(1aR,1bS,4aR,5S,5aS,8R,8aS)-Octahydro-8-methoxy-1a,3,3-trimethyl-8H-cyclopenta(f)cycloprop(d)isobenzofuran-5,5a(6H)-diol

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  • Identifiers

    CAS number
    243447-93-0

    Molecular formula
    C16H26O4

    SMILES
    C[C@]12C[C@]13[C@@H](OC[C@@]3([C@H]([C@H]4[C@@H]2CC(C4)(C)C)O)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Woody 68.53%
    Spicy 43.8%
    Amber 38.45%
    Dry 35.38%
    Camphoreous 35.14%
    Balsamic 33.46%
    Cedar 32.34%
    Earthy 31.47%
    Odorless 30.71%
    Mint 29.76%

     

    Flavor
    Bitter 61.34%
    Earthy 36.24%
    Woody 31.13%
    Earth 29.95%
    Camphor 27.93%
    Pine 26.92%
    Herbal 25.54%
    Sweet 24.74%
    Patchouli 23.72%
    Spicy 23.46%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.42 (neutral)

    Molecular weight
    282.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    409°C

    Flash point

    • 139.01 ˚C est.

  • Synonyms

    • 243447-93-0
    • (1aR,1bS,4aR,5S,5aS,8R,8aS)-Octahydro-8-methoxy-1a,3,3-trimethyl-8H-cyclopenta[f]cycloprop[d]isobenzofuran-5,5a(6H)-diol
    • (1aR,1bS,4aR,5S,5aS,8R,8aS)-Octahydro-8-methoxy-1a,3,3-trimethyl-8H-cyclopenta(f)cycloprop(d)isobenzofuran-5,5a(6H)-diol
    • RefChem:204776
    • DTXSID001105132
    • 243447-93-0

