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

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  • Identifiers

    CAS number
    60816-94-6

    Molecular formula
    C30H50O

    SMILES
    CC(C)[C@H]1CC[C@]2([C@@H]1[C@@]3(CC[C@]4([C@@H]5CC[C@@H](C(=C)[C@]5(CC[C@@H]4[C@]3(CC2)C)C)O)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 91.03%
    Amber 59.15%
    Dry 53.52%
    Cedar 50.78%
    Sandalwood 50.18%
    Musk 41.14%
    Vetiver 39.21%
    Balsamic 38.71%
    Spicy 37.52%
    Sweet 37.28%

     

    Flavor
    Woody 70.11%
    Sweet 46.42%
    Camphor 43.55%
    Pine 42.39%
    Balsam 38.34%
    Dry 37.53%
    Wood 36.54%
    Herbal 35.71%
    Earthy 35.44%
    Fir needle 31.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.3

    pKa est.
    7.59 (neutral)

    Molecular weight
    426.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    517°C

    Flash point

    • 214.84 ˚C est.

  • Synonyms

    • SCHEMBL29934554
    • DTXSID401125079
    • (1R,3aR,5aR,5bS,7aS,9S,11aS,11bR,13aS,13bR)-3a,5a,7a,11b,13a-Pentamethyl-8-methylidene-1-(propan-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol
    • 24,25,26-Trinorlup-4(23)-en-3-ol, 5,9,13-trimethyl-, (3I(2),5I(2),8I+/-,9I(2),10I+/-,13I+/-,14I(2),18I(2),19I(2))-
    • 60816-94-6
    • 60816-94-6

