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

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  • Identifiers

    CAS number
    162898-23-9

    Molecular formula
    C30H46O4

    SMILES
    CC(=C)[C@@H]1CC=C2[C@@H]([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

    Safety labels

  • Odor profile

    Fragrance
    Woody 75.26%
    Amber 47.94%
    Dry 46.47%
    Cedar 38.02%
    Balsamic 35.98%
    Musk 35.95%
    Sandalwood 32.84%
    Animal 32.62%
    Vetiver 29.38%
    Fatty 29.1%

     

    Flavor
    Woody 57.07%
    Camphor 28.13%
    Sweet 28.01%
    Balsam 26.96%
    Herbal 25.65%
    Pine 24.91%
    Wood 23.74%
    Dry 23.19%
    Sandalwood 22.14%
    Amber 22.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.5

    pKa est.
    5.63 (weak acid)

    Molecular weight
    470.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    567°C

    Flash point

    • 270.36 ˚C est.

  • Synonyms

    • (1S,2S,4bS,6aS,9R,10aR,10bS,12aR)-9-Carboxy-1,2,3,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1,4b,6a,9,10b-pentamethyl-2-(1-methylethenyl)-1-chrysenepropanoic acid
    • 162898-23-9
    • RefChem:68420
    • (3R,4aR,4bS,6aR,7S,8S,10bS,12aS)-7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,5,6,6a,8,9,11,12-decahydro-1H-chrysene-3-carboxylic acid
    • DTXSID001099103
    • 162898-23-9