  • Applications

    CAS 243447-93-0, (1aR,1bS,4aR,5S,5aS,8R,8aS)-Octahydro-8-methoxy-1a,3,3-trimethyl-8H-cyclopenta(f)cycloprop(d)isobenzofuran-5,5a(6H)-diol has typical applications such as: serving as an intermediate and a chiral building block in pharmaceutical synthesis; used in research and development for the synthesis of complex organic compounds in fine chemicals; considered as a precursor for fragrance and cosmetic formulation development; may be evaluated as an intermediate in agrochemical discovery; and potentially employed as a starting material for materials or polymer-related research in synthetic chemistry, with applicability depending on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 40.23
    methanol 93.9
    isopropanol 43.69
    water 2.77
    ethyl acetate 37.37
    n-propanol 35.71
    acetone 64.26
    n-butanol 37.77
    acetonitrile 42.57
    DMF 120.46
    toluene 20.4
    isobutanol 28.24
    1,4-dioxane 74.08
    methyl acetate 34.63
    THF 156.44
    2-butanone 44.84
    n-pentanol 21.85
    sec-butanol 20.42
    n-hexane 0.66
    ethylene glycol 39.16
    NMP 82.96
    cyclohexane 1.63
    DMSO 120.2
    n-butyl acetate 31.73
    n-octanol 17.28
    chloroform 91.74
    n-propyl acetate 27.18
    acetic acid 65.35
    dichloromethane 58.95
    cyclohexanone 73.21
    propylene glycol 28.29
    isopropyl acetate 37.89
    DMAc 77.66
    2-ethoxyethanol 64.6
    isopentanol 34.3
    n-heptane 1.22
    ethyl formate 38.73
    1,2-dichloroethane 38.27
    n-hexanol 32.67
    2-methoxyethanol 125.31
    isobutyl acetate 26.73
    tetrachloromethane 17.03
    n-pentyl acetate 31.15
    transcutol 64.7
    n-heptanol 26.2
    ethylbenzene 11.11
    MIBK 40.68
    2-propoxyethanol 95.77
    tert-butanol 40.21
    MTBE 18.99
    2-butoxyethanol 65.58
    propionic acid 32.01
    o-xylene 14.66
    formic acid 73.93
    diethyl ether 21.33
    m-xylene 19.71
    p-xylene 15.15
    chlorobenzene 30.12
    dimethyl carbonate 38.27
    n-octane 0.79
    formamide 89.04
    cyclopentanone 108.54
    2-pentanone 46.1
    anisole 27.39
    cyclopentyl methyl ether 42.91
    gamma-butyrolactone 102.93
    1-methoxy-2-propanol 101.94
    pyridine 52.85
    3-pentanone 28.97
    furfural 105.39
    n-dodecane 0.74
    diethylene glycol 105.73
    diisopropyl ether 9.74
    tert-amyl alcohol 22.23
    acetylacetone 68.67
    n-hexadecane 0.88
    acetophenone 39.46
    methyl propionate 36.16
    isopentyl acetate 34.7
    trichloroethylene 86.64
    n-nonanol 18.65
    cyclohexanol 26.18
    benzyl alcohol 36.53
    2-ethylhexanol 18.81
    isooctanol 23.56
    dipropyl ether 13.89
    1,2-dichlorobenzene 31.6
    ethyl lactate 33.08
    propylene carbonate 61.97
    n-methylformamide 77.59
    2-pentanol 20.69
    n-pentane 1.06
    1-propoxy-2-propanol 57.51
    1-methoxy-2-propyl acetate 56.86
    2-(2-methoxypropoxy) propanol 43.65
    mesitylene 12.19
    ε-caprolactone 58.03
    p-cymene 12.63
    epichlorohydrin 105.39
    1,1,1-trichloroethane 36.85
    2-aminoethanol 47.17
    morpholine-4-carbaldehyde 105.4
    sulfolane 122.29
    2,2,4-trimethylpentane 1.17
    2-methyltetrahydrofuran 48.3
    n-hexyl acetate 34.18
    isooctane 1.47
    2-(2-butoxyethoxy)ethanol 55.65
    sec-butyl acetate 22.13
    tert-butyl acetate 41.13
    decalin 1.87
    glycerin 66.95
    diglyme 95.66
    acrylic acid 40.0
    isopropyl myristate 14.36
    n-butyric acid 53.13
    acetyl acetate 42.59
    di(2-ethylhexyl) phthalate 22.5
    ethyl propionate 26.6
    nitromethane 107.59
    1,2-diethoxyethane 24.7
    benzonitrile 45.44
    trioctyl phosphate 17.99
    1-bromopropane 14.7
    gamma-valerolactone 134.29
    n-decanol 12.84
    triethyl phosphate 19.28
    4-methyl-2-pentanol 21.48
    propionitrile 34.71
    vinylene carbonate 67.01
    1,1,2-trichlorotrifluoroethane 99.53
    DMS 32.15
    cumene 10.46
    2-octanol 15.14
    2-hexanone 27.88
    octyl acetate 18.8
    limonene 13.05
    1,2-dimethoxyethane 78.9
    ethyl orthosilicate 17.96
    tributyl phosphate 16.39
    diacetone alcohol 56.61
    N,N-dimethylaniline 22.07
    acrylonitrile 53.95
    aniline 31.2
    1,3-propanediol 67.68
    bromobenzene 28.25
    dibromomethane 34.11
    1,1,2,2-tetrachloroethane 64.47
    2-methyl-cyclohexyl acetate 31.25
    tetrabutyl urea 22.74
    diisobutyl methanol 13.79
    2-phenylethanol 47.75
    styrene 11.05
    dioctyl adipate 22.21
    dimethyl sulfate 61.43
    ethyl butyrate 25.63
    methyl lactate 49.45
    butyl lactate 36.5
    diethyl carbonate 19.84
    propanediol butyl ether 46.74
    triethyl orthoformate 22.41
    p-tert-butyltoluene 12.41
    methyl 4-tert-butylbenzoate 46.04
    morpholine 74.64
    tert-butylamine 17.43
    n-dodecanol 8.76
    dimethoxymethane 109.63
    ethylene carbonate 55.57
    cyrene 66.54
    2-ethoxyethyl acetate 44.66
    2-ethylhexyl acetate 25.88
    1,2,4-trichlorobenzene 40.49
    4-methylpyridine 48.65
    dibutyl ether 9.02
    2,6-dimethyl-4-heptanol 13.79
    DEF 37.01
    dimethyl isosorbide 78.23
    tetrachloroethylene 47.18
    eugenol 51.38
    triacetin 39.42
    span 80 37.69
    1,4-butanediol 32.24
    1,1-dichloroethane 35.32
    2-methyl-1-pentanol 19.74
    methyl formate 71.74
    2-methyl-1-butanol 24.57
    n-decane 1.32
    butyronitrile 35.49
    3,7-dimethyl-1-octanol 17.91
    1-chlorooctane 7.3
    1-chlorotetradecane 2.97
    n-nonane 1.03
    undecane 0.95
    tert-butylcyclohexane 1.78
    cyclooctane 1.01
    cyclopentanol 37.16
    tetrahydropyran 40.77
    tert-amyl methyl ether 15.31
    2,5,8-trioxanonane 64.42
    1-hexene 2.98
    2-isopropoxyethanol 45.85
    2,2,2-trifluoroethanol 50.41
    methyl butyrate 33.1

    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