(3S,3aS,5aR,6S,8R,9bS)-3a,4,5,5a,6,7,8,9b-Octahydro-6,8-dihydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2(3H)-one

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  • Identifiers

    CAS number
    71241-93-5

    Molecular formula
    C15H22O4

    SMILES
    C[C@H]1[C@@H]2CC[C@]3([C@H](C[C@H](C(=C3[C@H]2OC1=O)C)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 47.3%
    Woody 37.16%
    Odorless 35.48%
    Spicy 34.39%
    Caramellic 26.42%
    Vanilla 25.94%
    Phenolic 25.64%
    Burnt 24.43%
    Mint 23.62%
    Creamy 22.72%

     

    Flavor
    Bitter 83.28%
    Sweet-like 22.53%
    Cedarleaf 21.77%
    Fatty 20.35%
    Fenugreek 20.22%
    Leaves 20.16%
    Ripe apricot 20.16%
    Lovage 20.05%
    Red fruit 19.8%
    Seedy 19.73%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    7.12 (neutral)

    Molecular weight
    266.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    835°C

    Flash point

    • 207.22 ˚C est.

  • Synonyms

    • 71241-93-5
    • (3S,3aS,5aR,6S,8R,9bS)-3a,4,5,5a,6,7,8,9b-Octahydro-6,8-dihydroxy-3,5a,9-trimethylnaphtho[1,2-b]furan-2(3H)-one
    • (3S,3aS,5aR,6S,8R,9bS)-3a,4,5,5a,6,7,8,9b-Octahydro-6,8-dihydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2(3H)-one
    • RefChem:208323
    • DTXSID801108128
    • 71241-93-5

