Oleanane-3,11,13-triol, (3beta,11alpha)-

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  • Identifiers

    CAS number
    85643-69-2

    Molecular formula
    C30H52O3

    SMILES
    C[C@@]12CC[C@]3([C@@]4(CC[C@@H]5[C@@]([C@H]4[C@@H](C[C@@]3([C@@H]1CC(CC2)(C)C)O)O)(CC[C@@H](C5(C)C)O)C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 79.83%
    Earthy 56.86%
    Camphoreous 50.76%
    Amber 48.1%
    Spicy 46.88%
    Dry 45.44%
    Balsamic 43.84%
    Cedar 42.87%
    Pine 39.22%
    Sweet 37.73%

     

    Flavor
    Woody 66.77%
    Camphor 58.34%
    Earthy 53.56%
    Pine 50.87%
    Herbal 46.11%
    Sweet 45.1%
    Earth 43.07%
    Balsam 41.48%
    Spicy 40.72%
    Fresh 36.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.3

    pKa est.
    6.83 (neutral)

    Molecular weight
    460.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    107°C

    Flash point

    • 258.7 ˚C est.

  • Synonyms

    • 85643-69-2
    • RefChem:168075
    • Oleanane-3,11,13-triol, (3beta,11alpha)-
    • (3S,4aR,6aR,6aS,6bS,8aR,12aR,14R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,14-triol
    • DTXSID701299233
    • Oleanane-3beta,11alpha,13-triol
    • Oleanane-3,11,13-triol, (3I(2),11I+/-)-
    • 85643-69-2

