(3beta,18alpha,20beta)-3,18-Dihydroxy-11-oxoolean-12-en-29-oic acid

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  • Identifiers

    CAS number
    17991-67-2

    Molecular formula
    C30H46O5

    SMILES
    C[C@]12CC[C@](C[C@@]1(C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)O)(C)C(=O)O

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  • Odor profile

    Fragrance
    Woody 76.5%
    Cedar 46.7%
    Camphoreous 45.11%
    Amber 42.81%
    Dry 41.23%
    Earthy 40.28%
    Balsamic 38.5%
    Herbal 37.13%
    Spicy 36.43%
    Pine 35.73%

     

    Flavor
    Bitter 62.74%
    Woody 42.39%
    Camphor 41.72%
    Pine 32.96%
    Minty 29.32%
    Herbal 28.67%
    Balsam 26.95%
    Ripe apricot 24.17%
    Spicy 24.16%
    Patchouli 23.53%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    6.21 (neutral)

    Molecular weight
    486.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    148°C

    Flash point

    • 288.12 ˚C est.

  • Synonyms

    • DTXSID401196636
    • 17991-67-2
    • RefChem:1050171
    • DTXCID601627857
    • (3beta,18alpha,20beta)-3,18-Dihydroxy-11-oxoolean-12-en-29-oic acid
    • 3beta,18-Dihydroxy-11-oxo-18alpha-olean-12-en-30-oic acid
    • (3I(2),18I+/-,20I(2))-3,18-Dihydroxy-11-oxoolean-12-en-29-oic acid
    • 17991-67-2

