide 148.8
    tetrachloroethylene 213.63
    eugenol 92.61
    triacetin 92.66
    span 80 75.69
    1,4-butanediol 20.91
    1,1-dichloroethane 196.66
    2-methyl-1-pentanol 105.02
    methyl formate 36.18
    2-methyl-1-butanol 100.49
    n-decane 3.31
    butyronitrile 63.04
    3,7-dimethyl-1-octanol 35.59
    1-chlorooctane 20.24
    1-chlorotetradecane 8.54
    n-nonane 2.53
    undecane 2.35
    tert-butylcyclohexane 7.4
    cyclooctane 7.0
    cyclopentanol 86.32
    tetrahydropyran 281.0
    tert-amyl methyl ether 82.17
    2,5,8-trioxanonane 126.65
    1-hexene 38.94
    2-isopropoxyethanol 90.77
    2,2,2-trifluoroethanol 30.45
    methyl butyrate 100.09

    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