  • Applications

    Oleanane-3,11,13-triol, (3beta,11alpha)- (CAS number: 85643-69-2) is a specialized intermediate in organic synthesis used to access triterpenoid derivatives, including potential pharmaceutical leads. It is also evaluated in cosmetics and personal care as an emollient or functional ingredient. Because it bears three hydroxyl groups, it can serve as a polyol building block or crosslinker in bio-based polymers and coating formulations. In agrochemicals, it is studied as a starting point for lead compounds in triterpenoid-inspired pest control chemistries. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.28
    methanol 9.99
    isopropanol 12.09
    water 0.02
    ethyl acetate 12.19
    n-propanol 20.55
    acetone 14.05
    n-butanol 16.94
    acetonitrile 3.93
    DMF 72.11
    toluene 14.75
    isobutanol 14.12
    1,4-dioxane 49.98
    methyl acetate 9.3
    THF 151.46
    2-butanone 17.8
    n-pentanol 13.01
    sec-butanol 9.56
    n-hexane 0.88
    ethylene glycol 1.83
    NMP 59.07
    cyclohexane 0.84
    DMSO 28.5
    n-butyl acetate 15.17
    n-octanol 9.82
    chloroform 27.91
    n-propyl acetate 9.6
    acetic acid 9.01
    dichloromethane 16.14
    cyclohexanone 30.86
    propylene glycol 5.17
    isopropyl acetate 13.3
    DMAc 52.68
    2-ethoxyethanol 24.14
    isopentanol 12.15
    n-heptane 1.0
    ethyl formate 6.34
    1,2-dichloroethane 11.69
    n-hexanol 16.56
    2-methoxyethanol 33.7
    isobutyl acetate 10.53
    tetrachloromethane 5.21
    n-pentyl acetate 21.16
    transcutol 50.7
    n-heptanol 15.91
    ethylbenzene 6.81
    MIBK 14.77
    2-propoxyethanol 58.48
    tert-butanol 10.48
    MTBE 11.44
    2-butoxyethanol 41.67
    propionic acid 8.89
    o-xylene 7.54
    formic acid 3.89
    diethyl ether 15.8
    m-xylene 10.74
    p-xylene 7.17
    chlorobenzene 12.7
    dimethyl carbonate 11.57
    n-octane 0.38
    formamide 5.63
    cyclopentanone 51.37
    2-pentanone 18.31
    anisole 16.69
    cyclopentyl methyl ether 34.93
    gamma-butyrolactone 41.93
    1-methoxy-2-propanol 43.96
    pyridine 35.91
    3-pentanone 13.88
    furfural 30.67
    n-dodecane 0.16
    diethylene glycol 23.59
    diisopropyl ether 4.97
    tert-amyl alcohol 7.91
    acetylacetone 21.2
    n-hexadecane 0.2
    acetophenone 15.82
    methyl propionate 16.27
    isopentyl acetate 17.66
    trichloroethylene 27.04
    n-nonanol 10.86
    cyclohexanol 10.38
    benzyl alcohol 15.04
    2-ethylhexanol 9.52
    isooctanol 12.65
    dipropyl ether 14.16
    1,2-dichlorobenzene 11.24
    ethyl lactate 9.05
    propylene carbonate 16.82
    n-methylformamide 16.56
    2-pentanol 9.03
    n-pentane 0.93
    1-propoxy-2-propanol 42.04
    1-methoxy-2-propyl acetate 33.29
    2-(2-methoxypropoxy) propanol 25.26
    mesitylene 5.74
    ε-caprolactone 28.21
    p-cymene 5.94
    epichlorohydrin 47.94
    1,1,1-trichloroethane 10.45
    2-aminoethanol 8.18
    morpholine-4-carbaldehyde 69.86
    sulfolane 49.44
    2,2,4-trimethylpentane 0.67
    2-methyltetrahydrofuran 37.52
    n-hexyl acetate 21.64
    isooctane 0.66
    2-(2-butoxyethoxy)ethanol 36.87
    sec-butyl acetate 8.46
    tert-butyl acetate 17.05
    decalin 0.88
    glycerin 9.21
    diglyme 61.89
    acrylic acid 8.45
    isopropyl myristate 6.61
    n-butyric acid 14.47
    acetyl acetate 9.32
    di(2-ethylhexyl) phthalate 10.34
    ethyl propionate 10.07
    nitromethane 14.41
    1,2-diethoxyethane 19.34
    benzonitrile 10.55
    trioctyl phosphate 8.02
    1-bromopropane 7.65
    gamma-valerolactone 76.82
    n-decanol 5.86
    triethyl phosphate 8.05
    4-methyl-2-pentanol 7.36
    propionitrile 7.36
    vinylene carbonate 17.25
    1,1,2-trichlorotrifluoroethane 29.83
    DMS 15.3
    cumene 4.97
    2-octanol 7.89
    2-hexanone 12.76
    octyl acetate 9.94
    limonene 6.61
    1,2-dimethoxyethane 36.26
    ethyl orthosilicate 8.73
    tributyl phosphate 6.58
    diacetone alcohol 20.7
    N,N-dimethylaniline 14.18
    acrylonitrile 8.68
    aniline 15.93
    1,3-propanediol 14.65
    bromobenzene 12.0
    dibromomethane 11.16
    1,1,2,2-tetrachloroethane 22.66
    2-methyl-cyclohexyl acetate 14.06
    tetrabutyl urea 10.26
    diisobutyl methanol 5.93
    2-phenylethanol 21.53
    styrene 6.88
    dioctyl adipate 11.38
    dimethyl sulfate 19.83
    ethyl butyrate 11.48
    methyl lactate 13.78
    butyl lactate 20.04
    diethyl carbonate 6.81
    propanediol butyl ether 27.36
    triethyl orthoformate 12.9
    p-tert-butyltoluene 6.37
    methyl 4-tert-butylbenzoate 27.66
    morpholine 66.35
    tert-butylamine 5.64
    n-dodecanol 3.02
    dimethoxymethane 56.46
    ethylene carbonate 14.53
    cyrene 28.14
    2-ethoxyethyl acetate 30.46
    2-ethylhexyl acetate 14.09
    1,2,4-trichlorobenzene 16.09
    4-methylpyridine 27.67
    dibutyl ether 6.29
    2,6-dimethyl-4-heptanol 5.93
    DEF 22.47
    dimethyl isosorbide 44.35
    tetrachloroethylene 16.04
    eugenol 26.78
    triacetin 20.46
    span 80 23.72
    1,4-butanediol 5.65
    1,1-dichloroethane 9.7
    2-methyl-1-pentanol 9.44
    methyl formate 10.78
    2-methyl-1-butanol 11.74
    n-decane 0.51
    butyronitrile 8.66
    3,7-dimethyl-1-octanol 7.86
    1-chlorooctane 3.36
    1-chlorotetradecane 0.72
    n-nonane 0.44
    undecane 0.27
    tert-butylcyclohexane 0.91
    cyclooctane 0.53
    cyclopentanol 16.45
    tetrahydropyran 36.58
    tert-amyl methyl ether 10.04
    2,5,8-trioxanonane 34.25
    1-hexene 3.5
    2-isopropoxyethanol 18.09
    2,2,2-trifluoroethanol 4.69
    methyl butyrate 11.49

    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