3beta,16alpha-Dihydroxyolean-13(18)-en-28-oic acid

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  • Identifiers

    CAS number
    664-40-4

    Molecular formula
    C30H48O4

    SMILES
    C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(CC[C@@]5([C@@H](C[C@]43C)O)C(=O)O)(C)C)C)(C)C)O

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  • Odor profile

    Fragrance
    Woody 85.28%
    Amber 59.96%
    Dry 53.14%
    Cedar 51.21%
    Musk 45.91%
    Balsamic 44.65%
    Sandalwood 38.96%
    Camphoreous 36.4%
    Earthy 35.18%
    Spicy 35.17%

     

    Flavor
    Woody 60.14%
    Camphor 47.0%
    Pine 43.33%
    Bitter 40.4%
    Balsam 36.77%
    Herbal 33.82%
    Sweet 33.06%
    Earthy 30.45%
    Spicy 28.59%
    Dry 27.75%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.6

    pKa est.
    6.06 (neutral)

    Molecular weight
    472.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    187°C

    Flash point

    • 264.42 ˚C est.

  • Synonyms

    • 664-40-4
    • 7WW4T69ZJT
    • 3beta,16alpha-Dihydroxyolean-13(18)-en-28-oic acid
    • DTXSID901228515
    • (3beta,16alpha)-3,16-Dihydroxyolean-13(18)-en-28-oic acid
    • (3I(2),16I+/-)-3,16-Dihydroxyolean-13(18)-en-28-oic acid
    • Olean-13(18)-en-28-oic acid, 3,16-dihydroxy-, (3beta,16alpha)-
    • (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid
    • 664-40-4

