rel-(3aR,3bS,6aS,7aR)-3a,3b,4,5,6,6a,7,7a-Octahydro-3,3a,3b,7a-tetrahydroxy-6,6-dimethyl-5-(1-methylethylidene)-2-(3-methyl-1-oxobutyl)-1H-cyclopenta[a]pentalen-1-one

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  • Identifiers

    CAS number
    83680-60-8

    Molecular formula
    C21H30O6

    SMILES
    CC(C)CC(=O)C1=C([C@@]2(C[C@H]3[C@@]([C@@]2(C1=O)O)(CC(=C(C)C)C3(C)C)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 52.75%
    Sweet 39.01%
    Mint 36.12%
    Herbal 35.77%
    Odorless 33.8%
    Camphoreous 32.33%
    Spicy 31.8%
    Dry 31.32%
    Cooling 30.21%
    Balsamic 25.37%

     

    Flavor
    Bitter 83.92%
    Bland 23.2%
    Odorless 22.4%
    Cedarleaf 21.76%
    Red fruit 19.9%
    Ripe apricot 19.88%
    Sweet-like 19.79%
    Parsley 19.64%
    Lovage 19.55%
    Leaves 19.46%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.73 (neutral)

    Molecular weight
    378.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    579°C

    Flash point

    • 202.0 ˚C est.

  • Synonyms

    • DTXSID201099359
    • 83680-60-8
    • rel-(3aR,3bS,6aS,7aR)-3a,3b,4,5,6,6a,7,7a-Octahydro-3,3a,3b,7a-tetrahydroxy-6,6-dimethyl-5-(1-methylethylidene)-2-(3-methyl-1-oxobutyl)-1H-cyclopenta[a]pentalen-1-one
    • 83680-60-8

