(3aR,3bR,4R,5S,7aS,8R,8aR)-3a,4,5,6,7,7a,8,8a-Octahydro-3a,4,7a,8a-tetrahydroxy-3,5,8-trimethyl-2-(1-methylethyl)-1H-3b,8-(epoxyethano)cyclopent(a)inden-10-one

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  • Identifiers

    CAS number
    65230-04-8

    Molecular formula
    C20H30O6

    SMILES
    C[C@H]1CC[C@@]2([C@@]3(CC(=O)O[C@@]2([C@@H]1O)[C@@]4([C@]3(CC(=C4C)C(C)C)O)O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 47.73%
    Odorless 42.73%
    Spicy 33.03%
    Sweet 30.31%
    Cooling 28.37%
    Camphoreous 26.83%
    Mint 26.67%
    Balsamic 23.93%
    Dry 22.66%
    Herbal 22.62%

     

    Flavor
    Bitter 73.08%
    Sweet-like 23.18%
    Cedarleaf 22.65%
    Ripe apricot 21.13%
    Red fruit 20.92%
    Patchouli 20.76%
    Odorless 20.71%
    Leaves 20.7%
    Soil 20.47%
    Beet 20.43%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    7.71 (neutral)

    Molecular weight
    366.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    1132°C

    Flash point

    • 219.96 ˚C est.

  • Synonyms

    • (3aR,3bR,4R,5S,7aS,8R,8aR)-3a,4,5,6,7,7a,8,8a-Octahydro-3a,4,7a,8a-tetrahydroxy-3,5,8-trimethyl-2-(1-methylethyl)-1H-3b,8-(epoxyethano)cyclopent[a]inden-10-one
    • 65230-04-8
    • (3aR,3bR,4R,5S,7aS,8R,8aR)-3a,4,5,6,7,7a,8,8a-Octahydro-3a,4,7a,8a-tetrahydroxy-3,5,8-trimethyl-2-(1-methylethyl)-1H-3b,8-(epoxyethano)cyclopent(a)inden-10-one
    • RefChem:207838
    • DTXSID201099709
    • 65230-04-8

