(1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one

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  • Identifiers

    CAS number
    124869-07-4

    Molecular formula
    C14H18O3

    SMILES
    CC1(C=CC(=O)[C@H]2[C@H]1CC=C3[C@@H]2[C@H](OC3)O)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 50.41%
    Woody 48.21%
    Herbal 36.53%
    Mint 35.01%
    Sweet 33.87%
    Green 29.48%
    Camphoreous 23.24%
    Fresh 21.54%
    Tobacco 21.47%
    Warm 21.24%

     

    Flavor
    Bitter 85.75%
    Cedarleaf 21.44%
    Lovage 20.38%
    Basil 19.53%
    Ripe apricot 19.39%
    Leaves 18.99%
    Red fruit 18.9%
    Sweet-like 18.68%
    Shrimp 18.43%
    Parsley 18.4%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    6.93 (neutral)

    Molecular weight
    234.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    455°C

    Flash point

    • 187.44 ˚C est.

  • Synonyms

    • DTXSID801111935
    • 124869-07-4
    • (1S,5aR,9aS,9bR)-1-Hydroxy-6,6-dimethyl-3,5,5a,6,9a,9b-hexahydronaphtho[1,2-c]furan-9(1H)-one
    • Naphtho[1,2-c]furan-9(1H)-one, 3,5,5a,6,9a,9b-hexahydro-1-hydroxy-6,6-dimethyl-, [1S-(1I+/-,5aI(2),9aI+/-,9bI(2))]-
    • 124869-07-4

