3beta,16alpha,21beta,23,28-Pentahydroxyolean-12-en-22alpha-yl (2Z)-2-methylbut-2-enoate

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  • Identifiers

    CAS number
    200492-44-0

    Molecular formula
    C35H56O7

    SMILES
    C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)O)CO)(C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 67.5%
    Balsamic 39.86%
    Sweet 38.05%
    Amber 36.89%
    Mint 35.01%
    Spicy 33.19%
    Cedar 32.73%
    Herbal 32.57%
    Dry 32.57%
    Camphoreous 32.42%

     

    Flavor
    Bitter 64.51%
    Woody 40.94%
    Pine 32.44%
    Herbal 30.63%
    Camphor 29.59%
    Balsam 29.1%
    Sweet 27.06%
    Fir 22.27%
    Cedarleaf 22.15%
    Patchouli 21.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    5.74 (weak acid)

    Molecular weight
    588.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    220°C

    Flash point

    • 282.2 ˚C est.

  • Synonyms

    • DTXSID801124954
    • 3beta,16alpha,21beta,23,28-Pentahydroxyolean-12-en-22alpha-yl (2Z)-2-methylbut-2-enoate
    • 200492-44-0
    • Olean-12-ene-3,16,21,22,23,28-hexol, 22-(2-methyl-2-butenoate), [3I(2),4I+/-,16I+/-,21I(2),22I+/-(Z)]-
    • 200492-44-0