  • Applications

    3beta,16alpha-Dihydroxyolean-13(18)-en-28-oic acid (CAS 664-40-4) is a pentacyclic triterpenoid acid that is commonly evaluated as an intermediate or building block for the synthesis of triterpenoid derivatives in pharmaceutical and agrochemical research; in cosmetics and personal care it can function as an emollient component and as a scaffold for derivative actives; in industrial manufacturing it serves as a starting material for the preparation of specialty chemicals and bio-based materials; in polymer and materials science it may be explored as a bio-based modifier or monomer precursor for resin and coating formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.04
    methanol 10.44
    isopropanol 7.53
    water 0.01
    ethyl acetate 4.83
    n-propanol 15.44
    acetone 6.39
    n-butanol 10.95
    acetonitrile 1.56
    DMF 78.52
    toluene 5.81
    isobutanol 8.38
    1,4-dioxane 33.4
    methyl acetate 4.54
    THF 93.56
    2-butanone 10.22
    n-pentanol 8.31
    sec-butanol 5.83
    n-hexane 0.25
    ethylene glycol 1.42
    NMP 49.92
    cyclohexane 0.23
    DMSO 16.95
    n-butyl acetate 5.7
    n-octanol 2.7
    chloroform 15.71
    n-propyl acetate 3.79
    acetic acid 5.76
    dichloromethane 8.8
    cyclohexanone 15.58
    propylene glycol 4.67
    isopropyl acetate 4.8
    DMAc 42.4
    2-ethoxyethanol 19.61
    isopentanol 6.42
    n-heptane 0.21
    ethyl formate 3.1
    1,2-dichloroethane 5.36
    n-hexanol 9.12
    2-methoxyethanol 34.28
    isobutyl acetate 3.62
    tetrachloromethane 1.81
    n-pentyl acetate 7.91
    transcutol 27.39
    n-heptanol 6.07
    ethylbenzene 2.54
    MIBK 5.69
    2-propoxyethanol 47.32
    tert-butanol 4.74
    MTBE 4.69
    2-butoxyethanol 22.74
    propionic acid 5.1
    o-xylene 2.75
    formic acid 3.2
    diethyl ether 6.83
    m-xylene 3.88
    p-xylene 2.56
    chlorobenzene 4.76
    dimethyl carbonate 6.15
    n-octane 0.08
    formamide 4.46
    cyclopentanone 31.67
    2-pentanone 8.43
    anisole 7.38
    cyclopentyl methyl ether 17.13
    gamma-butyrolactone 25.67
    1-methoxy-2-propanol 38.65
    pyridine 24.93
    3-pentanone 6.29
    furfural 19.33
    n-dodecane 0.03
    diethylene glycol 19.66
    diisopropyl ether 1.45
    tert-amyl alcohol 3.94
    acetylacetone 9.09
    n-hexadecane 0.04
    acetophenone 7.18
    methyl propionate 8.31
    isopentyl acetate 6.0
    trichloroethylene 15.08
    n-nonanol 2.99
    cyclohexanol 5.18
    benzyl alcohol 9.57
    2-ethylhexanol 3.3
    isooctanol 4.3
    dipropyl ether 4.7
    1,2-dichlorobenzene 4.19
    ethyl lactate 4.43
    propylene carbonate 8.04
    n-methylformamide 15.43
    2-pentanol 4.44
    n-pentane 0.26
    1-propoxy-2-propanol 27.05
    1-methoxy-2-propyl acetate 16.14
    2-(2-methoxypropoxy) propanol 11.9
    mesitylene 1.78
    ε-caprolactone 14.03
    p-cymene 1.7
    epichlorohydrin 33.56
    1,1,1-trichloroethane 3.8
    2-aminoethanol 7.68
    morpholine-4-carbaldehyde 61.08
    sulfolane 32.14
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 20.17
    n-hexyl acetate 7.49
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 18.32
    sec-butyl acetate 2.97
    tert-butyl acetate 5.9
    decalin 0.24
    glycerin 7.89
    diglyme 31.56
    acrylic acid 5.11
    isopropyl myristate 1.67
    n-butyric acid 8.15
    acetyl acetate 3.26
    di(2-ethylhexyl) phthalate 3.95
    ethyl propionate 3.85
    nitromethane 8.56
    1,2-diethoxyethane 7.83
    benzonitrile 4.74
    trioctyl phosphate 2.61
    1-bromopropane 3.19
    gamma-valerolactone 54.14
    n-decanol 1.44
    triethyl phosphate 2.7
    4-methyl-2-pentanol 2.8
    propionitrile 3.4
    vinylene carbonate 8.72
    1,1,2-trichlorotrifluoroethane 22.32
    DMS 6.56
    cumene 1.68
    2-octanol 2.41
    2-hexanone 5.84
    octyl acetate 2.89
    limonene 1.94
    1,2-dimethoxyethane 22.7
    ethyl orthosilicate 3.01
    tributyl phosphate 2.07
    diacetone alcohol 10.21
    N,N-dimethylaniline 5.91
    acrylonitrile 4.72
    aniline 8.21
    1,3-propanediol 12.16
    bromobenzene 4.19
    dibromomethane 5.31
    1,1,2,2-tetrachloroethane 12.56
    2-methyl-cyclohexyl acetate 5.0
    tetrabutyl urea 3.45
    diisobutyl methanol 1.75
    2-phenylethanol 11.78
    styrene 2.61
    dioctyl adipate 3.68
    dimethyl sulfate 11.22
    ethyl butyrate 3.99
    methyl lactate 8.98
    butyl lactate 9.27
    diethyl carbonate 2.28
    propanediol butyl ether 15.64
    triethyl orthoformate 4.64
    p-tert-butyltoluene 1.73
    methyl 4-tert-butylbenzoate 11.14
    morpholine 57.78
    tert-butylamine 1.94
    n-dodecanol 0.69
    dimethoxymethane 47.21
    ethylene carbonate 6.59
    cyrene 17.7
    2-ethoxyethyl acetate 13.4
    2-ethylhexyl acetate 4.67
    1,2,4-trichlorobenzene 6.76
    4-methylpyridine 15.66
    dibutyl ether 1.51
    2,6-dimethyl-4-heptanol 1.75
    DEF 12.46
    dimethyl isosorbide 22.91
    tetrachloroethylene 8.66
    eugenol 12.45
    triacetin 7.73
    span 80 11.5
    1,4-butanediol 4.15
    1,1-dichloroethane 4.28
    2-methyl-1-pentanol 4.78
    methyl formate 7.84
    2-methyl-1-butanol 6.61
    n-decane 0.09
    butyronitrile 3.68
    3,7-dimethyl-1-octanol 2.29
    1-chlorooctane 0.75
    1-chlorotetradecane 0.14
    n-nonane 0.08
    undecane 0.05
    tert-butylcyclohexane 0.24
    cyclooctane 0.12
    cyclopentanol 9.56
    tetrahydropyran 19.28
    tert-amyl methyl ether 3.86
    2,5,8-trioxanonane 16.34
    1-hexene 1.28
    2-isopropoxyethanol 11.44
    2,2,2-trifluoroethanol 2.32
    methyl butyrate 4.82

    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