  • Applications

    Chemical name: (3aR,3bR,4R,5S,7aS,8R,8aR)-3a,4,5,6,7,7a,8,8a-Octahydro-3a,4,7a,8a-tetrahydroxy-3,5,8-trimethyl-2-(1-methylethyl)-1H-3b,8-(epoxyethano)cyclopent(a)inden-10-one; CAS 65230-04-8. This highly functionalized, polyhydroxylated terpene-like compound is primarily used as an intermediate and fragrance ingredient in industry. In perfumery and flavors, it is evaluated as an odorant for fragrance formulations; in cosmetics and personal care, it may be incorporated as a fragrance component. It can serve as a chiral building block in organic synthesis for pharmaceutical research, and may be explored as a reactive polyol or crosslinking modifier in polymer and coating systems such as epoxy or polyurethane formulations. It may also be used as a starting point for the synthesis of more complex specialty chemicals, with use depending on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.54
    methanol 49.56
    isopropanol 20.41
    water 0.69
    ethyl acetate 9.43
    n-propanol 18.73
    acetone 27.2
    n-butanol 17.99
    acetonitrile 7.13
    DMF 106.18
    toluene 6.44
    isobutanol 13.16
    1,4-dioxane 42.27
    methyl acetate 11.78
    THF 81.08
    2-butanone 21.47
    n-pentanol 13.21
    sec-butanol 9.63
    n-hexane 0.25
    ethylene glycol 15.72
    NMP 74.76
    cyclohexane 0.66
    DMSO 89.45
    n-butyl acetate 12.82
    n-octanol 6.29
    chloroform 20.44
    n-propyl acetate 9.01
    acetic acid 18.99
    dichloromethane 15.6
    cyclohexanone 44.85
    propylene glycol 12.65
    isopropyl acetate 9.56
    DMAc 66.83
    2-ethoxyethanol 29.17
    isopentanol 14.95
    n-heptane 0.25
    ethyl formate 12.75
    1,2-dichloroethane 13.35
    n-hexanol 15.76
    2-methoxyethanol 58.23
    isobutyl acetate 8.51
    tetrachloromethane 4.77
    n-pentyl acetate 14.49
    transcutol 15.93
    n-heptanol 12.32
    ethylbenzene 4.15
    MIBK 13.53
    2-propoxyethanol 47.56
    tert-butanol 17.95
    MTBE 4.98
    2-butoxyethanol 29.96
    propionic acid 11.93
    o-xylene 4.85
    formic acid 25.28
    diethyl ether 6.26
    m-xylene 5.4
    p-xylene 5.96
    chlorobenzene 9.02
    dimethyl carbonate 13.63
    n-octane 0.22
    formamide 33.34
    cyclopentanone 68.15
    2-pentanone 17.89
    anisole 8.41
    cyclopentyl methyl ether 15.98
    gamma-butyrolactone 51.58
    1-methoxy-2-propanol 45.03
    pyridine 28.56
    3-pentanone 12.23
    furfural 43.97
    n-dodecane 0.19
    diethylene glycol 51.63
    diisopropyl ether 1.98
    tert-amyl alcohol 8.74
    acetylacetone 23.47
    n-hexadecane 0.24
    acetophenone 15.93
    methyl propionate 12.64
    isopentyl acetate 13.67
    trichloroethylene 26.64
    n-nonanol 6.83
    cyclohexanol 13.45
    benzyl alcohol 17.19
    2-ethylhexanol 6.89
    isooctanol 9.53
    dipropyl ether 3.86
    1,2-dichlorobenzene 9.71
    ethyl lactate 11.16
    propylene carbonate 23.01
    n-methylformamide 39.28
    2-pentanol 7.77
    n-pentane 0.31
    1-propoxy-2-propanol 23.93
    1-methoxy-2-propyl acetate 21.04
    2-(2-methoxypropoxy) propanol 15.4
    mesitylene 3.42
    ε-caprolactone 29.6
    p-cymene 3.87
    epichlorohydrin 48.67
    1,1,1-trichloroethane 8.87
    2-aminoethanol 21.13
    morpholine-4-carbaldehyde 74.33
    sulfolane 80.63
    2,2,4-trimethylpentane 0.23
    2-methyltetrahydrofuran 22.21
    n-hexyl acetate 13.18
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 18.78
    sec-butyl acetate 6.38
    tert-butyl acetate 10.87
    decalin 0.58
    glycerin 29.46
    diglyme 31.93
    acrylic acid 14.72
    isopropyl myristate 5.35
    n-butyric acid 16.06
    acetyl acetate 9.8
    di(2-ethylhexyl) phthalate 10.03
    ethyl propionate 7.5
    nitromethane 33.56
    1,2-diethoxyethane 8.52
    benzonitrile 15.85
    trioctyl phosphate 8.54
    1-bromopropane 4.92
    gamma-valerolactone 83.71
    n-decanol 4.47
    triethyl phosphate 6.33
    4-methyl-2-pentanol 6.49
    propionitrile 9.84
    vinylene carbonate 23.76
    1,1,2-trichlorotrifluoroethane 40.66
    DMS 14.11
    cumene 3.46
    2-octanol 6.46
    2-hexanone 13.91
    octyl acetate 7.55
    limonene 4.12
    1,2-dimethoxyethane 37.03
    ethyl orthosilicate 5.8
    tributyl phosphate 7.15
    diacetone alcohol 20.9
    N,N-dimethylaniline 8.53
    acrylonitrile 15.61
    aniline 11.37
    1,3-propanediol 33.51
    bromobenzene 7.51
    dibromomethane 9.14
    1,1,2,2-tetrachloroethane 21.73
    2-methyl-cyclohexyl acetate 11.39
    tetrabutyl urea 12.3
    diisobutyl methanol 4.16
    2-phenylethanol 21.7
    styrene 3.84
    dioctyl adipate 8.57
    dimethyl sulfate 27.61
    ethyl butyrate 7.66
    methyl lactate 19.27
    butyl lactate 14.24
    diethyl carbonate 5.56
    propanediol butyl ether 17.75
    triethyl orthoformate 7.15
    p-tert-butyltoluene 3.53
    methyl 4-tert-butylbenzoate 18.68
    morpholine 43.58
    tert-butylamine 5.59
    n-dodecanol 2.91
    dimethoxymethane 54.72
    ethylene carbonate 20.12
    cyrene 33.37
    2-ethoxyethyl acetate 17.79
    2-ethylhexyl acetate 10.67
    1,2,4-trichlorobenzene 13.12
    4-methylpyridine 21.64
    dibutyl ether 2.93
    2,6-dimethyl-4-heptanol 4.16
    DEF 21.08
    dimethyl isosorbide 30.72
    tetrachloroethylene 18.73
    eugenol 21.61
    triacetin 13.09
    span 80 15.47
    1,4-butanediol 17.43
    1,1-dichloroethane 8.66
    2-methyl-1-pentanol 10.33
    methyl formate 32.03
    2-methyl-1-butanol 10.89
    n-decane 0.36
    butyronitrile 9.8
    3,7-dimethyl-1-octanol 5.48
    1-chlorooctane 2.17
    1-chlorotetradecane 0.87
    n-nonane 0.27
    undecane 0.26
    tert-butylcyclohexane 0.47
    cyclooctane 0.27
    cyclopentanol 22.65
    tetrahydropyran 20.06
    tert-amyl methyl ether 4.1
    2,5,8-trioxanonane 23.43
    1-hexene 1.31
    2-isopropoxyethanol 18.27
    2,2,2-trifluoroethanol 14.25
    methyl butyrate 11.56

    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