(1R,3aR,5aR,5bS,7aS,8R,11aS,11bS,13aR,13bR)-3a,5a,7a,8,11b,13a-Hexamethyl-1-(propan-2-yl)icosahydro-9H-cyclopenta[a]chrysen-9-one

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  • Identifiers

    CAS number
    57789-30-7

    Molecular formula
    C30H50O

    SMILES
    C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@]4([C@@]3(CC[C@@]5([C@H]4[C@H](CC5)C(C)C)C)C)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 90.03%
    Amber 60.56%
    Dry 56.68%
    Cedar 51.29%
    Vetiver 41.82%
    Sandalwood 41.5%
    Musk 40.99%
    Spicy 38.72%
    Animal 32.83%
    Balsamic 32.38%

     

    Flavor
    Woody 60.9%
    Camphor 42.73%
    Pine 40.06%
    Earthy 34.88%
    Sweet 34.87%
    Dry 34.01%
    Wood 33.34%
    Green 31.99%
    Herbal 30.27%
    Fir needle 29.03%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.7

    pKa est.
    7.47 (neutral)

    Molecular weight
    426.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    498°C

    Flash point

    • 217.69 ˚C est.

  • Synonyms

    • DTXSID801139705
    • (1R,3aR,5aR,5bS,7aS,8R,11aS,11bS,13aR,13bR)-3a,5a,7a,8,11b,13a-Hexamethyl-1-(propan-2-yl)icosahydro-9H-cyclopenta[a]chrysen-9-one
    • 24,25,26-Trinorlupan-3-one, 5,9,13-trimethyl-, (4I(2),5I(2),8I+/-,9I(2),10I+/-,14I(2),18I(2),19I(2))-
    • 57789-30-7
    • 57789-30-7