  • Applications

    Chemical name rel-(3aR,3bS,6aS,7aR)-3a,3b,4,5,6,6a,7,7a-Octahydro-3,3a,3b,7a-tetrahydroxy-6,6-dimethyl-5-(1-methylethylidene)-2-(3-methyl-1-oxobutyl)-1H-cyclopenta[a]pentalen-1-one, CAS 83680-60-8, is a highly oxygenated polycyclic ketone that is typically handled as an intermediate or building block in pharmaceutical synthesis and natural product research. In pharmaceutical development, it can serve as a stereochemically defined scaffold for the design and SAR exploration of complex analogs. In synthetic chemistry, it functions as a multi-hydroxylated intermediate enabling access to densely functionalized polycyclic frameworks. In analytical chemistry and library development, it is used as a reference material or starting point for chiral separations and structure-activity studies. In natural product-inspired drug discovery and biosynthetic research, it may be evaluated for inclusion in focused screening collections and mechanistic studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 112.32
    methanol 144.67
    isopropanol 127.05
    water 0.22
    ethyl acetate 107.73
    n-propanol 130.9
    acetone 164.8
    n-butanol 121.2
    acetonitrile 60.32
    DMF 582.85
    toluene 53.22
    isobutanol 93.08
    1,4-dioxane 211.93
    methyl acetate 115.53
    THF 849.98
    2-butanone 151.56
    n-pentanol 68.21
    sec-butanol 101.22
    n-hexane 3.14
    ethylene glycol 54.48
    NMP 654.99
    cyclohexane 5.01
    DMSO 448.51
    n-butyl acetate 84.27
    n-octanol 21.82
    chloroform 268.73
    n-propyl acetate 65.69
    acetic acid 196.02
    dichloromethane 194.62
    cyclohexanone 228.64
    propylene glycol 96.29
    isopropyl acetate 88.8
    DMAc 436.16
    2-ethoxyethanol 146.78
    isopentanol 96.14
    n-heptane 2.28
    ethyl formate 80.57
    1,2-dichloroethane 151.49
    n-hexanol 83.8
    2-methoxyethanol 340.42
    isobutyl acetate 46.63
    tetrachloromethane 37.51
    n-pentyl acetate 59.95
    transcutol 143.9
    n-heptanol 37.46
    ethylbenzene 24.94
    MIBK 95.8
    2-propoxyethanol 250.02
    tert-butanol 126.78
    MTBE 62.51
    2-butoxyethanol 112.31
    propionic acid 114.94
    o-xylene 29.92
    formic acid 120.47
    diethyl ether 68.5
    m-xylene 39.28
    p-xylene 28.19
    chlorobenzene 67.88
    dimethyl carbonate 122.16
    n-octane 1.03
    formamide 166.46
    cyclopentanone 478.22
    2-pentanone 138.75
    anisole 63.61
    cyclopentyl methyl ether 196.81
    gamma-butyrolactone 535.13
    1-methoxy-2-propanol 332.57
    pyridine 186.43
    3-pentanone 96.27
    furfural 308.3
    n-dodecane 0.66
    diethylene glycol 203.62
    diisopropyl ether 19.85
    tert-amyl alcohol 90.92
    acetylacetone 173.42
    n-hexadecane 0.8
    acetophenone 85.6
    methyl propionate 140.8
    isopentyl acetate 83.16
    trichloroethylene 346.51
    n-nonanol 23.03
    cyclohexanol 105.23
    benzyl alcohol 86.13
    2-ethylhexanol 34.72
    isooctanol 29.81
    dipropyl ether 32.37
    1,2-dichlorobenzene 70.54
    ethyl lactate 61.97
    propylene carbonate 236.07
    n-methylformamide 259.77
    2-pentanol 77.64
    n-pentane 4.07
    1-propoxy-2-propanol 146.01
    1-methoxy-2-propyl acetate 144.91
    2-(2-methoxypropoxy) propanol 82.61
    mesitylene 20.17
    ε-caprolactone 231.4
    p-cymene 16.58
    epichlorohydrin 567.77
    1,1,1-trichloroethane 136.44
    2-aminoethanol 111.97
    morpholine-4-carbaldehyde 486.62
    sulfolane 677.1
    2,2,4-trimethylpentane 2.9
    2-methyltetrahydrofuran 284.95
    n-hexyl acetate 63.98
    isooctane 2.32
    2-(2-butoxyethoxy)ethanol 101.53
    sec-butyl acetate 50.7
    tert-butyl acetate 100.3
    decalin 3.67
    glycerin 181.82
    diglyme 171.23
    acrylic acid 129.82
    isopropyl myristate 19.79
    n-butyric acid 166.73
    acetyl acetate 83.77
    di(2-ethylhexyl) phthalate 35.13
    ethyl propionate 66.73
    nitromethane 301.73
    1,2-diethoxyethane 52.2
    benzonitrile 69.3
    trioctyl phosphate 27.11
    1-bromopropane 66.86
    gamma-valerolactone 567.99
    n-decanol 15.0
    triethyl phosphate 33.23
    4-methyl-2-pentanol 48.33
    propionitrile 73.74
    vinylene carbonate 179.16
    1,1,2-trichlorotrifluoroethane 366.14
    DMS 85.06
    cumene 16.89
    2-octanol 22.18
    2-hexanone 72.2
    octyl acetate 30.44
    limonene 23.21
    1,2-dimethoxyethane 181.35
    ethyl orthosilicate 29.95
    tributyl phosphate 27.05
    diacetone alcohol 178.93
    N,N-dimethylaniline 50.59
    acrylonitrile 107.74
    aniline 103.15
    1,3-propanediol 171.29
    bromobenzene 62.98
    dibromomethane 119.83
    1,1,2,2-tetrachloroethane 271.77
    2-methyl-cyclohexyl acetate 56.21
    tetrabutyl urea 41.3
    diisobutyl methanol 20.66
    2-phenylethanol 97.64
    styrene 26.49
    dioctyl adipate 35.38
    dimethyl sulfate 261.24
    ethyl butyrate 49.58
    methyl lactate 156.13
    butyl lactate 65.01
    diethyl carbonate 35.91
    propanediol butyl ether 80.22
    triethyl orthoformate 38.58
    p-tert-butyltoluene 17.19
    methyl 4-tert-butylbenzoate 86.85
    morpholine 346.66
    tert-butylamine 48.36
    n-dodecanol 9.71
    dimethoxymethane 349.67
    ethylene carbonate 147.72
    cyrene 154.53
    2-ethoxyethyl acetate 91.64
    2-ethylhexyl acetate 57.82
    1,2,4-trichlorobenzene 101.36
    4-methylpyridine 180.77
    dibutyl ether 14.45
    2,6-dimethyl-4-heptanol 20.66
    DEF 174.16
    dimethyl isosorbide 189.06
    tetrachloroethylene 161.79
    eugenol 93.39
    triacetin 67.79
    span 80 76.94
    1,4-butanediol 60.33
    1,1-dichloroethane 136.93
    2-methyl-1-pentanol 58.89
    methyl formate 188.6
    2-methyl-1-butanol 90.06
    n-decane 1.31
    butyronitrile 74.95
    3,7-dimethyl-1-octanol 23.76
    1-chlorooctane 10.14
    1-chlorotetradecane 3.48
    n-nonane 1.13
    undecane 0.89
    tert-butylcyclohexane 3.15
    cyclooctane 1.99
    cyclopentanol 179.79
    tetrahydropyran 175.55
    tert-amyl methyl ether 58.35
    2,5,8-trioxanonane 107.68
    1-hexene 14.49
    2-isopropoxyethanol 94.11
    2,2,2-trifluoroethanol 109.1
    methyl butyrate 89.6

    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