3beta,16alpha,21beta,22alpha,28-Pentahydroxyolean-12-en-24-al

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  • Identifiers

    CAS number
    25122-87-6

    Molecular formula
    C30H48O6

    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)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 65.85%
    Spicy 38.26%
    Sweet 37.87%
    Balsamic 37.32%
    Camphoreous 34.7%
    Amber 33.93%
    Mint 33.09%
    Cooling 31.24%
    Herbal 30.72%
    Odorless 30.56%

     

    Flavor
    Bitter 60.29%
    Woody 44.65%
    Pine 38.0%
    Herbal 37.87%
    Camphor 36.13%
    Balsam 34.84%
    Sweet 33.89%
    Minty 28.7%
    Spicy 28.36%
    Earthy 25.48%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    5.4 (weak acid)

    Molecular weight
    504.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    276°C

    Flash point

    • 289.0 ˚C est.

  • Synonyms

    • DTXSID601175563
    • 3beta,16alpha,21beta,22alpha,28-Pentahydroxyolean-12-en-24-al
    • 25122-87-6
    • (3I(2),4I(2),16I+/-,21I(2),22I+/-)-3,16,21,22,28-Pentahydroxyolean-12-en-23-al
    • 25122-87-6

  • Applications

    3beta,16alpha,21beta,22alpha,28-Pentahydroxyolean-12-en-24-al (CAS 25122-87-6) is commonly used as an intermediate in the synthesis of more complex triterpenoid compounds; it is investigated in pharmaceutical research as a scaffold for semi-synthetic derivatives; it has potential as a cosmetic ingredient or cosmetic intermediate in personal care formulations; it is evaluated in agrochemical research as a lead structure for pesticide or herbicide analogs; and it may serve as a building block for functionalized polymers or coatings in materials science.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.01
    methanol 20.12
    isopropanol 1.87
    water 0.01
    ethyl acetate 1.63
    n-propanol 4.17
    acetone 3.97
    n-butanol 2.01
    acetonitrile 0.87
    DMF 39.66
    toluene 0.99
    isobutanol 1.47
    1,4-dioxane 14.84
    methyl acetate 1.84
    THF 35.06
    2-butanone 3.02
    n-pentanol 1.5
    sec-butanol 0.82
    n-hexane 0.05
    ethylene glycol 1.97
    NMP 21.73
    cyclohexane 0.06
    DMSO 23.79
    n-butyl acetate 1.34
    n-octanol 0.83
    chloroform 4.12
    n-propyl acetate 1.07
    acetic acid 6.77
    dichloromethane 2.77
    cyclohexanone 5.13
    propylene glycol 3.29
    isopropyl acetate 1.23
    DMAc 18.57
    2-ethoxyethanol 10.89
    isopentanol 1.07
    n-heptane 0.05
    ethyl formate 1.89
    1,2-dichloroethane 1.61
    n-hexanol 1.6
    2-methoxyethanol 28.94
    isobutyl acetate 0.78
    tetrachloromethane 0.49
    n-pentyl acetate 2.3
    transcutol 13.1
    n-heptanol 1.7
    ethylbenzene 0.47
    MIBK 1.49
    2-propoxyethanol 17.62
    tert-butanol 1.03
    MTBE 0.77
    2-butoxyethanol 9.77
    propionic acid 2.38
    o-xylene 0.55
    formic acid 6.82
    diethyl ether 1.43
    m-xylene 0.68
    p-xylene 0.48
    chlorobenzene 0.97
    dimethyl carbonate 3.17
    n-octane 0.02
    formamide 7.41
    cyclopentanone 12.48
    2-pentanone 2.29
    anisole 1.99
    cyclopentyl methyl ether 3.79
    gamma-butyrolactone 11.77
    1-methoxy-2-propanol 16.63
    pyridine 7.78
    3-pentanone 1.6
    furfural 11.1
    n-dodecane 0.01
    diethylene glycol 13.7
    diisopropyl ether 0.26
    tert-amyl alcohol 0.66