  • Applications

    Chemical name: (1S,2S,4bS,6aS,9R,10aR,10bS,12aR)-9-Carboxy-1,2,3,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-1,4b,6a,9,10b-pentamethyl-2-(1-methylethenyl)-1-chrysenepropanoic acid is a heavily hydrogenated chrysene carboxylic acid, and its CAS is 162898-23-9. In practice, it is used primarily as a synthetic intermediate and chiral building block in pharmaceutical and related fine-chemical programs. The carboxyl group allows straightforward derivatization to esters, amides, or other derivatives to generate libraries of rigid, stereochemically defined scaffolds for SAR exploration. Its bulky polycyclic framework also supports use as a functionalized building block in specialty polymers and coatings, where the moiety can contribute rigidity and thermal stability. In research settings, it serves as a scaffold for stereochemical studies and can be explored as a starting point for asymmetric catalysis development, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24.37
    methanol 19.12
    isopropanol 18.86
    water 0.01
    ethyl acetate 6.99
    n-propanol 30.7
    acetone 8.22
    n-butanol 20.66
    acetonitrile 2.28
    DMF 124.41
    toluene 5.93
    isobutanol 14.88
    1,4-dioxane 42.07
    methyl acetate 6.6
    THF 92.16
    2-butanone 13.16
    n-pentanol 11.74
    sec-butanol 13.7
    n-hexane 0.2
    ethylene glycol 2.85
    NMP 49.54
    cyclohexane 0.19
    DMSO 22.97
    n-butyl acetate 6.9
    n-octanol 3.79
    chloroform 26.97
    n-propyl acetate 4.89
    acetic acid 8.62
    dichloromethane 12.85
    cyclohexanone 17.19
    propylene glycol 10.32
    isopropyl acetate 6.56
    DMAc 62.85
    2-ethoxyethanol 33.87
    isopentanol 10.8
    n-heptane 0.15
    ethyl formate 4.07
    1,2-dichloroethane 7.06
    n-hexanol 12.1
    2-methoxyethanol 64.09
    isobutyl acetate 3.99
    tetrachloromethane 2.33
    n-pentyl acetate 9.41
    transcutol 56.78
    n-heptanol 7.64
    ethylbenzene 2.65
    MIBK 6.93
    2-propoxyethanol 76.09
    tert-butanol 10.11
    MTBE 6.79
    2-butoxyethanol 34.41
    propionic acid 8.5
    o-xylene 2.93
    formic acid 4.63
    diethyl ether 9.2
    m-xylene 3.73
    p-xylene 2.44
    chlorobenzene 5.19
    dimethyl carbonate 9.83
    n-octane 0.06
    formamide 7.36
    cyclopentanone 30.6
    2-pentanone 10.62
    anisole 10.01
    cyclopentyl methyl ether 17.2
    gamma-butyrolactone 28.36
    1-methoxy-2-propanol 76.7
    pyridine 24.43
    3-pentanone 7.49
    furfural 22.47
    n-dodecane 0.03
    diethylene glycol 32.9
    diisopropyl ether 1.65
    tert-amyl alcohol 8.67
    acetylacetone 11.52
    n-hexadecane 0.04
    acetophenone 8.59
    methyl propionate 12.08
    isopentyl acetate 7.41
    trichloroethylene 21.63
    n-nonanol 4.08
    cyclohexanol 7.8
    benzyl alcohol 12.37
    2-ethylhexanol 3.55
    isooctanol 5.13
    dipropyl ether 4.84
    1,2-dichlorobenzene 5.01
    ethyl lactate 6.72
    propylene carbonate 10.0
    n-methylformamide 27.13
    2-pentanol 8.13
    n-pentane 0.25
    1-propoxy-2-propanol 40.67
    1-methoxy-2-propyl acetate 21.85
    2-(2-methoxypropoxy) propanol 19.39
    mesitylene 1.77
    ε-caprolactone 17.68
    p-cymene 1.37
    epichlorohydrin 40.78
    1,1,1-trichloroethane 5.49
    2-aminoethanol 15.49
    morpholine-4-carbaldehyde 85.03
    sulfolane 34.12
    2,2,4-trimethylpentane 0.18
    2-methyltetrahydrofuran 21.86
    n-hexyl acetate 9.65
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 28.86
    sec-butyl acetate 3.99
    tert-butyl acetate 7.96
    decalin 0.2
    glycerin 16.47
    diglyme 47.69
    acrylic acid 7.7
    isopropyl myristate 2.03
    n-butyric acid 13.55
    acetyl acetate 4.4
    di(2-ethylhexyl) phthalate 5.42
    ethyl propionate 4.92
    nitromethane 12.91
    1,2-diethoxyethane 10.36
    benzonitrile 5.4
    trioctyl phosphate 3.19
    1-bromopropane 4.11
    gamma-valerolactone 68.65
    n-decanol 1.93
    triethyl phosphate 3.44
    4-methyl-2-pentanol 4.32
    propionitrile 5.02
    vinylene carbonate 10.44
    1,1,2-trichlorotrifluoroethane 35.76
    DMS 9.18
    cumene 1.63
    2-octanol 3.23
    2-hexanone 6.82
    octyl acetate 3.52
    limonene 1.59
    1,2-dimethoxyethane 38.76
    ethyl orthosilicate 3.76
    tributyl phosphate 2.65
    diacetone alcohol 15.67
    N,N-dimethylaniline 7.72
    acrylonitrile 6.68
    aniline 10.9
    1,3-propanediol 23.14
    bromobenzene 4.39
    dibromomethane 7.16
    1,1,2,2-tetrachloroethane 21.56
    2-methyl-cyclohexyl acetate 5.81
    tetrabutyl urea 4.39
    diisobutyl methanol 2.0
    2-phenylethanol 15.55
    styrene 2.79
    dioctyl adipate 4.65
    dimethyl sulfate 16.51
    ethyl butyrate 4.72
    methyl lactate 16.27
    butyl lactate 14.01
    diethyl carbonate 2.91
    propanediol butyl ether 27.32
    triethyl orthoformate 5.8
    p-tert-butyltoluene 1.47
    methyl 4-tert-butylbenzoate 15.17
    morpholine 78.65
    tert-butylamine 3.56
    n-dodecanol 0.87
    dimethoxymethane 77.36
    ethylene carbonate 8.01
    cyrene 23.26
    2-ethoxyethyl acetate 17.89
    2-ethylhexyl acetate 5.23
    1,2,4-trichlorobenzene 8.42
    4-methylpyridine 18.01
    dibutyl ether 1.92
    2,6-dimethyl-4-heptanol 2.0
    DEF 17.33
    dimethyl isosorbide 31.4
    tetrachloroethylene 12.19
    eugenol 19.32
    triacetin 11.19
    span 80 17.75
    1,4-butanediol 7.58
    1,1-dichloroethane 6.93
    2-methyl-1-pentanol 6.71
    methyl formate 10.79
    2-methyl-1-butanol 11.06
    n-decane 0.09
    butyronitrile 5.17
    3,7-dimethyl-1-octanol 2.92
    1-chlorooctane 0.82
    1-chlorotetradecane 0.16
    n-nonane 0.08
    undecane 0.05
    tert-butylcyclohexane 0.2
    cyclooctane 0.1
    cyclopentanol 12.79
    tetrahydropyran 22.96
    tert-amyl methyl ether 5.53
    2,5,8-trioxanonane 24.85
    1-hexene 1.2
    2-isopropoxyethanol 18.22
    2,2,2-trifluoroethanol 3.69
    methyl butyrate 6.26

    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