Ergosta-2,24-dien-26-oic acid, 6-chloro-4,5,14,17,20,22,23-heptahydroxy-1-oxo-, delta-lactone, (4beta,5beta,6alpha,17alpha,22R,23R)-

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  • Identifiers

    CAS number
    118194-16-4

    Molecular formula
    C28H39ClO9

    SMILES
    CC1=C(C(=O)O[C@H]([C@@H]1O)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)Cl)C)O)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 55.98%
    Sweet 34.35%
    Woody 33.37%
    Spicy 25.97%
    Cooling 21.29%
    Burnt 21.13%
    Caramellic 19.86%
    Savory 18.04%
    Milky 17.62%
    Mint 17.37%

     

    Flavor
    Bitter 85.34%
    Odorless 24.8%
    Sweet-like 24.5%
    Bland 22.51%
    Cedarleaf 21.34%
    Fenugreek 19.62%
    Ripe apricot 19.54%
    Leaves 19.52%
    Seedy 19.2%
    Cotton candy 19.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    5.05 (weak acid)

    Molecular weight
    555.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    1638°C

    Flash point

    • 281.09 ˚C est.

  • Synonyms

    • 118194-16-4
    • (2R,3R)-2-((1S)-1-((4S,5R,6S,8R,9S,10R,13S,14R,17S)-6-chloro-4,5,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta(a)phenanthren-17-yl)-1-hydroxyethyl)-3-hydroxy-4,5-dimethyl-2,3-dihydropyran-6-one
    • (2R,3R)-2-[(1S)-1-[(4S,5R,6S,8R,9S,10R,13S,14R,17S)-6-chloro-4,5,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-3-hydroxy-4,5-dimethyl-2,3-dihydropyran-6-one
    • RefChem:137536
    • Ergosta-2,24-dien-26-oic acid, 6-chloro-4,5,14,17,20,22,23-heptahydroxy-1-oxo-, delta-lactone, (4beta,5beta,6alpha,17alpha,22R,23R)-
    • DTXSID601106821
    • Ergosta-2,24-dien-26-oic acid, 6-chloro-4,5,14,17,20,22,23-heptahydroxy-1-oxo-, I -lactone, (4I(2),5I(2),6I+/-,17I+/-,22R,23R)-
    • 118194-16-4