  • Applications

    For the chemical (1R,3aR,5aR,5bS,7aS,8R,11aS,11bS,13aR,13bR)-3a,5a,7a,8,11b,13a-Hexamethyl-1-(propan-2-yl)icosahydro-9H-cyclopenta[a]chrysen-9-one (CAS 57789-30-7), real-world applications are typically as a synthetic intermediate and stereochemically defined building block in pharmaceutical and agrochemical research; as a rigid polycyclic scaffold used in medicinal chemistry to access complex derivatives; as a reference material for analytical methods (NMR, MS, chromatography) in laboratories; as a precursor for further functionalization to furnish steroid-like or polycyclic compounds; and in materials research as a model compound for studying hydrophobic packing or as a starting point for specialized polymers or coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.93
    methanol 7.71
    isopropanol 19.61
    water 0.13
    ethyl acetate 34.32
    n-propanol 24.95
    acetone 36.98
    n-butanol 28.26
    acetonitrile 17.26
    DMF 64.44
    toluene 67.91
    isobutanol 22.94
    1,4-dioxane 70.98
    methyl acetate 22.85
    THF 123.8
    2-butanone 37.88
    n-pentanol 17.22
    sec-butanol 12.86
    n-hexane 2.29
    ethylene glycol 2.31
    NMP 68.8
    cyclohexane 4.27
    DMSO 17.49
    n-butyl acetate 34.97
    n-octanol 14.22
    chloroform 91.2
    n-propyl acetate 25.41
    acetic acid 16.08
    dichloromethane 51.77
    cyclohexanone 71.75
    propylene glycol 4.85
    isopropyl acetate 41.91
    DMAc 64.21
    2-ethoxyethanol 25.66
    isopentanol 27.83
    n-heptane 2.64
    ethyl formate 13.78
    1,2-dichloroethane 35.76
    n-hexanol 24.82
    2-methoxyethanol 35.39
    isobutyl acetate 29.91
    tetrachloromethane 20.99
    n-pentyl acetate 46.32
    transcutol 72.78
    n-heptanol 23.8
    ethylbenzene 22.43
    MIBK 43.31
    2-propoxyethanol 68.09
    tert-butanol 19.79
    MTBE 23.66
    2-butoxyethanol 56.45
    propionic acid 16.42
    o-xylene 32.53
    formic acid 4.05
    diethyl ether 33.1
    m-xylene 50.41
    p-xylene 28.31
    chlorobenzene 51.6
    dimethyl carbonate 26.5
    n-octane 1.03
    formamide 7.32
    cyclopentanone 85.74
    2-pentanone 44.33
    anisole 46.36
    cyclopentyl methyl ether 56.78
    gamma-butyrolactone 71.99
    1-methoxy-2-propanol 52.21
    pyridine 71.64
    3-pentanone 38.35
    furfural 69.53
    n-dodecane 0.56
    diethylene glycol 28.46
    diisopropyl ether 16.89
    tert-amyl alcohol 12.7
    acetylacetone 60.66
    n-hexadecane 0.73
    acetophenone 44.97
    methyl propionate 35.97
    isopentyl acetate 44.91
    trichloroethylene 87.22
    n-nonanol 16.6
    cyclohexanol 23.63
    benzyl alcohol 32.17
    2-ethylhexanol 18.02
    isooctanol 21.73
    dipropyl ether 28.61
    1,2-dichlorobenzene 52.87
    ethyl lactate 17.84
    propylene carbonate 41.19
    n-methylformamide 19.01
    2-pentanol 18.04
    n-pentane 3.13
    1-propoxy-2-propanol 56.46
    1-methoxy-2-propyl acetate 69.47
    2-(2-methoxypropoxy) propanol 39.42
    mesitylene 28.77
    ε-caprolactone 61.69
    p-cymene 19.36
    epichlorohydrin 72.92
    1,1,1-trichloroethane 50.59
    2-aminoethanol 8.73
    morpholine-4-carbaldehyde 96.14
    sulfolane 64.51
    2,2,4-trimethylpentane 2.16
    2-methyltetrahydrofuran 49.4
    n-hexyl acetate 44.47
    isooctane 2.4
    2-(2-butoxyethoxy)ethanol 47.55
    sec-butyl acetate 24.62
    tert-butyl acetate 50.98
    decalin 3.31
    glycerin 9.41
    diglyme 96.13
    acrylic acid 15.05
    isopropyl myristate 17.75
    n-butyric acid 32.03
    acetyl acetate 35.45
    di(2-ethylhexyl) phthalate 24.58
    ethyl propionate 28.69
    nitromethane 31.62
    1,2-diethoxyethane 34.35
    benzonitrile 38.21
    trioctyl phosphate 16.26
    1-bromopropane 23.55
    gamma-valerolactone 135.64
    n-decanol 10.17
    triethyl phosphate 20.72
    4-methyl-2-pentanol 18.35
    propionitrile 27.73
    vinylene carbonate 45.89
    1,1,2-trichlorotrifluoroethane 47.69
    DMS 39.67
    cumene 16.37
    2-octanol 13.47
    2-hexanone 29.1
    octyl acetate 20.16
    limonene 19.95
    1,2-dimethoxyethane 52.25
    ethyl orthosilicate 22.2
    tributyl phosphate 15.36
    diacetone alcohol 42.53
    N,N-dimethylaniline 33.83
    acrylonitrile 28.91
    aniline 46.09
    1,3-propanediol 18.76
    bromobenzene 60.67
    dibromomethane 36.3
    1,1,2,2-tetrachloroethane 64.49
    2-methyl-cyclohexyl acetate 36.24
    tetrabutyl urea 22.3
    diisobutyl methanol 15.07
    2-phenylethanol 44.63
    styrene 24.21
    dioctyl adipate 27.03
    dimethyl sulfate 36.04
    ethyl butyrate 31.88
    methyl lactate 21.28
    butyl lactate 37.31
    diethyl carbonate 21.06
    propanediol butyl ether 33.61
    triethyl orthoformate 31.77
    p-tert-butyltoluene 20.45
    methyl 4-tert-butylbenzoate 63.98
    morpholine 71.77
    tert-butylamine 14.66
    n-dodecanol 6.32
    dimethoxymethane 71.83
    ethylene carbonate 37.11
    cyrene 43.32
    2-ethoxyethyl acetate 63.09
    2-ethylhexyl acetate 37.19
    1,2,4-trichlorobenzene 66.68
    4-methylpyridine 74.1
    dibutyl ether 14.82
    2,6-dimethyl-4-heptanol 15.07
    DEF 42.97
    dimethyl isosorbide 78.38
    tetrachloroethylene 47.41
    eugenol 56.49
    triacetin 52.67
    span 80 34.44
    1,4-butanediol 7.52
    1,1-dichloroethane 35.93
    2-methyl-1-pentanol 16.26
    methyl formate 13.92
    2-methyl-1-butanol 21.41
    n-decane 1.56
    butyronitrile 27.27
    3,7-dimethyl-1-octanol 15.86
    1-chlorooctane 9.15
    1-chlorotetradecane 2.51
    n-nonane 1.27
    undecane 0.88
    tert-butylcyclohexane 3.19
    cyclooctane 2.17
    cyclopentanol 22.11
    tetrahydropyran 58.89
    tert-amyl methyl ether 19.14
    2,5,8-trioxanonane 55.56
    1-hexene 8.53
    2-isopropoxyethanol 24.63
    2,2,2-trifluoroethanol 11.12
    methyl butyrate 29.87

    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