  • Applications

    The compound (3beta,18alpha,20beta)-3,18-Dihydroxy-11-oxoolean-12-en-29-oic acid (CAS 17991-67-2) has practical applications primarily in four areas: as an intermediate in the synthesis of triterpenoid derivatives for pharmaceutical research and development; as a potential cosmetic/personal care ingredient in formulations, functioning as a skin-conditioning agent or antioxidant; evaluated in agricultural research as a bioactive compound with potential effects on crop protection or stimulation of plant defense responses; and as an industrial manufacturing intermediate used in processes to prepare other triterpenoid derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 91.4
    methanol 64.31
    isopropanol 60.04
    water 0.01
    ethyl acetate 13.11
    n-propanol 87.2
    acetone 28.21
    n-butanol 40.27
    acetonitrile 7.18
    DMF 384.45
    toluene 10.09
    isobutanol 32.14
    1,4-dioxane 123.93
    methyl acetate 14.17
    THF 306.07
    2-butanone 29.22
    n-pentanol 22.38
    sec-butanol 21.78
    n-hexane 0.39
    ethylene glycol 7.49
    NMP 103.55
    cyclohexane 0.46
    DMSO 100.29
    n-butyl acetate 10.49
    n-octanol 5.74
    chloroform 36.94
    n-propyl acetate 8.54
    acetic acid 25.24
    dichloromethane 20.75
    cyclohexanone 38.24
    propylene glycol 20.2
    isopropyl acetate 11.03
    DMAc 116.98
    2-ethoxyethanol 68.54
    isopentanol 16.48
    n-heptane 0.25
    ethyl formate 10.9
    1,2-dichloroethane 14.49
    n-hexanol 20.06
    2-methoxyethanol 160.8
    isobutyl acetate 6.35
    tetrachloromethane 3.78
    n-pentyl acetate 12.98
    transcutol 60.95
    n-heptanol 10.98
    ethylbenzene 4.22
    MIBK 11.58
    2-propoxyethanol 124.64
    tert-butanol 21.64
    MTBE 11.25
    2-butoxyethanol 47.28
    propionic acid 16.45
    o-xylene 4.33
    formic acid 14.29
    diethyl ether 22.48
    m-xylene 5.19
    p-xylene 4.35
    chlorobenzene 8.74
    dimethyl carbonate 20.68
    n-octane 0.13
    formamide 22.49
    cyclopentanone 85.88
    2-pentanone 21.82
    anisole 16.06
    cyclopentyl methyl ether 38.99
    gamma-butyrolactone 74.74
    1-methoxy-2-propanol 136.15
    pyridine 67.56
    3-pentanone 13.78
    furfural 47.08
    n-dodecane 0.06
    diethylene glycol 63.46
    diisopropyl ether 2.93
    tert-amyl alcohol 11.82
    acetylacetone 23.12
    n-hexadecane 0.08
    acetophenone 13.1
    methyl propionate 23.92
    isopentyl acetate 10.32
    trichloroethylene 34.54
    n-nonanol 6.24
    cyclohexanol 12.46
    benzyl alcohol 21.73
    2-ethylhexanol 4.99
    isooctanol 7.0
    dipropyl ether 8.86
    1,2-dichlorobenzene 6.7
    ethyl lactate 9.22
    propylene carbonate 18.72
    n-methylformamide 90.49
    2-pentanol 11.6
    n-pentane 0.45
    1-propoxy-2-propanol 54.72
    1-methoxy-2-propyl acetate 29.42
    2-(2-methoxypropoxy) propanol 21.68
    mesitylene 2.39
    ε-caprolactone 32.88
    p-cymene 2.01
    epichlorohydrin 103.77
    1,1,1-trichloroethane 9.05
    2-aminoethanol 41.41
    morpholine-4-carbaldehyde 179.79
    sulfolane 75.76
    2,2,4-trimethylpentane 0.2
    2-methyltetrahydrofuran 56.51
    n-hexyl acetate 13.68
    isooctane 0.18
    2-(2-butoxyethoxy)ethanol 38.02
    sec-butyl acetate 5.52
    tert-butyl acetate 11.49
    decalin 0.32
    glycerin 29.8
    diglyme 63.7
    acrylic acid 16.64
    isopropyl myristate 3.17
    n-butyric acid 24.21
    acetyl acetate 7.77
    di(2-ethylhexyl) phthalate 6.61
    ethyl propionate 7.83
    nitromethane 36.83
    1,2-diethoxyethane 17.57
    benzonitrile 11.16
    trioctyl phosphate 4.6
    1-bromopropane 7.28
    gamma-valerolactone 157.52
    n-decanol 3.13
    triethyl phosphate 4.27
    4-methyl-2-pentanol 5.61
    propionitrile 12.35
    vinylene carbonate 21.0
    1,1,2-trichlorotrifluoroethane 52.19
    DMS 13.59
    cumene 2.36
    2-octanol 4.71
    2-hexanone 12.46
    octyl acetate 5.56
    limonene 2.3
    1,2-dimethoxyethane 83.61
    ethyl orthosilicate 4.44
    tributyl phosphate 3.88
    diacetone alcohol 21.95
    N,N-dimethylaniline 11.34
    acrylonitrile 17.93
    aniline 20.06
    1,3-propanediol 60.7
    bromobenzene 7.09
    dibromomethane 12.09
    1,1,2,2-tetrachloroethane 29.36
    2-methyl-cyclohexyl acetate 7.78
    tetrabutyl urea 6.8
    diisobutyl methanol 2.68
    2-phenylethanol 22.42
    styrene 5.01
    dioctyl adipate 6.63
    dimethyl sulfate 29.09
    ethyl butyrate 6.68
    methyl lactate 25.37
    butyl lactate 16.57
    diethyl carbonate 4.16
    propanediol butyl ether 33.82
    triethyl orthoformate 7.49
    p-tert-butyltoluene 2.16
    methyl 4-tert-butylbenzoate 16.73
    morpholine 214.41
    tert-butylamine 6.48
    n-dodecanol 1.57
    dimethoxymethane 190.1
    ethylene carbonate 16.66
    cyrene 29.76
    2-ethoxyethyl acetate 24.85
    2-ethylhexyl acetate 7.3
    1,2,4-trichlorobenzene 11.04
    4-methylpyridine 39.68
    dibutyl ether 3.25
    2,6-dimethyl-4-heptanol 2.68
    DEF 34.09
    dimethyl isosorbide 40.55
    tetrachloroethylene 19.1
    eugenol 20.7
    triacetin 13.44
    span 80 20.42
    1,4-butanediol 17.54
    1,1-dichloroethane 12.18
    2-methyl-1-pentanol 9.4
    methyl formate 40.01
    2-methyl-1-butanol 15.82
    n-decane 0.18
    butyronitrile 11.7
    3,7-dimethyl-1-octanol 4.07
    1-chlorooctane 1.37
    1-chlorotetradecane 0.31
    n-nonane 0.15
    undecane 0.1
    tert-butylcyclohexane 0.29
    cyclooctane 0.19
    cyclopentanol 31.14
    tetrahydropyran 65.53
    tert-amyl methyl ether 7.48
    2,5,8-trioxanonane 33.84
    1-hexene 2.29
    2-isopropoxyethanol 31.38
    2,2,2-trifluoroethanol 8.04
    methyl butyrate 10.27

    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