  • Applications

    Chemical name: (3S,3aS,5aR,6S,8R,9bS)-3a,4,5,5a,6,7,8,9b-Octahydro-6,8-dihydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2(3H)-one; CAS number: 71241-93-5. This compound may be used as a chiral intermediate in pharmaceutical synthesis, as a potential fragrance component or odorant in perfumery, and as a specialty building block in cosmetics/personal care formulations; it may also serve as a precursor in polymer or materials chemistry and as a functional additive in coatings or inks. Applications are typically guided by formulation requirements and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 35.2
    methanol 132.96
    isopropanol 51.05
    water 3.35
    ethyl acetate 32.09
    n-propanol 39.06
    acetone 61.99
    n-butanol 41.56
    acetonitrile 22.24
    DMF 170.09
    toluene 20.6
    isobutanol 27.73
    1,4-dioxane 127.89
    methyl acetate 35.13
    THF 161.43
    2-butanone 45.2
    n-pentanol 16.67
    sec-butanol 15.01
    n-hexane 0.19
    ethylene glycol 29.7
    NMP 67.67
    cyclohexane 1.06
    DMSO 158.05
    n-butyl acetate 34.12
    n-octanol 12.52
    chloroform 103.7
    n-propyl acetate 26.01
    acetic acid 63.96
    dichloromethane 71.12
    cyclohexanone 84.4
    propylene glycol 15.47
    isopropyl acetate 31.96
    DMAc 101.1
    2-ethoxyethanol 62.46
    isopentanol 37.96
    n-heptane 0.27
    ethyl formate 36.15
    1,2-dichloroethane 41.3
    n-hexanol 26.21
    2-methoxyethanol 136.2
    isobutyl acetate 22.4
    tetrachloromethane 13.93
    n-pentyl acetate 29.12
    transcutol 111.58
    n-heptanol 19.84
    ethylbenzene 9.84
    MIBK 35.46
    2-propoxyethanol 94.59
    tert-butanol 49.41
    MTBE 10.65
    2-butoxyethanol 57.75
    propionic acid 31.83
    o-xylene 14.69
    formic acid 80.28
    diethyl ether 12.29
    m-xylene 17.97
    p-xylene 15.79
    chlorobenzene 29.61
    dimethyl carbonate 35.16
    n-octane 0.31
    formamide 111.32
    cyclopentanone 110.75
    2-pentanone 39.6
    anisole 27.77
    cyclopentyl methyl ether 31.29
    gamma-butyrolactone 112.61
    1-methoxy-2-propanol 93.74
    pyridine 75.08
    3-pentanone 25.78
    furfural 120.12
    n-dodecane 0.4
    diethylene glycol 111.98
    diisopropyl ether 4.88
    tert-amyl alcohol 17.72
    acetylacetone 66.98
    n-hexadecane 0.49
    acetophenone 39.07
    methyl propionate 30.08
    isopentyl acetate 37.29
    trichloroethylene 98.09
    n-nonanol 13.22
    cyclohexanol 26.91
    benzyl alcohol 41.78
    2-ethylhexanol 12.67
    isooctanol 16.68
    dipropyl ether 6.36
    1,2-dichlorobenzene 30.58
    ethyl lactate 26.67
    propylene carbonate 58.93
    n-methylformamide 94.55
    2-pentanol 15.89
    n-pentane 0.29
    1-propoxy-2-propanol 48.34
    1-methoxy-2-propyl acetate 52.93
    2-(2-methoxypropoxy) propanol 43.33
    mesitylene 11.11
    ε-caprolactone 61.21
    p-cymene 8.87
    epichlorohydrin 112.58
    1,1,1-trichloroethane 31.94
    2-aminoethanol 39.85
    morpholine-4-carbaldehyde 121.08
    sulfolane 121.42
    2,2,4-trimethylpentane 0.36
    2-methyltetrahydrofuran 39.51
    n-hexyl acetate 28.59
    isooctane 0.47
    2-(2-butoxyethoxy)ethanol 57.5
    sec-butyl acetate 18.95
    tert-butyl acetate 33.94
    decalin 0.88
    glycerin 52.6
    diglyme 109.32
    acrylic acid 38.32
    isopropyl myristate 12.18
    n-butyric acid 54.58
    acetyl acetate 37.59
    di(2-ethylhexyl) phthalate 21.47
    ethyl propionate 21.76
    nitromethane 104.29
    1,2-diethoxyethane 27.33
    benzonitrile 46.56
    trioctyl phosphate 16.05
    1-bromopropane 10.46
    gamma-valerolactone 150.77
    n-decanol 9.31
    triethyl phosphate 16.92
    4-methyl-2-pentanol 15.23
    propionitrile 24.24
    vinylene carbonate 72.16
    1,1,2-trichlorotrifluoroethane 93.33
    DMS 37.55
    cumene 8.01
    2-octanol 10.84
    2-hexanone 23.6
    octyl acetate 15.57
    limonene 8.32
    1,2-dimethoxyethane 94.88
    ethyl orthosilicate 15.41
    tributyl phosphate 16.11
    diacetone alcohol 51.99
    N,N-dimethylaniline 20.46
    acrylonitrile 45.45
    aniline 36.66
    1,3-propanediol 82.87
    bromobenzene 23.98
    dibromomethane 34.45
    1,1,2,2-tetrachloroethane 71.31
    2-methyl-cyclohexyl acetate 25.96
    tetrabutyl urea 22.39
    diisobutyl methanol 9.66
    2-phenylethanol 46.55
    styrene 10.12
    dioctyl adipate 19.82
    dimethyl sulfate 59.76
    ethyl butyrate 21.52
    methyl lactate 39.81
    butyl lactate 32.54
    diethyl carbonate 18.3
    propanediol butyl ether 39.73
    triethyl orthoformate 18.78
    p-tert-butyltoluene 8.77
    methyl 4-tert-butylbenzoate 40.04
    morpholine 101.33
    tert-butylamine 14.82
    n-dodecanol 6.44
    dimethoxymethane 104.67
    ethylene carbonate 61.05
    cyrene 56.29
    2-ethoxyethyl acetate 48.23
    2-ethylhexyl acetate 25.77
    1,2,4-trichlorobenzene 36.62
    4-methylpyridine 61.96
    dibutyl ether 7.13
    2,6-dimethyl-4-heptanol 9.66
    DEF 37.79
    dimethyl isosorbide 72.67
    tetrachloroethylene 56.84
    eugenol 47.62
    triacetin 36.79
    span 80 34.26
    1,4-butanediol 25.03
    1,1-dichloroethane 32.67
    2-methyl-1-pentanol 16.47
    methyl formate 80.25
    2-methyl-1-butanol 22.33
    n-decane 0.69
    butyronitrile 24.35
    3,7-dimethyl-1-octanol 12.38
    1-chlorooctane 4.33
    1-chlorotetradecane 1.77
    n-nonane 0.49
    undecane 0.51
    tert-butylcyclohexane 0.72
    cyclooctane 0.43
    cyclopentanol 33.99
    tetrahydropyran 50.32
    tert-amyl methyl ether 7.77
    2,5,8-trioxanonane 71.2
    1-hexene 1.2
    2-isopropoxyethanol 41.59
    2,2,2-trifluoroethanol 48.14
    methyl butyrate 29.6

    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