(3beta,25S)-3,26-Dihydroxycholest-5-ene-16,22-dione

Overview IFRA Request a quote

  • Identifiers

    CAS number
    64161-55-3

    Molecular formula
    C27H42O4

    SMILES
    C[C@@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO

    Safety labels

  • Odor profile

    Fragrance
    Woody 76.12%
    Amber 39.95%
    Sandalwood 39.57%
    Cedar 35.78%
    Balsamic 32.74%
    Dry 32.24%
    Mint 27.58%
    Vetiver 27.56%
    Animal 26.79%
    Fresh 25.47%

     

    Flavor
    Bitter 57.54%
    Fruity 24.32%
    Minty 24.28%
    Herbal 22.9%
    Cedarleaf 22.7%
    Odorless 21.83%
    Sweet-like 20.82%
    Sandalwood 20.3%
    Heather 20.17%
    Leaves 20.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    6.63 (neutral)

    Molecular weight
    430.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    143°C

    Flash point

    • 255.93 ˚C est.

  • Synonyms

    • 64161-55-3
    • (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-((2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta(a)phenanthren-16-one
    • (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
    • RefChem:69170
    • (3beta,25S)-3,26-Dihydroxycholest-5-ene-16,22-dione
    • DTXSID301237922
    • (3I(2),25S)-3,26-Dihydroxycholest-5-ene-16,22-dione
    • 64161-55-3

