(1S,2S,4bS,6aS,9R,10aR,10bS)-9-Carboxy-1,2,3,4,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1,4b,6a,9,10b-pentamethyl-2-(1-methylethenyl)-1-chrysenepropanoic acid

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  • Identifiers

    CAS number
    162898-22-8

    Molecular formula
    C30H46O4

    SMILES
    CC(=C)[C@@H]1CCC2=C([C@@]1(C)CCC(=O)O)CC[C@@]3([C@@]2(CC[C@@]4([C@H]3C[C@](CC4)(C)C(=O)O)C)C)C

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  • Odor profile

    Fragrance
    Woody 76.97%
    Amber 50.32%
    Dry 48.56%
    Musk 40.86%
    Cedar 37.52%
    Balsamic 33.97%
    Sandalwood 33.85%
    Animal 33.31%
    Powdery 30.59%
    Vetiver 30.42%

     

    Flavor
    Woody 59.52%
    Camphor 28.92%
    Sweet 27.86%
    Balsam 26.89%
    Dry 25.65%
    Pine 24.4%
    Herbal 24.0%
    Wood 23.19%
    Sandalwood 22.32%
    Fir needle 21.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.3

    pKa est.
    6.06 (neutral)

    Molecular weight
    470.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    578°C

    Flash point

    • 267.52 ˚C est.

  • Synonyms

    • (1S,2S,4bS,6aS,9R,10aR,10bS)-9-Carboxy-1,2,3,4,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1,4b,6a,9,10b-pentamethyl-2-(1-methylethenyl)-1-chrysenepropanoic acid
    • 162898-22-8
    • RefChem:68419
    • (3R,4aR,4bS,7S,8S,10bS,12aS)-7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,5,6,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid
    • DTXSID601099468
    • 162898-22-8

