Theasapogenol B

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  • Identifiers

    CAS number
    13844-01-4

    Molecular formula
    C30H50O5

    SMILES
    C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 75.45%
    Sweet 49.13%
    Balsamic 47.09%
    Camphoreous 44.64%
    Amber 41.33%
    Spicy 40.96%
    Earthy 37.96%
    Dry 37.06%
    Cedar 37.03%
    Herbal 36.14%

     

    Flavor
    Woody 56.23%
    Bitter 48.96%
    Pine 47.71%
    Camphor 46.75%
    Sweet 45.58%
    Herbal 43.72%
    Balsam 41.87%
    Earthy 34.75%
    Spicy 32.16%
    Earth 30.3%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    6.19 (neutral)

    Molecular weight
    490.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    186°C

    Flash point

    • 275.34 ˚C est.

  • Synonyms

    • Theasapogenol B
    • Jegosapogenol A
    • Giganteumgenin M
    • Careyagenol A
    • 13844-01-4
    • Barringtogenol C
    • Proschiwalligenin PB1
    • Escinidin
    • Jegosapogenol
    • Saniculagenin D
    • EXS7QH1WV9
    • CHEBI:2994
    • (3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
    • Olean-12-ene-3,16,21,22,28-pentol, (3beta,16alpha,21beta,22alpha)-
    • RefChem:1099779
    • (3R,4R,4aR,5R,6aS,6bR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
    • Aescinidin
    • Olean-12-ene-3beta,16alpha,21beta,22alpha,28-pentol
    • Acutangenol B
    • Barringtogenol
    • 22-O-Acetyl-21-O-(4'-O-angeloyl)-beta-d-fucopyranosyl theasapogenol B
    • Olean-12-ene-3,16,21,22,28-pentol, (3.beta.,16.alpha.,21.beta.,22.alpha.)-
    • Olean-12-ene-3,16,21,22,28-pentol
    • UNII-EXS7QH1WV9
    • CHEMBL487606
    • orb1696854
    • SCHEMBL1049164
    • DTXSID00930116
    • (3beta,16alpha,21beta,22alpha)Olean-12-ene-3,16,21,22,28-pentol
    • AKOS040752176
    • C08931
    • Q27105918
    • (3beta,16alpha,21beta,22alpha)-olean-12-ene-3,16,21,22,28-pentol
    • (3R,4R,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetraol
    • 17304-24-4
    • 13844-01-4