  • Applications

    Chemical name: (3beta,25S)-3,26-Dihydroxycholest-5-ene-16,22-dione; CAS 64161-55-3. In pharmaceutical manufacturing, it is viewed as an intermediate or building block for steroid synthesis, supporting the production of more complex steroidal compounds. In cosmetics/personal care, it can serve as an intermediate or building block for cosmetic actives derived from steroids. In research and development, it is used as a chemical reagent and analytical reference for supporting synthetic routes and characterization. In specialty chemical production, it may function as a precursor in customized synthesis programs for steroid-related products. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.51
    methanol 22.15
    isopropanol 10.18
    water 0.11
    ethyl acetate 7.79
    n-propanol 16.7
    acetone 16.71
    n-butanol 11.27
    acetonitrile 4.49
    DMF 40.61
    toluene 7.59
    isobutanol 7.84
    1,4-dioxane 31.46
    methyl acetate 6.51
    THF 59.05
    2-butanone 11.47
    n-pentanol 7.61
    sec-butanol 3.01
    n-hexane 0.15
    ethylene glycol 2.84
    NMP 24.8
    cyclohexane 0.38
    DMSO 33.38
    n-butyl acetate 8.03
    n-octanol 4.24
    chloroform 28.79
    n-propyl acetate 6.52
    acetic acid 19.67
    dichloromethane 15.19
    cyclohexanone 24.06
    propylene glycol 4.14
    isopropyl acetate 8.2
    DMAc 39.0
    2-ethoxyethanol 28.33
    isopentanol 8.1
    n-heptane 0.16
    ethyl formate 6.2
    1,2-dichloroethane 8.18
    n-hexanol 9.56
    2-methoxyethanol 43.82
    isobutyl acetate 6.24
    tetrachloromethane 3.62
    n-pentyl acetate 10.8
    transcutol 64.57
    n-heptanol 7.64
    ethylbenzene 3.02
    MIBK 9.49
    2-propoxyethanol 53.92
    tert-butanol 6.08
    MTBE 3.02
    2-butoxyethanol 33.0
    propionic acid 7.86
    o-xylene 3.76
    formic acid 9.7
    diethyl ether 5.39
    m-xylene 5.0
    p-xylene 3.68
    chlorobenzene 7.91
    dimethyl carbonate 8.54
    n-octane 0.1
    formamide 12.96
    cyclopentanone 29.6
    2-pentanone 10.89
    anisole 10.37
    cyclopentyl methyl ether 11.39
    gamma-butyrolactone 26.11
    1-methoxy-2-propanol 35.94
    pyridine 24.6
    3-pentanone 7.94
    furfural 27.0
    n-dodecane 0.07
    diethylene glycol 35.84
    diisopropyl ether 1.38
    tert-amyl alcohol 2.52
    acetylacetone 19.26
    n-hexadecane 0.09
    acetophenone 12.15
    methyl propionate 8.87
    isopentyl acetate 9.59
    trichloroethylene 22.93
    n-nonanol 5.0
    cyclohexanol 5.44
    benzyl alcohol 14.2
    2-ethylhexanol 3.78
    isooctanol 5.83
    dipropyl ether 3.78
    1,2-dichlorobenzene 7.44
    ethyl lactate 7.66
    propylene carbonate 12.21
    n-methylformamide 18.21
    2-pentanol 3.29
    n-pentane 0.17
    1-propoxy-2-propanol 27.44
    1-methoxy-2-propyl acetate 21.06
    2-(2-methoxypropoxy) propanol 20.2
    mesitylene 2.46
    ε-caprolactone 19.5
    p-cymene 2.12
    epichlorohydrin 32.13
    1,1,1-trichloroethane 6.8
    2-aminoethanol 10.39
    morpholine-4-carbaldehyde 44.17
    sulfolane 29.91
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 10.85
    n-hexyl acetate 10.71
    isooctane 0.13
    2-(2-butoxyethoxy)ethanol 31.98
    sec-butyl acetate 4.6
    tert-butyl acetate 8.26
    decalin 0.29
    glycerin 10.92
    diglyme 52.39
    acrylic acid 8.92
    isopropyl myristate 3.14
    n-butyric acid 14.34
    acetyl acetate 9.7
    di(2-ethylhexyl) phthalate 7.89
    ethyl propionate 5.51
    nitromethane 22.49
    1,2-diethoxyethane 11.65
    benzonitrile 10.04
    trioctyl phosphate 4.75
    1-bromopropane 3.29
    gamma-valerolactone 60.05
    n-decanol 2.73
    triethyl phosphate 4.68
    4-methyl-2-pentanol 3.49
    propionitrile 5.81
    vinylene carbonate 15.43
    1,1,2-trichlorotrifluoroethane 31.42
    DMS 9.8
    cumene 2.16
    2-octanol 2.88
    2-hexanone 8.01
    octyl acetate 4.83
    limonene 2.18
    1,2-dimethoxyethane 31.76
    ethyl orthosilicate 4.8
    tributyl phosphate 4.04
    diacetone alcohol 14.57
    N,N-dimethylaniline 6.82
    acrylonitrile 8.62
    aniline 12.12
    1,3-propanediol 21.09
    bromobenzene 6.67
    dibromomethane 8.83
    1,1,2,2-tetrachloroethane 17.89
    2-methyl-cyclohexyl acetate 8.22
    tetrabutyl urea 6.39
    diisobutyl methanol 2.23
    2-phenylethanol 17.83
    styrene 3.39
    dioctyl adipate 7.12
    dimethyl sulfate 13.16
    ethyl butyrate 6.05
    methyl lactate 11.79
    butyl lactate 13.51
    diethyl carbonate 4.39
    propanediol butyl ether 22.21
    triethyl orthoformate 6.49
    p-tert-butyltoluene 1.94
    methyl 4-tert-butylbenzoate 16.77
    morpholine 37.52
    tert-butylamine 2.14
    n-dodecanol 1.44
    dimethoxymethane 42.5
    ethylene carbonate 12.69
    cyrene 22.89
    2-ethoxyethyl acetate 21.34
    2-ethylhexyl acetate 6.54
    1,2,4-trichlorobenzene 10.18
    4-methylpyridine 17.49
    dibutyl ether 2.36
    2,6-dimethyl-4-heptanol 2.23
    DEF 10.77
    dimethyl isosorbide 31.91
    tetrachloroethylene 13.97
    eugenol 21.07
    triacetin 14.76
    span 80 16.8
    1,4-butanediol 7.84
    1,1-dichloroethane 6.49
    2-methyl-1-pentanol 5.24
    methyl formate 10.73
    2-methyl-1-butanol 5.33
    n-decane 0.18
    butyronitrile 6.07
    3,7-dimethyl-1-octanol 3.53
    1-chlorooctane 1.17
    1-chlorotetradecane 0.32
    n-nonane 0.14
    undecane 0.11
    tert-butylcyclohexane 0.22
    cyclooctane 0.15
    cyclopentanol 6.3
    tetrahydropyran 15.93
    tert-amyl methyl ether 2.16
    2,5,8-trioxanonane 32.42
    1-hexene 0.81
    2-isopropoxyethanol 17.32
    2,2,2-trifluoroethanol 8.79
    methyl butyrate 7.38

    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