Withanolide B

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  • Identifiers

    CAS number
    56973-41-2

    Molecular formula
    C28H38O5

    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]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 49.83%
    Spicy 41.34%
    Odorless 30.85%
    Mint 23.55%
    Lactonic 22.76%
    Sweet 22.17%
    Cedar 21.62%
    Fresh 21.14%
    Herbal 20.3%
    Warm 20.28%

     

    Flavor
    Bitter 84.58%
    Cedarleaf 23.62%
    Lovage 20.87%
    Ripe apricot 20.19%
    Basil 19.96%
    Sweet-like 19.93%
    Red fruit 19.61%
    Parsley 19.42%
    Leaves 19.25%
    Outdoor 18.91%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    5.37 (weak acid)

    Molecular weight
    454.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    163°C

    Flash point

    • 205.72 ˚C est.

  • Synonyms

    • Withanolide B
    • 56973-41-2
    • 9YU877VU8K
    • (1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
    • DTXSID20205575
    • (5alpha,6alpha,7alpha,22R)-5-Hydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione
    • Ergosta-2,24-dien-26-oic acid, 6,7-epoxy-5,22-dihydroxy-1-oxo-, delta-lactone, (5alpha,6alpha,7alpha,22R)-
    • (1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-((1S)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-5-hydroxy-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadec-7-en-9-one
    • RefChem:902228
    • DTXCID50128066
    • Lycium substance B
    • WITHANOLIDE B(P)(NEW)
    • UNII-9YU877VU8K
    • 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
    • orb1684157
    • SCHEMBL29397865
    • CHEBI:175627
    • Withanolide B, analytical standard
    • MFCD19053156
    • AKOS040760757
    • DA-68706
    • MS-28282
    • XW164989
    • HY-129566
    • CS-0106690
    • E88661
    • Q27273393
    • (22R)-5-Hydroxy-5alpha,6alpha,7alpha-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione
    • (5.ALPHA.,6.ALPHA.,7.ALPHA.,22R)-5-HYDROXY-6,7:22,26-DIEPOXYERGOSTA-2,24-DIENE-1,26-DIONE
    • ERGOSTA-2,24-DIEN-26-OIC ACID, 6,7-EPOXY-5,22-DIHYDROXY-1-OXO-, .DELTA.-LACTONE, (5.ALPHA.,6.ALPHA.,7.ALPHA.,22R)-
    • 56973-41-2

