(3beta,16beta,18alpha,19alpha)-Urs-20-ene-3,16,30-triol

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  • Identifiers

    CAS number
    71876-59-0

    Molecular formula
    C30H50O3

    SMILES
    C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(CC=C1CO)C)O)C)C)(C)C)O)C

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  • Odor profile

    Fragrance
    Woody 85.67%
    Balsamic 50.87%
    Amber 50.09%
    Sweet 49.7%
    Sandalwood 48.76%
    Cedar 46.28%
    Earthy 44.59%
    Camphoreous 43.67%
    Dry 43.26%
    Spicy 40.87%

     

    Flavor
    Woody 66.59%
    Sweet 59.01%
    Herbal 52.3%
    Pine 50.83%
    Balsam 50.45%
    Camphor 48.51%
    Earthy 44.39%
    Spicy 40.26%
    Earth 33.56%
    Fresh 32.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.3

    pKa est.
    6.95 (neutral)

    Molecular weight
    458.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    104°C

    Flash point

    • 265.1 ˚C est.

  • Synonyms

    • 71876-59-0
    • RefChem:69161
    • (3beta,16beta,18alpha,19alpha)-Urs-20-ene-3,16,30-triol
    • (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
    • DTXSID801272214
    • 18alpha,19alpha-Urs-20-ene-3beta,16beta,30-triol
    • (3I(2),16I(2),18I+/-,19I+/-)-Urs-20-ene-3,16,30-triol
    • 71876-59-0