    acetylacetone 4.37
    n-hexadecane 0.01
    acetophenone 2.29
    methyl propionate 2.76
    isopentyl acetate 1.3
    trichloroethylene 4.71
    n-nonanol 0.9
    cyclohexanol 0.9
    benzyl alcohol 3.04
    2-ethylhexanol 0.59
    isooctanol 1.16
    dipropyl ether 0.99
    1,2-dichlorobenzene 0.89
    ethyl lactate 1.7
    propylene carbonate 3.36
    n-methylformamide 13.33
    2-pentanol 0.59
    n-pentane 0.05
    1-propoxy-2-propanol 7.53
    1-methoxy-2-propyl acetate 5.03
    2-(2-methoxypropoxy) propanol 4.7
    mesitylene 0.35
    ε-caprolactone 4.82
    p-cymene 0.34
    epichlorohydrin 13.7
    1,1,1-trichloroethane 0.81
    2-aminoethanol 6.41
    morpholine-4-carbaldehyde 33.14
    sulfolane 17.98
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 4.34
    n-hexyl acetate 2.13
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 7.75
    sec-butyl acetate 0.64
    tert-butyl acetate 1.58
    decalin 0.04
    glycerin 7.87
    diglyme 15.66
    acrylic acid 3.42
    isopropyl myristate 0.41
    n-butyric acid 2.87
    acetyl acetate 1.45
    di(2-ethylhexyl) phthalate 1.27
    ethyl propionate 1.03
    nitromethane 9.44
    1,2-diethoxyethane 2.4
    benzonitrile 1.44
    trioctyl phosphate 0.77
    1-bromopropane 0.59
    gamma-valerolactone 30.08
    n-decanol 0.41
    triethyl phosphate 0.78
    4-methyl-2-pentanol 0.48
    propionitrile 0.96
    vinylene carbonate 4.28
    1,1,2-trichlorotrifluoroethane 14.49
    DMS 2.32
    cumene 0.32
    2-octanol 0.56
    2-hexanone 1.46
    octyl acetate 0.76
    limonene 0.4
    1,2-dimethoxyethane 12.05
    ethyl orthosilicate 0.79
    tributyl phosphate 0.6
    diacetone alcohol 3.7
    N,N-dimethylaniline 1.57
    acrylonitrile 2.02
    aniline 1.9
    1,3-propanediol 7.93
    bromobenzene 0.76
    dibromomethane 1.39
    1,1,2,2-tetrachloroethane 3.37
    2-methyl-cyclohexyl acetate 1.28
    tetrabutyl urea 1.05
    diisobutyl methanol 0.35
    2-phenylethanol 3.22
    styrene 0.5
    dioctyl adipate 1.06
    dimethyl sulfate 5.97
    ethyl butyrate 0.98
    methyl lactate 4.71
    butyl lactate 3.31
    diethyl carbonate 0.63
    propanediol butyl ether 8.1
    triethyl orthoformate 1.17
    p-tert-butyltoluene 0.36
    methyl 4-tert-butylbenzoate 3.92
    morpholine 20.03
    tert-butylamine 0.3
    n-dodecanol 0.19
    dimethoxymethane 24.6
    ethylene carbonate 2.84
    cyrene 8.16
    2-ethoxyethyl acetate 5.36
    2-ethylhexyl acetate 0.94
    1,2,4-trichlorobenzene 1.47
    4-methylpyridine 3.71
    dibutyl ether 0.38
    2,6-dimethyl-4-heptanol 0.35
    DEF 3.72
    dimethyl isosorbide 9.27
    tetrachloroethylene 3.01
    eugenol 4.94
    triacetin 3.04
    span 80 4.38
    1,4-butanediol 2.35
    1,1-dichloroethane 0.88
    2-methyl-1-pentanol 0.85
    methyl formate 8.17
    2-methyl-1-butanol 0.97
    n-decane 0.03
    butyronitrile 0.87
    3,7-dimethyl-1-octanol 0.55
    1-chlorooctane 0.19
    1-chlorotetradecane 0.04
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.04
    cyclooctane 0.03
    cyclopentanol 2.07
    tetrahydropyran 3.91
    tert-amyl methyl ether 0.63
    2,5,8-trioxanonane 7.74
    1-hexene 0.22
    2-isopropoxyethanol 4.44
    2,2,2-trifluoroethanol 2.29
    methyl butyrate 1.39

    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