  • Applications

    Chemical name: (1R,3aR,5aR,5bS,7aS,9S,11aS,11bR,13aS,13bR)-3a,5a,7a,11b,13a-Pentamethyl-8-methylidene-1-(propan-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol; CAS number: 60816-94-6. 60816-94-6 is a highly saturated polycyclic hydrocarbon with a rigid cyclopenta[a]chrysene core bearing multiple substituents. In practice, compounds of this kind are typically encountered as synthetic intermediates and chiral building blocks for medicinal chemistry and the synthesis of complex polycyclic frameworks. They can serve as scaffolds for preparing steroid-like or other polycyclic compounds and are often used as reference materials in stereochemical and conformational studies. In industrial contexts, the compound may be evaluated as a specialty precursor or additive for polymer and coating formulations to influence rigidity and thermal properties. It may also find use in research and development of molecular materials and complex organic compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.96
    methanol 4.8
    isopropanol 13.15
    water 0.08
    ethyl acetate 17.0
    n-propanol 15.0
    acetone 19.22
    n-butanol 18.64
    acetonitrile 6.42
    DMF 36.4
    toluene 28.82
    isobutanol 13.61
    1,4-dioxane 36.96
    methyl acetate 9.76
    THF 90.99
    2-butanone 17.9
    n-pentanol 9.76
    sec-butanol 7.56
    n-hexane 1.02
    ethylene glycol 1.3
    NMP 32.06
    cyclohexane 1.49
    DMSO 11.59
    n-butyl acetate 19.81
    n-octanol 10.59
    chloroform 40.8
    n-propyl acetate 12.81
    acetic acid 7.77
    dichloromethane 22.21
    cyclohexanone 35.44
    propylene glycol 2.78
    isopropyl acetate 23.49
    DMAc 34.0
    2-ethoxyethanol 15.9
    isopentanol 18.28
    n-heptane 1.51
    ethyl formate 5.99
    1,2-dichloroethane 15.12
    n-hexanol 13.81
    2-methoxyethanol 23.31
    isobutyl acetate 16.26
    tetrachloromethane 9.67
    n-pentyl acetate 29.94
    transcutol 58.92
    n-heptanol 17.15
    ethylbenzene 10.09
    MIBK 26.96
    2-propoxyethanol 43.66
    tert-butanol 14.47
    MTBE 15.16
    2-butoxyethanol 42.26
    propionic acid 7.36
    o-xylene 14.04
    formic acid 2.01
    diethyl ether 18.73
    m-xylene 23.38
    p-xylene 11.71
    chlorobenzene 22.06
    dimethyl carbonate 13.28
    n-octane 0.61
    formamide 3.45
    cyclopentanone 45.31
    2-pentanone 24.82
    anisole 24.79
    cyclopentyl methyl ether 32.35
    gamma-butyrolactone 34.36
    1-methoxy-2-propanol 37.37
    pyridine 33.3
    3-pentanone 17.92
    furfural 31.02
    n-dodecane 0.27
    diethylene glycol 17.66
    diisopropyl ether 9.37
    tert-amyl alcohol 8.09
    acetylacetone 34.05
    n-hexadecane 0.35
    acetophenone 22.14
    methyl propionate 17.86
    isopentyl acetate 27.78
    trichloroethylene 38.75
    n-nonanol 12.48
    cyclohexanol 12.37
    benzyl alcohol 15.8
    2-ethylhexanol 10.97
    isooctanol 16.14
    dipropyl ether 18.63
    1,2-dichlorobenzene 21.92
    ethyl lactate 9.69
    propylene carbonate 19.05
    n-methylformamide 9.15
    2-pentanol 11.49
    n-pentane 1.53
    1-propoxy-2-propanol 39.81
    1-methoxy-2-propyl acetate 44.09
    2-(2-methoxypropoxy) propanol 29.39
    mesitylene 13.83
    ε-caprolactone 29.58
    p-cymene 11.02
    epichlorohydrin 37.12
    1,1,1-trichloroethane 22.01
    2-aminoethanol 4.89
    morpholine-4-carbaldehyde 48.21
    sulfolane 34.89
    2,2,4-trimethylpentane 1.06
    2-methyltetrahydrofuran 26.46
    n-hexyl acetate 28.72
    isooctane 1.45
    2-(2-butoxyethoxy)ethanol 38.46
    sec-butyl acetate 12.63
    tert-butyl acetate 31.92
    decalin 1.35
    glycerin 5.77
    diglyme 71.35
    acrylic acid 6.51
    isopropyl myristate 11.18
    n-butyric acid 17.91
    acetyl acetate 16.01
    di(2-ethylhexyl) phthalate 16.0
    ethyl propionate 14.01
    nitromethane 13.88
    1,2-diethoxyethane 23.25
    benzonitrile 15.84
    trioctyl phosphate 11.12
    1-bromopropane 10.09
    gamma-valerolactone 70.5
    n-decanol 7.13
    triethyl phosphate 11.79
    4-methyl-2-pentanol 12.02
    propionitrile 11.21
    vinylene carbonate 19.82
    1,1,2-trichlorotrifluoroethane 25.62
    DMS 20.73
    cumene 7.97
    2-octanol 9.58
    2-hexanone 14.81
    octyl acetate 12.79
    limonene 10.93
    1,2-dimethoxyethane 33.2
    ethyl orthosilicate 13.44
    tributyl phosphate 9.69
    diacetone alcohol 29.23
    N,N-dimethylaniline 19.56
    acrylonitrile 11.79
    aniline 21.3
    1,3-propanediol 12.4
    bromobenzene 25.16
    dibromomethane 15.48
    1,1,2,2-tetrachloroethane 30.53
    2-methyl-cyclohexyl acetate 20.39
    tetrabutyl urea 14.44
    diisobutyl methanol 10.95
    2-phenylethanol 24.76
    styrene 10.78
    dioctyl adipate 17.34
    dimethyl sulfate 18.63
    ethyl butyrate 17.65
    methyl lactate 12.02
    butyl lactate 25.62
    diethyl carbonate 10.9
    propanediol butyl ether 27.05
    triethyl orthoformate 19.55
    p-tert-butyltoluene 12.51
    methyl 4-tert-butylbenzoate 43.86
    morpholine 38.68
    tert-butylamine 9.62
    n-dodecanol 4.05
    dimethoxymethane 47.71
    ethylene carbonate 16.72
    cyrene 25.71
    2-ethoxyethyl acetate 40.76
    2-ethylhexyl acetate 21.69
    1,2,4-trichlorobenzene 28.31
    4-methylpyridine 32.99
    dibutyl ether 9.68
    2,6-dimethyl-4-heptanol 10.95
    DEF 22.46
    dimethyl isosorbide 54.63
    tetrachloroethylene 22.33
    eugenol 39.66
    triacetin 31.23
    span 80 25.57
    1,4-butanediol 4.06
    1,1-dichloroethane 16.09
    2-methyl-1-pentanol 9.43
    methyl formate 6.5
    2-methyl-1-butanol 13.45
    n-decane 0.85
    butyronitrile 13.19
    3,7-dimethyl-1-octanol 11.57
    1-chlorooctane 5.17
    1-chlorotetradecane 1.23
    n-nonane 0.72
    undecane 0.45
    tert-butylcyclohexane 1.53
    cyclooctane 0.88
    cyclopentanol 11.64
    tetrahydropyran 30.22
    tert-amyl methyl ether 10.93
    2,5,8-trioxanonane 40.11
    1-hexene 3.96
    2-isopropoxyethanol 15.29
    2,2,2-trifluoroethanol 5.0
    methyl butyrate 14.69

    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