  • Applications

    Ergosta-2,24-dien-26-oic acid, 6-chloro-4,5,14,17,20,22,23-heptahydroxy-1-oxo-, delta-lactone, (4beta,5beta,6alpha,17alpha,22R,23R)- (CAS 118194-16-4) is primarily used as an intermediate and a chiral building block in steroid chemistry and pharmaceutical synthesis; it is commonly employed as a lead scaffold for developing semi-synthetic steroid derivatives and as a reference standard for analytical characterization of ergostane derivatives in research settings; in cosmetics and personal care, it may be evaluated for application as a bioactive sterol-derived ingredient; and in scientific and industrial R&D, it serves as a tool for SAR studies to explore structure-activity relationships, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.48
    methanol 86.12
    isopropanol 6.95
    water 0.29
    ethyl acetate 5.32
    n-propanol 10.6
    acetone 20.53
    n-butanol 5.25
    acetonitrile 4.02
    DMF 157.86
    toluene 1.5
    isobutanol 4.08
    1,4-dioxane 44.15
    methyl acetate 6.98
    THF 86.9
    2-butanone 9.08
    n-pentanol 3.23
    sec-butanol 2.99
    n-hexane 0.09
    ethylene glycol 23.34
    NMP 75.86
    cyclohexane 0.18
    DMSO 114.33
    n-butyl acetate 2.0
    n-octanol 1.86
    chloroform 9.46
    n-propyl acetate 2.34
    acetic acid 52.99
    dichloromethane 7.99
    cyclohexanone 14.13
    propylene glycol 19.03
    isopropyl acetate 3.34
    DMAc 74.48
    2-ethoxyethanol 36.23
    isopentanol 2.68
    n-heptane 0.09
    ethyl formate 6.76
    1,2-dichloroethane 4.44
    n-hexanol 2.64
    2-methoxyethanol 108.9
    isobutyl acetate 1.19
    tetrachloromethane 1.28
    n-pentyl acetate 3.87
    transcutol 28.15
    n-heptanol 3.11
    ethylbenzene 0.67
    MIBK 3.26
    2-propoxyethanol 34.66
    tert-butanol 4.05
    MTBE 2.17
    2-butoxyethanol 17.87
    propionic acid 9.42
    o-xylene 0.91
    formic acid 60.6
    diethyl ether 4.31
    m-xylene 0.94
    p-xylene 0.74
    chlorobenzene 1.45
    dimethyl carbonate 15.17
    n-octane 0.07
    formamide 60.57
    cyclopentanone 34.43
    2-pentanone 7.08
    anisole 3.6
    cyclopentyl methyl ether 8.94
    gamma-butyrolactone 39.31
    1-methoxy-2-propanol 52.19
    pyridine 16.33
    3-pentanone 4.75
    furfural 31.32
    n-dodecane 0.03
    diethylene glycol 47.45
    diisopropyl ether 0.69
    tert-amyl alcohol 2.37
    acetylacetone 15.13
    n-hexadecane 0.04
    acetophenone 4.21
    methyl propionate 9.57
    isopentyl acetate 1.67
    trichloroethylene 11.18
    n-nonanol 2.01
    cyclohexanol 2.83
    benzyl alcohol 5.7
    2-ethylhexanol 0.87
    isooctanol 1.85
    dipropyl ether 1.95
    1,2-dichlorobenzene 1.38
    ethyl lactate 4.54
    propylene carbonate 9.82
    n-methylformamide 59.97
    2-pentanol 1.85
    n-pentane 0.12
    1-propoxy-2-propanol 13.07
    1-methoxy-2-propyl acetate 8.0
    2-(2-methoxypropoxy) propanol 8.36
    mesitylene 0.52
    ε-caprolactone 12.61
    p-cymene 0.39
    epichlorohydrin 37.04
    1,1,1-trichloroethane 2.04
    2-aminoethanol 29.56
    morpholine-4-carbaldehyde 103.67
    sulfolane 60.79
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 11.72
    n-hexyl acetate 3.58
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 14.26
    sec-butyl acetate 1.27
    tert-butyl acetate 3.58
    decalin 0.07
    glycerin 49.98
    diglyme 29.97
    acrylic acid 16.23
    isopropyl myristate 0.86
    n-butyric acid 8.89
    acetyl acetate 5.25
    di(2-ethylhexyl) phthalate 2.0
    ethyl propionate 2.62
    nitromethane 63.87
    1,2-diethoxyethane 5.4
    benzonitrile 2.55
    trioctyl phosphate 1.39
    1-bromopropane 1.19
    gamma-valerolactone 91.04
    n-decanol 1.08
    triethyl phosphate 1.3
    4-methyl-2-pentanol 1.12
    propionitrile 2.89
    vinylene carbonate 11.64
    1,1,2-trichlorotrifluoroethane 44.2
    DMS 5.24
    cumene 0.4
    2-octanol 1.39
    2-hexanone 2.81
    octyl acetate 1.64
    limonene 0.52
    1,2-dimethoxyethane 36.42
    ethyl orthosilicate 1.26
    tributyl phosphate 1.09
    diacetone alcohol 9.57
    N,N-dimethylaniline 2.8
    acrylonitrile 6.41
    aniline 4.2
    1,3-propanediol 33.79
    bromobenzene 1.05
    dibromomethane 3.43
    1,1,2,2-tetrachloroethane 8.08
    2-methyl-cyclohexyl acetate 1.74
    tetrabutyl urea 2.14
    diisobutyl methanol 0.58
    2-phenylethanol 5.03
    styrene 0.74
    dioctyl adipate 1.96
    dimethyl sulfate 26.71
    ethyl butyrate 1.67
    methyl lactate 18.12
    butyl lactate 5.16
    diethyl carbonate 1.19
    propanediol butyl ether 16.13
    triethyl orthoformate 2.01
    p-tert-butyltoluene 0.43
    methyl 4-tert-butylbenzoate 5.86
    morpholine 51.52
    tert-butylamine 1.02
    n-dodecanol 0.58
    dimethoxymethane 83.06
    ethylene carbonate 8.4
    cyrene 18.02
    2-ethoxyethyl acetate 9.48
    2-ethylhexyl acetate 1.2
    1,2,4-trichlorobenzene 2.42
    4-methylpyridine 8.0
    dibutyl ether 0.93
    2,6-dimethyl-4-heptanol 0.58
    DEF 13.04
    dimethyl isosorbide 13.82
    tetrachloroethylene 7.23
    eugenol 7.35
    triacetin 6.25
    span 80 8.62
    1,4-butanediol 10.07
    1,1-dichloroethane 2.39
    2-methyl-1-pentanol 1.66
    methyl formate 42.9
    2-methyl-1-butanol 2.42
    n-decane 0.09
    butyronitrile 2.21
    3,7-dimethyl-1-octanol 0.99
    1-chlorooctane 0.44
    1-chlorotetradecane 0.12
    n-nonane 0.08
    undecane 0.05
    tert-butylcyclohexane 0.05
    cyclooctane 0.08
    cyclopentanol 6.74
    tetrahydropyran 10.86
    tert-amyl methyl ether 1.77
    2,5,8-trioxanonane 16.96
    1-hexene 0.35
    2-isopropoxyethanol 12.02
    2,2,2-trifluoroethanol 17.8
    methyl butyrate 3.51

    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