  • Applications

    This chiral chrysenepropanoic acid derivative (1S,2S,4bS,6aS,9R,10aR,10bS)-9-Carboxy-1,2,3,4,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1,4b,6a,9,10b-pentamethyl-2-(1-methylethenyl)-1-chrysenepropanoic acid) (CAS 162898-22-8) is primarily used as an intermediate in organic synthesis, providing a rigid, polycyclic scaffold for constructing enantioenriched building blocks in pharmaceutical development and related asymmetric chemistry. It is also explored in fragrance chemistry as a potential scaffold for complex odorant molecules and may be used as an intermediate in cosmetic formulation. In materials science, it can serve as a precursor for specialty polymers and other organic materials that benefit from a bulky hydrophobic core, and as a precursor or pigment/intermediate for coatings and inks. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.12
    methanol 19.07
    isopropanol 15.53
    water 0.01
    ethyl acetate 5.93
    n-propanol 26.35
    acetone 6.98
    n-butanol 16.62
    acetonitrile 2.06
    DMF 115.71
    toluene 4.05
    isobutanol 11.52
    1,4-dioxane 32.0
    methyl acetate 5.7
    THF 76.45
    2-butanone 10.9
    n-pentanol 8.61
    sec-butanol 10.2
    n-hexane 0.12
    ethylene glycol 3.31
    NMP 46.34
    cyclohexane 0.11
    DMSO 21.14
    n-butyl acetate 5.61
    n-octanol 2.44
    chloroform 24.15
    n-propyl acetate 3.99
    acetic acid 8.93
    dichloromethane 11.73
    cyclohexanone 14.16
    propylene glycol 10.72
    isopropyl acetate 5.53
    DMAc 56.78
    2-ethoxyethanol 29.95
    isopentanol 8.05
    n-heptane 0.08
    ethyl formate 3.75
    1,2-dichloroethane 6.15
    n-hexanol 8.99
    2-methoxyethanol 61.45
    isobutyl acetate 3.17
    tetrachloromethane 1.9
    n-pentyl acetate 7.47
    transcutol 47.57
    n-heptanol 5.6
    ethylbenzene 1.86
    MIBK 5.41
    2-propoxyethanol 68.46
    tert-butanol 7.79
    MTBE 4.51
    2-butoxyethanol 29.86
    propionic acid 8.08
    o-xylene 2.03
    formic acid 5.31
    diethyl ether 6.24
    m-xylene 2.53
    p-xylene 1.8
    chlorobenzene 4.44
    dimethyl carbonate 9.12
    n-octane 0.04
    formamide 8.13
    cyclopentanone 27.27
    2-pentanone 8.47
    anisole 8.05
    cyclopentyl methyl ether 12.26
    gamma-butyrolactone 27.23
    1-methoxy-2-propanol 68.34
    pyridine 21.21
    3-pentanone 5.59
    furfural 22.07
    n-dodecane 0.02
    diethylene glycol 32.58
    diisopropyl ether 1.07
    tert-amyl alcohol 6.23
    acetylacetone 9.87
    n-hexadecane 0.02
    acetophenone 7.54
    methyl propionate 10.01
    isopentyl acetate 5.97
    trichloroethylene 20.19
    n-nonanol 2.74
    cyclohexanol 5.51
    benzyl alcohol 10.86
    2-ethylhexanol 2.52
    isooctanol 3.69
    dipropyl ether 3.37
    1,2-dichlorobenzene 4.45
    ethyl lactate 6.0
    propylene carbonate 9.77
    n-methylformamide 27.39
    2-pentanol 5.68
    n-pentane 0.14
    1-propoxy-2-propanol 34.34
    1-methoxy-2-propyl acetate 19.28
    2-(2-methoxypropoxy) propanol 16.35
    mesitylene 1.16
    ε-caprolactone 15.38
    p-cymene 0.97
    epichlorohydrin 38.26
    1,1,1-trichloroethane 4.67
    2-aminoethanol 16.81
    morpholine-4-carbaldehyde 79.14
    sulfolane 33.69
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 16.61
    n-hexyl acetate 7.18
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 23.71
    sec-butyl acetate 3.13
    tert-butyl acetate 6.62
    decalin 0.11
    glycerin 17.42
    diglyme 41.89
    acrylic acid 7.93
    isopropyl myristate 1.4
    n-butyric acid 12.45
    acetyl acetate 3.9
    di(2-ethylhexyl) phthalate 4.44
    ethyl propionate 4.12
    nitromethane 13.01
    1,2-diethoxyethane 7.6
    benzonitrile 4.62
    trioctyl phosphate 2.41
    1-bromopropane 3.12
    gamma-valerolactone 65.19
    n-decanol 1.24
    triethyl phosphate 2.92
    4-methyl-2-pentanol 3.02
    propionitrile 4.24
    vinylene carbonate 10.18
    1,1,2-trichlorotrifluoroethane 35.93
    DMS 8.01
    cumene 1.14
    2-octanol 2.17
    2-hexanone 5.21
    octyl acetate 2.51
    limonene 1.06
    1,2-dimethoxyethane 32.6
    ethyl orthosilicate 3.07
    tributyl phosphate 2.05
    diacetone alcohol 13.33
    N,N-dimethylaniline 5.86
    acrylonitrile 6.17
    aniline 9.04
    1,3-propanediol 23.36
    bromobenzene 3.65
    dibromomethane 5.95
    1,1,2,2-tetrachloroethane 18.71
    2-methyl-cyclohexyl acetate 4.77
    tetrabutyl urea 3.3
    diisobutyl methanol 1.36
    2-phenylethanol 13.17
    styrene 2.01
    dioctyl adipate 3.55
    dimethyl sulfate 16.2
    ethyl butyrate 3.91
    methyl lactate 15.58
    butyl lactate 11.74
    diethyl carbonate 2.52
    propanediol butyl ether 22.18
    triethyl orthoformate 4.73
    p-tert-butyltoluene 1.02
    methyl 4-tert-butylbenzoate 13.22
    morpholine 62.41
    tert-butylamine 2.47
    n-dodecanol 0.55
    dimethoxymethane 64.46
    ethylene carbonate 7.59
    cyrene 21.1
    2-ethoxyethyl acetate 14.92
    2-ethylhexyl acetate 4.07
    1,2,4-trichlorobenzene 7.58
    4-methylpyridine 15.42
    dibutyl ether 1.24
    2,6-dimethyl-4-heptanol 1.36
    DEF 13.88
    dimethyl isosorbide 27.83
    tetrachloroethylene 10.83
    eugenol 16.99
    triacetin 9.59
    span 80 14.3
    1,4-butanediol 6.83
    1,1-dichloroethane 5.84
    2-methyl-1-pentanol 4.78
    methyl formate 10.97
    2-methyl-1-butanol 8.22
    n-decane 0.05
    butyronitrile 4.24
    3,7-dimethyl-1-octanol 1.96
    1-chlorooctane 0.52
    1-chlorotetradecane 0.09
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.12
    cyclooctane 0.05
    cyclopentanol 10.28
    tetrahydropyran 16.02
    tert-amyl methyl ether 3.75
    2,5,8-trioxanonane 20.67
    1-hexene 0.76
    2-isopropoxyethanol 15.09
    2,2,2-trifluoroethanol 4.1
    methyl butyrate 5.32

    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