  • Applications

    The compound (3beta,16beta,18alpha,19alpha)-Urs-20-ene-3,16,30-triol (CAS 71876-59-0) is primarily considered a chiral building block and intermediate for the synthesis of steroidal and triterpenoid derivatives in pharmaceutical and agrochemical research, with potential to serve as a starting material for derivative synthesis. Its three hydroxyl groups allow conversion into polyol intermediates for coatings, adhesives, and polyurethane formulations after suitable functionalization, enabling niche biobased resin applications in industrial manufacturing. In cosmetics and personal care, it may be explored as a specialty conditioning agent or formulation scaffold, leveraging its triterpenoid framework to influence texture and stability under controlled formulation conditions. In research and development settings, the compound serves as a stereochemically defined scaffold to study structure–activity relationships and to generate targeted steroidal/triterpenoid derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.99
    methanol 4.6
    isopropanol 2.67
    water 0.02
    ethyl acetate 2.47
    n-propanol 4.88
    acetone 3.45
    n-butanol 4.11
    acetonitrile 1.02
    DMF 17.92
    toluene 2.43
    isobutanol 2.89
    1,4-dioxane 11.36
    methyl acetate 2.09
    THF 18.59
    2-butanone 3.86
    n-pentanol 2.77
    sec-butanol 1.48
    n-hexane 0.13
    ethylene glycol 0.69
    NMP 13.16
    cyclohexane 0.12
    DMSO 6.92
    n-butyl acetate 2.87
    n-octanol 2.35
    chloroform 6.53
    n-propyl acetate 1.98
    acetic acid 2.96
    dichloromethane 3.65
    cyclohexanone 6.01
    propylene glycol 1.2
    isopropyl acetate 2.59
    DMAc 13.12
    2-ethoxyethanol 7.46
    isopentanol 2.79
    n-heptane 0.17
    ethyl formate 1.55
    1,2-dichloroethane 2.42
    n-hexanol 3.4
    2-methoxyethanol 11.1
    isobutyl acetate 2.1
    tetrachloromethane 1.27
    n-pentyl acetate 5.29
    transcutol 18.67
    n-heptanol 4.55
    ethylbenzene 1.26
    MIBK 3.11
    2-propoxyethanol 17.0
    tert-butanol 2.05
    MTBE 1.97
    2-butoxyethanol 15.32
    propionic acid 2.33
    o-xylene 1.44
    formic acid 1.65
    diethyl ether 2.62
    m-xylene 2.04
    p-xylene 1.32
    chlorobenzene 2.44
    dimethyl carbonate 3.22
    n-octane 0.07
    formamide 2.33
    cyclopentanone 9.26
    2-pentanone 3.65
    anisole 4.14
    cyclopentyl methyl ether 4.96
    gamma-butyrolactone 7.63
    1-methoxy-2-propanol 12.04
    pyridine 8.2
    3-pentanone 2.79
    furfural 7.86
    n-dodecane 0.03
    diethylene glycol 8.66
    diisopropyl ether 0.81
    tert-amyl alcohol 1.41
    acetylacetone 4.87
    n-hexadecane 0.04
    acetophenone 4.03
    methyl propionate 3.52
    isopentyl acetate 3.6
    trichloroethylene 6.28
    n-nonanol 2.79
    cyclohexanol 1.75
    benzyl alcohol 4.19
    2-ethylhexanol 1.85
    isooctanol 3.6
    dipropyl ether 2.7
    1,2-dichlorobenzene 2.44
    ethyl lactate 2.2
    propylene carbonate 3.42
    n-methylformamide 4.92
    2-pentanol 1.51
    n-pentane 0.14
    1-propoxy-2-propanol 11.42
    1-methoxy-2-propyl acetate 8.45
    2-(2-methoxypropoxy) propanol 8.4
    mesitylene 1.11
    ε-caprolactone 5.6
    p-cymene 1.24
    epichlorohydrin 9.24
    1,1,1-trichloroethane 1.98
    2-aminoethanol 2.64
    morpholine-4-carbaldehyde 19.11
    sulfolane 10.41
    2,2,4-trimethylpentane 0.11
    2-methyltetrahydrofuran 4.63
    n-hexyl acetate 5.02
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 12.71
    sec-butyl acetate 1.51
    tert-butyl acetate 3.54
    decalin 0.13
    glycerin 2.85
    diglyme 21.68
    acrylic acid 2.42
    isopropyl myristate 1.3
    n-butyric acid 3.88
    acetyl acetate 2.33
    di(2-ethylhexyl) phthalate 3.06
    ethyl propionate 2.02
    nitromethane 4.62
    1,2-diethoxyethane 4.28
    benzonitrile 2.54
    trioctyl phosphate 2.01
    1-bromopropane 1.17
    gamma-valerolactone 17.93
    n-decanol 1.29
    triethyl phosphate 1.85
    4-methyl-2-pentanol 1.44
    propionitrile 1.67
    vinylene carbonate 4.12
    1,1,2-trichlorotrifluoroethane 8.7
    DMS 3.92
    cumene 0.95
    2-octanol 1.81
    2-hexanone 2.53
    octyl acetate 1.99
    limonene 1.22
    1,2-dimethoxyethane 10.11
    ethyl orthosilicate 2.12
    tributyl phosphate 1.51
    diacetone alcohol 5.23
    N,N-dimethylaniline 3.49
    acrylonitrile 2.33
    aniline 3.6
    1,3-propanediol 4.75
    bromobenzene 2.2
    dibromomethane 2.26
    1,1,2,2-tetrachloroethane 4.85
    2-methyl-cyclohexyl acetate 3.15
    tetrabutyl urea 2.44
    diisobutyl methanol 1.31
    2-phenylethanol 5.87
    styrene 1.26
    dioctyl adipate 2.81
    dimethyl sulfate 5.23
    ethyl butyrate 2.36
    methyl lactate 3.66
    butyl lactate 6.03
    diethyl carbonate 1.5
    propanediol butyl ether 9.39
    triethyl orthoformate 3.0
    p-tert-butyltoluene 1.33
    methyl 4-tert-butylbenzoate 9.0
    morpholine 13.58
    tert-butylamine 1.0
    n-dodecanol 0.6
    dimethoxymethane 16.12
    ethylene carbonate 3.29
    cyrene 8.41
    2-ethoxyethyl acetate 9.07
    2-ethylhexyl acetate 2.75
    1,2,4-trichlorobenzene 3.63
    4-methylpyridine 5.44
    dibutyl ether 1.09
    2,6-dimethyl-4-heptanol 1.31
    DEF 4.52
    dimethyl isosorbide 13.52
    tetrachloroethylene 4.26
    eugenol 9.97
    triacetin 5.79
    span 80 7.24
    1,4-butanediol 1.89
    1,1-dichloroethane 1.73
    2-methyl-1-pentanol 2.04
    methyl formate 3.03
    2-methyl-1-butanol 2.38
    n-decane 0.1
    butyronitrile 1.7
    3,7-dimethyl-1-octanol 1.82
    1-chlorooctane 0.59
    1-chlorotetradecane 0.12
    n-nonane 0.08
    undecane 0.05
    tert-butylcyclohexane 0.15
    cyclooctane 0.09
    cyclopentanol 2.32
    tetrahydropyran 5.05
    tert-amyl methyl ether 1.48
    2,5,8-trioxanonane 12.22
    1-hexene 0.49
    2-isopropoxyethanol 5.02
    2,2,2-trifluoroethanol 1.64
    methyl butyrate 2.34

    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