  • Applications

    Theasapogenol B (CAS 13844-01-4) is a steroidal sapogenin that can function primarily as an intermediate in the synthesis of steroidal compounds, serving as a starting material for semi-synthetic steroids in pharmaceutical development. It is commonly evaluated as a bio-based building block for sapogenin-derived derivatives and related medicinal chemistry work. In cosmetics and personal care, it may be explored as a natural-origin phytochemical scaffold for formulation development or as a precursor to other sapogenin-based cosmetic ingredients. In industrial research and development, it can serve as a reagent or building block for chiral synthesis and the preparation of steroidal glycosides and related derivatives, supporting process development and academic studies. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.97
    methanol 13.97
    isopropanol 2.36
    water 0.02
    ethyl acetate 2.37
    n-propanol 5.1
    acetone 4.19
    n-butanol 2.83
    acetonitrile 0.89
    DMF 42.8
    toluene 1.59
    isobutanol 2.27
    1,4-dioxane 19.51
    methyl acetate 2.38
    THF 48.11
    2-butanone 3.86
    n-pentanol 2.35
    sec-butanol 1.23
    n-hexane 0.09
    ethylene glycol 1.58
    NMP 26.06
    cyclohexane 0.1
    DMSO 20.89
    n-butyl acetate 2.36
    n-octanol 1.7
    chloroform 5.02
    n-propyl acetate 1.71
    acetic acid 5.95
    dichloromethane 3.21
    cyclohexanone 6.54
    propylene glycol 2.99
    isopropyl acetate 2.07
    DMAc 22.21
    2-ethoxyethanol 12.34
    isopentanol 1.71
    n-heptane 0.11
    ethyl formate 2.1
    1,2-dichloroethane 1.94
    n-hexanol 2.74
    2-methoxyethanol 26.31
    isobutyl acetate 1.41
    tetrachloromethane 0.78
    n-pentyl acetate 4.22
    transcutol 20.6
    n-heptanol 3.37
    ethylbenzene 0.82
    MIBK 2.42
    2-propoxyethanol 23.2
    tert-butanol 1.56
    MTBE 1.55
    2-butoxyethanol 15.36
    propionic acid 2.92
    o-xylene 0.95
    formic acid 5.12
    diethyl ether 2.43
    m-xylene 1.28
    p-xylene 0.85
    chlorobenzene 1.5
    dimethyl carbonate 4.27
    n-octane 0.05
    formamide 5.91
    cyclopentanone 14.36
    2-pentanone 3.23
    anisole 3.41
    cyclopentyl methyl ether 6.62
    gamma-butyrolactone 13.8
    1-methoxy-2-propanol 19.2
    pyridine 9.82
    3-pentanone 2.25
    furfural 12.41
    n-dodecane 0.02
    diethylene glycol 15.07
    diisopropyl ether 0.55
    tert-amyl alcohol 1.14
    acetylacetone 5.67
    n-hexadecane 0.03
    acetophenone 3.53
    methyl propionate 3.89
    isopentyl acetate 2.47
    trichloroethylene 5.83
    n-nonanol 1.91
    cyclohexanol 1.43
    benzyl alcohol 4.11
    2-ethylhexanol 1.23
    isooctanol 2.45
    dipropyl ether 2.13
    1,2-dichlorobenzene 1.43
    ethyl lactate 2.35
    propylene carbonate 4.39
    n-methylformamide 11.55
    2-pentanol 1.01
    n-pentane 0.09
    1-propoxy-2-propanol 11.8
    1-methoxy-2-propyl acetate 8.14
    2-(2-methoxypropoxy) propanol 7.86
    mesitylene 0.68
    ε-caprolactone 6.52
    p-cymene 0.73
    epichlorohydrin 16.01
    1,1,1-trichloroethane 1.2
    2-aminoethanol 5.6
    morpholine-4-carbaldehyde 38.42
    sulfolane 20.32
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 6.75
    n-hexyl acetate 3.87
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 12.67
    sec-butyl acetate 1.12
    tert-butyl acetate 2.83
    decalin 0.1
    glycerin 7.45
    diglyme 23.98
    acrylic acid 3.73
    isopropyl myristate 0.84
    n-butyric acid 3.93
    acetyl acetate 2.15
    di(2-ethylhexyl) phthalate 2.25
    ethyl propionate 1.64
    nitromethane 8.71
    1,2-diethoxyethane 4.28
    benzonitrile 1.96
    trioctyl phosphate 1.47
    1-bromopropane 0.84
    gamma-valerolactone 30.86
    n-decanol 0.87
    triethyl phosphate 1.39
    4-methyl-2-pentanol 0.9
    propionitrile 1.16
    vinylene carbonate 5.3
    1,1,2-trichlorotrifluoroethane 15.35
    DMS 3.6
    cumene 0.61
    2-octanol 1.2
    2-hexanone 2.18
    octyl acetate 1.5
    limonene 0.85
    1,2-dimethoxyethane 14.92
    ethyl orthosilicate 1.52
    tributyl phosphate 1.1
    diacetone alcohol 5.35
    N,N-dimethylaniline 2.78
    acrylonitrile 2.12
    aniline 2.8
    1,3-propanediol 7.49
    bromobenzene 1.19
    dibromomethane 1.75
    1,1,2,2-tetrachloroethane 4.34
    2-methyl-cyclohexyl acetate 2.27
    tetrabutyl urea 1.87
    diisobutyl methanol 0.76
    2-phenylethanol 4.84
    styrene 0.85
    dioctyl adipate 2.0
    dimethyl sulfate 7.93
    ethyl butyrate 1.78
    methyl lactate 5.71
    butyl lactate 5.45
    diethyl carbonate 1.11
    propanediol butyl ether 11.4
    triethyl orthoformate 2.26
    p-tert-butyltoluene 0.8
    methyl 4-tert-butylbenzoate 6.74
    morpholine 26.08
    tert-butylamine 0.57
    n-dodecanol 0.4
    dimethoxymethane 30.72
    ethylene carbonate 3.81
    cyrene 11.07
    2-ethoxyethyl acetate 8.68
    2-ethylhexyl acetate 1.87
    1,2,4-trichlorobenzene 2.33
    4-methylpyridine 5.23
    dibutyl ether 0.81
    2,6-dimethyl-4-heptanol 0.76
    DEF 5.41
    dimethyl isosorbide 14.6
    tetrachloroethylene 3.86
    eugenol 8.09
    triacetin 5.11
    span 80 7.47
    1,4-butanediol 2.61
    1,1-dichloroethane 1.19
    2-methyl-1-pentanol 1.45
    methyl formate 7.25
    2-methyl-1-butanol 1.61
    n-decane 0.06
    butyronitrile 1.14
    3,7-dimethyl-1-octanol 1.19
    1-chlorooctane 0.39
    1-chlorotetradecane 0.08
    n-nonane 0.06
    undecane 0.03
    tert-butylcyclohexane 0.1
    cyclooctane 0.06
    cyclopentanol 2.91
    tetrahydropyran 5.97
    tert-amyl methyl ether 1.26
    2,5,8-trioxanonane 12.51
    1-hexene 0.37
    2-isopropoxyethanol 6.01
    2,2,2-trifluoroethanol 2.42
    methyl butyrate 2.12

    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