  • Applications

    Withanolide B (CAS 56973-41-2) is a natural steroidal lactone (withanolide) isolated from Withania species. In industrial and research contexts, its applications are typically in pharmaceutical and natural product research and in synthetic chemistry: used as a starting material or intermediate for the semi-synthesis of withanolide derivatives; employed as an analytical reference material and standard for natural product analysis; serves as a core scaffold for structure-activity investigations of withanolides; and may appear in botanical extracts used as components in cosmetic or nutraceutical formulations, supporting quality control and analytical characterization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.19
    methanol 4.24
    isopropanol 4.34
    water 0.02
    ethyl acetate 9.27
    n-propanol 5.57
    acetone 10.19
    n-butanol 5.84
    acetonitrile 6.74
    DMF 12.83
    toluene 8.69
    isobutanol 4.07
    1,4-dioxane 13.9
    methyl acetate 7.72
    THF 21.83
    2-butanone 11.82
    n-pentanol 4.1
    sec-butanol 2.41
    n-hexane 0.23
    ethylene glycol 1.24
    NMP 18.39
    cyclohexane 0.59
    DMSO 12.77
    n-butyl acetate 6.94
    n-octanol 1.91
    chloroform 21.84
    n-propyl acetate 5.98
    acetic acid 11.53
    dichloromethane 13.64
    cyclohexanone 20.29
    propylene glycol 1.37
    isopropyl acetate 8.8
    DMAc 22.34
    2-ethoxyethanol 9.64
    isopentanol 5.37
    n-heptane 0.22
    ethyl formate 4.86
    1,2-dichloroethane 9.01
    n-hexanol 5.72
    2-methoxyethanol 12.87
    isobutyl acetate 5.68
    tetrachloromethane 3.93
    n-pentyl acetate 7.56
    transcutol 20.34
    n-heptanol 4.08
    ethylbenzene 3.08
    MIBK 8.94
    2-propoxyethanol 20.68
    tert-butanol 3.83
    MTBE 3.44
    2-butoxyethanol 13.25
    propionic acid 6.32
    o-xylene 4.48
    formic acid 4.55
    diethyl ether 5.79
    m-xylene 5.09
    p-xylene 3.78
    chlorobenzene 8.35
    dimethyl carbonate 7.58
    n-octane 0.09
    formamide 6.82
    cyclopentanone 20.25
    2-pentanone 11.11
    anisole 7.14
    cyclopentyl methyl ether 8.17
    gamma-butyrolactone 17.0
    1-methoxy-2-propanol 12.42
    pyridine 17.44
    3-pentanone 10.29
    furfural 16.99
    n-dodecane 0.08
    diethylene glycol 12.04
    diisopropyl ether 2.06
    tert-amyl alcohol 2.53
    acetylacetone 14.8
    n-hexadecane 0.1
    acetophenone 9.09
    methyl propionate 9.79
    isopentyl acetate 8.61
    trichloroethylene 20.25
    n-nonanol 2.56
    cyclohexanol 4.46
    benzyl alcohol 7.38
    2-ethylhexanol 3.1
    isooctanol 3.42
    dipropyl ether 3.51
    1,2-dichlorobenzene 7.79
    ethyl lactate 4.88
    propylene carbonate 8.9
    n-methylformamide 7.36
    2-pentanol 2.91
    n-pentane 0.27
    1-propoxy-2-propanol 11.71
    1-methoxy-2-propyl acetate 14.51
    2-(2-methoxypropoxy) propanol 10.52
    mesitylene 2.75
    ε-caprolactone 15.32
    p-cymene 2.29
    epichlorohydrin 20.25
    1,1,1-trichloroethane 9.49
    2-aminoethanol 2.94
    morpholine-4-carbaldehyde 21.23
    sulfolane 20.17
    2,2,4-trimethylpentane 0.2
    2-methyltetrahydrofuran 8.45
    n-hexyl acetate 7.62
    isooctane 0.19
    2-(2-butoxyethoxy)ethanol 13.07
    sec-butyl acetate 5.02
    tert-butyl acetate 8.73
    decalin 0.38
    glycerin 4.02
    diglyme 23.22
    acrylic acid 7.31
    isopropyl myristate 2.96
    n-butyric acid 11.1
    acetyl acetate 9.51
    di(2-ethylhexyl) phthalate 5.85
    ethyl propionate 6.61
    nitromethane 16.29
    1,2-diethoxyethane 5.94
    benzonitrile 7.89
    trioctyl phosphate 3.35
    1-bromopropane 4.52
    gamma-valerolactone 33.38
    n-decanol 1.57
    triethyl phosphate 4.63
    4-methyl-2-pentanol 2.86
    propionitrile 7.95
    vinylene carbonate 11.39
    1,1,2-trichlorotrifluoroethane 17.83
    DMS 8.39
    cumene 2.13
    2-octanol 1.68
    2-hexanone 7.44
    octyl acetate 3.97
    limonene 2.46
    1,2-dimethoxyethane 13.02
    ethyl orthosilicate 4.5
    tributyl phosphate 3.36
    diacetone alcohol 10.45
    N,N-dimethylaniline 4.9
    acrylonitrile 10.22
    aniline 9.29
    1,3-propanediol 7.21
    bromobenzene 8.5
    dibromomethane 9.78
    1,1,2,2-tetrachloroethane 14.53
    2-methyl-cyclohexyl acetate 7.35
    tetrabutyl urea 5.04
    diisobutyl methanol 2.02
    2-phenylethanol 11.21
    styrene 3.48
    dioctyl adipate 5.58
    dimethyl sulfate 10.61
    ethyl butyrate 5.78
    methyl lactate 7.77
    butyl lactate 7.32
    diethyl carbonate 4.41
    propanediol butyl ether 6.61
    triethyl orthoformate 5.78
    p-tert-butyltoluene 2.17
    methyl 4-tert-butylbenzoate 11.7
    morpholine 14.55
    tert-butylamine 1.88
    n-dodecanol 0.99
    dimethoxymethane 15.26
    ethylene carbonate 9.96
    cyrene 12.4
    2-ethoxyethyl acetate 12.9
    2-ethylhexyl acetate 6.35
    1,2,4-trichlorobenzene 10.86
    4-methylpyridine 13.98
    dibutyl ether 1.66
    2,6-dimethyl-4-heptanol 2.02
    DEF 10.08
    dimethyl isosorbide 17.41
    tetrachloroethylene 11.01
    eugenol 12.26
    triacetin 10.73
    span 80 8.14
    1,4-butanediol 2.88
    1,1-dichloroethane 7.58
    2-methyl-1-pentanol 3.85
    methyl formate 5.27
    2-methyl-1-butanol 3.98
    n-decane 0.16
    butyronitrile 6.67
    3,7-dimethyl-1-octanol 2.2
    1-chlorooctane 0.94
    1-chlorotetradecane 0.36
    n-nonane 0.12
    undecane 0.11
    tert-butylcyclohexane 0.29
    cyclooctane 0.24
    cyclopentanol 4.53
    tetrahydropyran 9.78
    tert-amyl methyl ether 2.75
    2,5,8-trioxanonane 16.03
    1-hexene 0.99
    2-isopropoxyethanol 7.65
    2,2,2-trifluoroethanol 6.1
    methyl butyrate 7.1

    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