  • Applications

    The compound (1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one (CAS 124869-07-4) is primarily viewed as an organic synthesis intermediate with potential applications across several industries. In fragrance chemistry, it may serve as an odorant or aroma-building block; in cosmetics/personal care, it could be evaluated as a fragrance ingredient subject to regulatory limits; in pharmaceuticals, it may function as a chiral building block or synthetic intermediate; in industrial manufacturing, it may be used as a precursor for complex molecules; in polymers/plastics, it may serve as a specialty intermediate for polymer synthesis; in coatings and inks, it could be explored as a processing additive or aromatic linker, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.69
    methanol 31.44
    isopropanol 17.73
    water 1.38
    ethyl acetate 30.04
    n-propanol 16.72
    acetone 50.18
    n-butanol 16.88
    acetonitrile 32.27
    DMF 116.17
    toluene 30.77
    isobutanol 14.59
    1,4-dioxane 74.32
    methyl acetate 37.52
    THF 93.51
    2-butanone 42.69
    n-pentanol 12.26
    sec-butanol 9.8
    n-hexane 0.33
    ethylene glycol 13.5
    NMP 78.2
    cyclohexane 1.82
    DMSO 82.48
    n-butyl acetate 27.77
    n-octanol 13.77
    chloroform 115.9
    n-propyl acetate 23.57
    acetic acid 27.49
    dichloromethane 88.42
    cyclohexanone 72.61
    propylene glycol 10.29
    isopropyl acetate 26.46
    DMAc 104.79
    2-ethoxyethanol 32.65
    isopentanol 20.17
    n-heptane 1.02
    ethyl formate 32.01
    1,2-dichloroethane 47.3
    n-hexanol 22.71
    2-methoxyethanol 64.2
    isobutyl acetate 21.72
    tetrachloromethane 13.4
    n-pentyl acetate 21.57
    transcutol 66.61
    n-heptanol 17.61
    ethylbenzene 13.76
    MIBK 30.01
    2-propoxyethanol 57.91
    tert-butanol 23.26
    MTBE 9.72
    2-butoxyethanol 35.23
    propionic acid 21.83
    o-xylene 22.67
    formic acid 22.0
    diethyl ether 9.99
    m-xylene 27.2
    p-xylene 23.56
    chlorobenzene 39.88
    dimethyl carbonate 33.68
    n-octane 0.9
    formamide 40.24
    cyclopentanone 89.53
    2-pentanone 33.65
    anisole 32.48
    cyclopentyl methyl ether 27.99
    gamma-butyrolactone 87.53
    1-methoxy-2-propanol 48.72
    pyridine 68.04
    3-pentanone 28.03
    furfural 92.27
    n-dodecane 1.34
    diethylene glycol 59.65
    diisopropyl ether 5.7
    tert-amyl alcohol 10.93
    acetylacetone 56.6
    n-hexadecane 1.59
    acetophenone 44.15
    methyl propionate 33.56
    isopentyl acetate 30.5
    trichloroethylene 101.89
    n-nonanol 14.97
    cyclohexanol 19.89
    benzyl alcohol 34.6
    2-ethylhexanol 16.06
    isooctanol 15.65
    dipropyl ether 10.42
    1,2-dichlorobenzene 40.12
    ethyl lactate 22.27
    propylene carbonate 51.51
    n-methylformamide 49.56
    2-pentanol 9.4
    n-pentane 0.46
    1-propoxy-2-propanol 33.28
    1-methoxy-2-propyl acetate 42.66
    2-(2-methoxypropoxy) propanol 38.09
    mesitylene 16.64
    ε-caprolactone 54.2
    p-cymene 14.59
    epichlorohydrin 86.07
    1,1,1-trichloroethane 42.2
    2-aminoethanol 17.71
    morpholine-4-carbaldehyde 99.99
    sulfolane 87.89
    2,2,4-trimethylpentane 0.66
    2-methyltetrahydrofuran 35.1
    n-hexyl acetate 27.59
    isooctane 0.88
    2-(2-butoxyethoxy)ethanol 41.44
    sec-butyl acetate 19.15
    tert-butyl acetate 27.92
    decalin 1.98
    glycerin 27.71
    diglyme 72.81
    acrylic acid 25.96
    isopropyl myristate 16.52
    n-butyric acid 31.98
    acetyl acetate 33.56
    di(2-ethylhexyl) phthalate 23.34
    ethyl propionate 22.28
    nitromethane 65.06
    1,2-diethoxyethane 23.41
    benzonitrile 48.34
    trioctyl phosphate 17.23
    1-bromopropane 16.27
    gamma-valerolactone 107.0
    n-decanol 12.39
    triethyl phosphate 19.6
    4-methyl-2-pentanol 11.9
    propionitrile 30.97
    vinylene carbonate 61.81
    1,1,2-trichlorotrifluoroethane 60.92
    DMS 32.79
    cumene 11.95
    2-octanol 10.53
    2-hexanone 26.43
    octyl acetate 20.68
    limonene 15.07
    1,2-dimethoxyethane 57.76
    ethyl orthosilicate 18.16
    tributyl phosphate 18.1
    diacetone alcohol 37.83
    N,N-dimethylaniline 27.45
    acrylonitrile 51.52
    aniline 36.72
    1,3-propanediol 29.71
    bromobenzene 41.11
    dibromomethane 45.58
    1,1,2,2-tetrachloroethane 75.03
    2-methyl-cyclohexyl acetate 29.25
    tetrabutyl urea 27.62
    diisobutyl methanol 12.14
    2-phenylethanol 42.28
    styrene 15.65
    dioctyl adipate 24.17
    dimethyl sulfate 49.85
    ethyl butyrate 23.73
    methyl lactate 31.94
    butyl lactate 23.48
    diethyl carbonate 20.77
    propanediol butyl ether 26.66
    triethyl orthoformate 21.09
    p-tert-butyltoluene 13.73
    methyl 4-tert-butylbenzoate 40.09
    morpholine 60.48
    tert-butylamine 10.94
    n-dodecanol 10.13
    dimethoxymethane 67.92
    ethylene carbonate 48.84
    cyrene 52.76
    2-ethoxyethyl acetate 31.39
    2-ethylhexyl acetate 24.42
    1,2,4-trichlorobenzene 47.08
    4-methylpyridine 65.35
    dibutyl ether 10.09
    2,6-dimethyl-4-heptanol 12.14
    DEF 40.57
    dimethyl isosorbide 70.58
    tetrachloroethylene 48.98
    eugenol 42.9
    triacetin 34.84
    span 80 29.39
    1,4-butanediol 14.22
    1,1-dichloroethane 41.39
    2-methyl-1-pentanol 13.99
    methyl formate 47.34
    2-methyl-1-butanol 13.75
    n-decane 1.83
    butyronitrile 27.25
    3,7-dimethyl-1-octanol 15.45
    1-chlorooctane 8.33
    1-chlorotetradecane 4.48
    n-nonane 1.34
    undecane 1.56
    tert-butylcyclohexane 1.61
    cyclooctane 0.99
    cyclopentanol 22.57
    tetrahydropyran 34.83
    tert-amyl methyl ether 8.81
    2,5,8-trioxanonane 63.42
    1-hexene 2.01
    2-isopropoxyethanol 26.91
    2,2,2-trifluoroethanol 22.81
    methyl butyrate 30.7

    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