methyl (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

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  • Identifiers

    CAS number
    98665-10-2

    Molecular formula
    C28H38O6

    SMILES
    C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 71.55%
    Cedar 38.4%
    Dry 32.96%
    Tobacco 32.51%
    Camphoreous 31.84%
    Herbal 29.49%
    Amber 28.75%
    Spicy 28.71%
    Mint 28.62%
    Fruity 26.98%

     

    Flavor
    Bitter 81.32%
    Cedarleaf 22.64%
    Ripe apricot 21.5%
    Red fruit 21.17%
    Parsley 20.7%
    Lovage 20.53%
    Minty 20.51%
    Heather 20.25%
    Broom 20.19%
    Basil 20.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    5.0 (weak acid)

    Molecular weight
    470.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    173°C

    Flash point

    • 255.04 ˚C est.

  • Synonyms

    • 98665-10-2
    • CHEMBL462240
    • orb2893224
    • CHEBI:175684
    • DTXSID201171769
    • Methyl (5I+/-)-4,4,14-trimethyl-3,7,11,15-tetraoxochol-8-en-24-oate
    • Methyl 4,4,14-trimethyl-3,7,11,15-tetraoxo-5alpha-chol-8-en-24-oate
    • 98665-10-2

  • Applications

    Chemical name: methyl (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate; CAS 98665-10-2. In pharmaceutical and steroid chemistry, this compound is typically viewed as an intermediate and/or corticosteroid ester used as a building block for synthesizing corticosteroid analogs and related esters, serves as a reference material for medicinal chemistry and receptor studies, and may be considered for prodrug strategies to modulate pharmacokinetic properties; in research settings it can be encountered as a reagent for steroid synthesis and quality control, and regulated topical or cosmetic products containing corticosteroids may include related esters under applicable regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.78
    methanol 20.8
    isopropanol 18.6
    water 0.04
    ethyl acetate 14.67
    n-propanol 21.98
    acetone 37.37
    n-butanol 13.71
    acetonitrile 19.42
    DMF 111.52
    toluene 9.71
    isobutanol 12.53
    1,4-dioxane 67.49
    methyl acetate 20.89
    THF 106.96
    2-butanone 29.33
    n-pentanol 10.25
    sec-butanol 8.56
    n-hexane 0.17
    ethylene glycol 6.11
    NMP 94.85
    cyclohexane 0.39
    DMSO 76.74
    n-butyl acetate 9.24
    n-octanol 2.0
    chloroform 75.24
    n-propyl acetate 10.63
    acetic acid 35.36
    dichloromethane 44.55
    cyclohexanone 44.14
    propylene glycol 7.63
    isopropyl acetate 10.56
    DMAc 91.85
    2-ethoxyethanol 33.24
    isopentanol 8.46
    n-heptane 0.08
    ethyl formate 12.04
    1,2-dichloroethane 22.22
    n-hexanol 7.44
    2-methoxyethanol 57.35
    isobutyl acetate 7.45
    tetrachloromethane 6.84
    n-pentyl acetate 8.26
    transcutol 25.03
    n-heptanol 3.96
    ethylbenzene 3.75
    MIBK 10.19
    2-propoxyethanol 51.93
    tert-butanol 11.49
    MTBE 4.6
    2-butoxyethanol 20.72
    propionic acid 17.89
    o-xylene 4.25
    formic acid 15.75
    diethyl ether 9.61
    m-xylene 4.3
    p-xylene 5.41
    chlorobenzene 14.71
    dimethyl carbonate 20.61
    n-octane 0.05
    formamide 25.68
    cyclopentanone 75.11
    2-pentanone 18.23
    anisole 12.64
    cyclopentyl methyl ether 17.02
    gamma-butyrolactone 79.21
    1-methoxy-2-propanol 43.7
    pyridine 55.98
    3-pentanone 14.55
    furfural 56.39
    n-dodecane 0.04
    diethylene glycol 39.02
