Ergosta-5,24-dien-26-oic acid, 1,3,22,27-tetrahydroxy-, delta-lactone, (1alpha,3beta,22R)-

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  • Identifiers

    CAS number
    98569-64-3

    Molecular formula
    C28H42O5

    SMILES
    CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)O)C)C)CO

    Safety labels

  • Odor profile

    Fragrance
    Woody 59.43%
    Sweet 38.71%
    Spicy 36.63%
    Balsamic 35.98%
    Amber 31.59%
    Sandalwood 31.03%
    Herbal 27.81%
    Fresh 27.56%
    Mint 26.88%
    Odorless 26.56%

     

    Flavor
    Bitter 60.96%
    Fatty 26.3%
    Herbal 25.78%
    Cedarleaf 23.56%
    Minty 22.88%
    Sweet-like 21.4%
    Ripe apricot 21.28%
    Lovage 21.02%
    Green tea 20.92%
    Red fruit 20.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    5.88 (weak acid)

    Molecular weight
    458.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    233°C

    Flash point

    • 258.48 ˚C est.

  • Synonyms

    • 98569-64-3
    • DTXSID501135423
    • Ergosta-5,24-dien-26-oic acid, 1,3,22,27-tetrahydroxy-, delta-lactone, (1alpha,3beta,22R)-
    • RefChem:1084216
    • DTXCID301567046
    • Sominone
    • (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
    • orb1943635
    • CHEMBL3234470
    • SCHEMBL13429030
    • HY-N10889
    • DA-57998
    • CS-0637346
    • (22R)-1alpha,3beta,27-Trihydroxy-22,26-epoxyergosta-5,24-dien-26-one
    • Sominone; (1a,3ss,22R)-1,3,22,27-Tetrahydroxyergosta-5,24-dien-26-oic Acid d-Lactone;
    • Ergosta-5,24-dien-26-oic acid, 1,3,22,27-tetrahydroxy-, I -lactone, (1I+/-,3I(2),22R)-
    • 98569-64-3