    diisopropyl ether 1.37
    tert-amyl alcohol 5.74
    acetylacetone 27.49
    n-hexadecane 0.05
    acetophenone 16.25
    methyl propionate 20.5
    isopentyl acetate 9.4
    trichloroethylene 62.18
    n-nonanol 2.37
    cyclohexanol 8.09
    benzyl alcohol 18.36
    2-ethylhexanol 2.48
    isooctanol 2.91
    dipropyl ether 3.2
    1,2-dichlorobenzene 12.3
    ethyl lactate 9.62
    propylene carbonate 28.47
    n-methylformamide 44.24
    2-pentanol 4.69
    n-pentane 0.16
    1-propoxy-2-propanol 20.99
    1-methoxy-2-propyl acetate 20.56
    2-(2-methoxypropoxy) propanol 13.83
    mesitylene 1.92
    ε-caprolactone 34.61
    p-cymene 1.48
    epichlorohydrin 81.77
    1,1,1-trichloroethane 21.93
    2-aminoethanol 15.33
    morpholine-4-carbaldehyde 103.06
    sulfolane 86.57
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 29.66
    n-hexyl acetate 7.84
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 16.62
    sec-butyl acetate 6.28
    tert-butyl acetate 9.46
    decalin 0.24
    glycerin 15.79
    diglyme 34.11
    acrylic acid 20.71
    isopropyl myristate 2.24
    n-butyric acid 20.44
    acetyl acetate 15.59
    di(2-ethylhexyl) phthalate 6.64
    ethyl propionate 9.53
    nitromethane 60.56
    1,2-diethoxyethane 8.31
    benzonitrile 17.66
    trioctyl phosphate 3.51
    1-bromopropane 8.56
    gamma-valerolactone 117.64
    n-decanol 1.34
    triethyl phosphate 5.01
    4-methyl-2-pentanol 2.78
    propionitrile 18.75
    vinylene carbonate 32.31
    1,1,2-trichlorotrifluoroethane 57.33
    DMS 13.86
    cumene 2.08
    2-octanol 1.68
    2-hexanone 12.95
    octyl acetate 3.59
    limonene 1.51
    1,2-dimethoxyethane 41.67
    ethyl orthosilicate 4.25
    tributyl phosphate 3.52
    diacetone alcohol 16.95
    N,N-dimethylaniline 8.17
    acrylonitrile 26.51
    aniline 18.16
    1,3-propanediol 25.93
    bromobenzene 13.39
    dibromomethane 24.58
    1,1,2,2-tetrachloroethane 44.67
    2-methyl-cyclohexyl acetate 8.28
    tetrabutyl urea 5.86
    diisobutyl methanol 1.27
    2-phenylethanol 18.4
    styrene 4.88
    dioctyl adipate 5.87
    dimethyl sulfate 35.19
    ethyl butyrate 6.75
    methyl lactate 18.67
    butyl lactate 9.7
    diethyl carbonate 5.86
    propanediol butyl ether 12.41
    triethyl orthoformate 5.9
    p-tert-butyltoluene 1.35
    methyl 4-tert-butylbenzoate 13.32
    morpholine 81.97
    tert-butylamine 3.5
    n-dodecanol 0.78
    dimethoxymethane 66.0
    ethylene carbonate 25.09
    cyrene 29.21
    2-ethoxyethyl acetate 16.75
    2-ethylhexyl acetate 6.62
    1,2,4-trichlorobenzene 21.16
    4-methylpyridine 39.82
    dibutyl ether 1.53
    2,6-dimethyl-4-heptanol 1.27
    DEF 22.67
    dimethyl isosorbide 28.2
    tetrachloroethylene 26.74
    eugenol 17.25
    triacetin 12.47
    span 80 11.63
    1,4-butanediol 10.66
    1,1-dichloroethane 22.39
    2-methyl-1-pentanol 6.21
    methyl formate 29.29
    2-methyl-1-butanol 7.62
    n-decane 0.09
    butyronitrile 14.48
    3,7-dimethyl-1-octanol 1.78
    1-chlorooctane 0.77
    1-chlorotetradecane 0.23
    n-nonane 0.07
    undecane 0.06
    tert-butylcyclohexane 0.17
    cyclooctane 0.1
    cyclopentanol 17.1
    tetrahydropyran 31.12
    tert-amyl methyl ether 3.32
    2,5,8-trioxanonane 21.29
    1-hexene 1.43
    2-isopropoxyethanol 18.18
    2,2,2-trifluoroethanol 18.65
    methyl butyrate 12.62

    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