  • Applications

    Ergosta-5,24-dien-26-oic acid, 1,3,22,27-tetrahydroxy-, delta-lactone, (1alpha,3beta,22R)- (CAS 98569-64-3) is primarily viewed as a steroidal framework that can serve as an intermediate and a chiral building block in synthetic routes toward steroidal drugs in pharmaceutical manufacturing. In cosmetics and personal care, its polyhydroxylated sterol-lactone structure may be explored as a bioactive lipid ingredient or emollient component in topical formulations. In academic and industrial chemical research, it serves as a model substrate for steroidal chemistry and method development, enabling exploration of lactonization and functionalization strategies. Overall, its main role is as a chemical intermediate for further derivatization to more complex steroid molecules, with applications subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.41
    methanol 19.1
    isopropanol 8.11
    water 0.05
    ethyl acetate 6.94
    n-propanol 14.64
    acetone 13.68
    n-butanol 10.67
    acetonitrile 3.65
    DMF 33.06
    toluene 7.3
    isobutanol 6.82
    1,4-dioxane 25.45
    methyl acetate 6.0
    THF 60.71
    2-butanone 12.0
    n-pentanol 5.98
    sec-butanol 3.2
    n-hexane 0.18
    ethylene glycol 2.5
    NMP 27.73
    cyclohexane 0.46
    DMSO 34.57
    n-butyl acetate 6.49
    n-octanol 2.95
    chloroform 27.4
    n-propyl acetate 4.16
    acetic acid 17.02
    dichloromethane 15.56
    cyclohexanone 23.53
    propylene glycol 3.63
    isopropyl acetate 6.07
    DMAc 32.63
    2-ethoxyethanol 19.0
    isopentanol 6.62
    n-heptane 0.22
    ethyl formate 5.33
    1,2-dichloroethane 9.46
    n-hexanol 8.22
    2-methoxyethanol 36.29
    isobutyl acetate 3.73
    tetrachloromethane 3.83
    n-pentyl acetate 8.35
    transcutol 36.69
    n-heptanol 6.11
    ethylbenzene 2.07
    MIBK 7.85
    2-propoxyethanol 39.87
    tert-butanol 4.39
    MTBE 3.0
    2-butoxyethanol 23.91
    propionic acid 7.49
    o-xylene 3.33
    formic acid 10.13
    diethyl ether 6.04
    m-xylene 4.3
    p-xylene 2.34
    chlorobenzene 6.91
    dimethyl carbonate 7.58
    n-octane 0.09
    formamide 12.15
    cyclopentanone 30.78
    2-pentanone 11.09
    anisole 5.77
    cyclopentyl methyl ether 12.28
    gamma-butyrolactone 25.42
    1-methoxy-2-propanol 29.5
    pyridine 20.38
    3-pentanone 8.65
    furfural 21.29
    n-dodecane 0.06
    diethylene glycol 24.9
    diisopropyl ether 1.34
    tert-amyl alcohol 2.64
    acetylacetone 14.21
    n-hexadecane 0.07
    acetophenone 7.44
    methyl propionate 9.11
    isopentyl acetate 7.24
    trichloroethylene 23.72
    n-nonanol 3.48
    cyclohexanol 5.53
    benzyl alcohol 8.51
    2-ethylhexanol 3.24
    isooctanol 4.51
    dipropyl ether 3.65
    1,2-dichlorobenzene 5.75
    ethyl lactate 5.24
    propylene carbonate 9.75
    n-methylformamide 16.99
    2-pentanol 3.35
    n-pentane 0.28
    1-propoxy-2-propanol 19.73
    1-methoxy-2-propyl acetate 15.54
    2-(2-methoxypropoxy) propanol 13.1
    mesitylene 2.03
    ε-caprolactone 17.11
    p-cymene 1.76
    epichlorohydrin 31.01
    1,1,1-trichloroethane 6.49
    2-aminoethanol 8.82
    morpholine-4-carbaldehyde 34.66
    sulfolane 31.46
    2,2,4-trimethylpentane 0.14
    2-methyltetrahydrofuran 12.24
    n-hexyl acetate 7.73
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 19.54
    sec-butyl acetate 3.12
    tert-butyl acetate 6.53
    decalin 0.23
    glycerin 9.55
    diglyme 34.86
    acrylic acid 8.67
    isopropyl myristate 2.15
    n-butyric acid 13.2
    acetyl acetate 6.78
    di(2-ethylhexyl) phthalate 5.25
    ethyl propionate 4.07
    nitromethane 20.0
    1,2-diethoxyethane 6.74
    benzonitrile 6.45
    trioctyl phosphate 3.47
    1-bromopropane 4.41
    gamma-valerolactone 51.18
    n-decanol 1.83
    triethyl phosphate 3.42
    4-methyl-2-pentanol 2.76
    propionitrile 5.11
    vinylene carbonate 11.91
    1,1,2-trichlorotrifluoroethane 29.58
    DMS 7.19
    cumene 1.45
    2-octanol 2.16
    2-hexanone 5.93
    octyl acetate 3.42
    limonene 2.05
    1,2-dimethoxyethane 19.57
    ethyl orthosilicate 3.44
    tributyl phosphate 2.87
    diacetone alcohol 11.43
    N,N-dimethylaniline 4.06
    acrylonitrile 7.42
    aniline 9.89
    1,3-propanediol 18.18
    bromobenzene 6.04
    dibromomethane 10.21
    1,1,2,2-tetrachloroethane 17.91
    2-methyl-cyclohexyl acetate 5.65
    tetrabutyl urea 4.39
    diisobutyl methanol 1.73
    2-phenylethanol 12.06
    styrene 2.19
    dioctyl adipate 4.52
    dimethyl sulfate 12.54
    ethyl butyrate 4.46
    methyl lactate 10.59
    butyl lactate 9.99
    diethyl carbonate 2.84
    propanediol butyl ether 14.35
    triethyl orthoformate 4.81
    p-tert-butyltoluene 1.64
    methyl 4-tert-butylbenzoate 12.03
    morpholine 31.93
    tert-butylamine 1.78
    n-dodecanol 0.96
    dimethoxymethane 35.43
    ethylene carbonate 9.96
    cyrene 16.08
    2-ethoxyethyl acetate 15.44
    2-ethylhexyl acetate 5.16
    1,2,4-trichlorobenzene 8.05
    4-methylpyridine 13.87
    dibutyl ether 1.68
    2,6-dimethyl-4-heptanol 1.73
    DEF 10.71
    dimethyl isosorbide 21.86
    tetrachloroethylene 14.21
    eugenol 14.45
    triacetin 9.9
    span 80 11.84
    1,4-butanediol 5.81
    1,1-dichloroethane 7.23
    2-methyl-1-pentanol 4.08
    methyl formate 10.03
    2-methyl-1-butanol 5.39
    n-decane 0.14
    butyronitrile 5.0
    3,7-dimethyl-1-octanol 2.55
    1-chlorooctane 0.92
    1-chlorotetradecane 0.24
    n-nonane 0.12
    undecane 0.08
    tert-butylcyclohexane 0.18
    cyclooctane 0.19
    cyclopentanol 7.29
    tetrahydropyran 15.47
    tert-amyl methyl ether 2.41
    2,5,8-trioxanonane 20.34
    1-hexene 0.8
    2-isopropoxyethanol 10.71
    2,2,2-trifluoroethanol 7.73
    methyl butyrate 5.34

    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