  • Applications

    3beta,16alpha,21beta,23,28-Pentahydroxyolean-12-en-22alpha-yl (2Z)-2-methylbut-2-enoate (CAS 200492-44-0) is primarily used as a synthetic intermediate for the preparation of complex triterpenoid derivatives; it serves as a building block for pharmaceutical and cosmetic research; it is considered for fragrance chemistry as a precursor to scent-related components; it can function as a starting material in polymer and materials science research; and may be evaluated in exploratory studies for agrochemical lead development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.27
    methanol 39.06
    isopropanol 8.83
    water 0.02
    ethyl acetate 10.59
    n-propanol 19.49
    acetone 13.24
    n-butanol 10.82
    acetonitrile 2.58
    DMF 118.19
    toluene 6.48
    isobutanol 8.13
    1,4-dioxane 56.58
    methyl acetate 10.1
    THF 137.43
    2-butanone 15.65
    n-pentanol 8.06
    sec-butanol 6.53
    n-hexane 0.29
    ethylene glycol 4.19
    NMP 108.52
    cyclohexane 0.44
    DMSO 58.75
    n-butyl acetate 6.38
    n-octanol 3.57
    chloroform 27.17
    n-propyl acetate 5.09
    acetic acid 30.88
    dichloromethane 18.26
    cyclohexanone 26.49
    propylene glycol 11.03
    isopropyl acetate 7.81
    DMAc 85.67
    2-ethoxyethanol 36.21
    isopentanol 5.86
    n-heptane 0.25
    ethyl formate 7.87
    1,2-dichloroethane 9.5
    n-hexanol 7.92
    2-methoxyethanol 84.37
    isobutyl acetate 3.41
    tetrachloromethane 3.05
    n-pentyl acetate 9.17
    transcutol 49.58
    n-heptanol 6.27
    ethylbenzene 2.52
    MIBK 6.86
    2-propoxyethanol 57.51
    tert-butanol 5.84
    MTBE 5.94
    2-butoxyethanol 29.39
    propionic acid 13.79
    o-xylene 3.42
    formic acid 16.76
    diethyl ether 9.18
    m-xylene 3.78
    p-xylene 2.26
    chlorobenzene 5.7
    dimethyl carbonate 17.78
    n-octane 0.11
    formamide 17.93
    cyclopentanone 54.12
    2-pentanone 13.36
    anisole 8.62
    cyclopentyl methyl ether 26.1
    gamma-butyrolactone 54.95
    1-methoxy-2-propanol 65.05
    pyridine 32.43
    3-pentanone 9.72
    furfural 39.22
    n-dodecane 0.05
    diethylene glycol 33.1
    diisopropyl ether 1.64
    tert-amyl alcohol 5.37
    acetylacetone 18.38
    n-hexadecane 0.07
    acetophenone 9.03
    methyl propionate 16.76
    isopentyl acetate 5.9
    trichloroethylene 27.84
    n-nonanol 3.84
    cyclohexanol 6.81
    benzyl alcohol 11.71
    2-ethylhexanol 2.85
    isooctanol 4.14
    dipropyl ether 4.94
    1,2-dichlorobenzene 5.11
    ethyl lactate 7.2
    propylene carbonate 17.35
    n-methylformamide 41.05
    2-pentanol 4.45
    n-pentane 0.35
    1-propoxy-2-propanol 28.01
    1-methoxy-2-propyl acetate 20.81
    2-(2-methoxypropoxy) propanol 15.66
    mesitylene 1.75
    ε-caprolactone 27.79
    p-cymene 1.4
    epichlorohydrin 60.27
    1,1,1-trichloroethane 6.03
    2-aminoethanol 16.63
    morpholine-4-carbaldehyde 124.54
    sulfolane 76.48
    2,2,4-trimethylpentane 0.21
    2-methyltetrahydrofuran 30.84
    n-hexyl acetate 9.33
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 23.94
    sec-butyl acetate 3.55
    tert-butyl acetate 8.53
    decalin 0.26
    glycerin 23.19
    diglyme 44.5
    acrylic acid 17.04
    isopropyl myristate 1.98
    n-butyric acid 18.85
    acetyl acetate 7.82
    di(2-ethylhexyl) phthalate 4.21
    ethyl propionate 5.48
    nitromethane 31.85
    1,2-diethoxyethane 9.99
    benzonitrile 4.92
    trioctyl phosphate 3.05
    1-bromopropane 4.19
    gamma-valerolactone 111.23
    n-decanol 1.88
    triethyl phosphate 3.32
    4-methyl-2-pentanol 2.63
    propionitrile 3.96
    vinylene carbonate 18.81
    1,1,2-trichlorotrifluoroethane 58.46
    DMS 10.3
    cumene 1.47
    2-octanol 2.53
    2-hexanone 6.44
    octyl acetate 3.72
    limonene 2.01
    1,2-dimethoxyethane 37.93
    ethyl orthosilicate 3.33
    tributyl phosphate 2.51
    diacetone alcohol 16.04
    N,N-dimethylaniline 7.12
    acrylonitrile 7.05
    aniline 10.83
    1,3-propanediol 25.12
    bromobenzene 5.08
    dibromomethane 9.95
    1,1,2,2-tetrachloroethane 22.06
    2-methyl-cyclohexyl acetate 5.27
    tetrabutyl urea 4.31
    diisobutyl methanol 1.44
    2-phenylethanol 11.33
    styrene 2.8
    dioctyl adipate 4.38
    dimethyl sulfate 30.94
    ethyl butyrate 4.71
    methyl lactate 23.32
    butyl lactate 11.96
    diethyl carbonate 2.78
    propanediol butyl ether 23.06
    triethyl orthoformate 5.24
    p-tert-butyltoluene 1.59
    methyl 4-tert-butylbenzoate 14.13
    morpholine 86.54
    tert-butylamine 1.97
    n-dodecanol 0.96
    dimethoxymethane 89.78
    ethylene carbonate 14.0
    cyrene 26.85
    2-ethoxyethyl acetate 19.12
    2-ethylhexyl acetate 4.41
    1,2,4-trichlorobenzene 8.26
    4-methylpyridine 18.79
    dibutyl ether 1.93
    2,6-dimethyl-4-heptanol 1.44
    DEF 23.33
    dimethyl isosorbide 28.89
    tetrachloroethylene 16.2
    eugenol 14.59
    triacetin 12.2
    span 80 16.65
    1,4-butanediol 7.32
    1,1-dichloroethane 6.48
    2-methyl-1-pentanol 4.6
    methyl formate 25.15
    2-methyl-1-butanol 6.31
    n-decane 0.15
    butyronitrile 3.65
    3,7-dimethyl-1-octanol 2.51
    1-chlorooctane 1.02
    1-chlorotetradecane 0.23
    n-nonane 0.13
    undecane 0.09
    tert-butylcyclohexane 0.23
    cyclooctane 0.22
    cyclopentanol 14.1
    tetrahydropyran 27.05
    tert-amyl methyl ether 5.27
    2,5,8-trioxanonane 23.62
    1-hexene 1.21
    2-isopropoxyethanol 16.46
    2,2,2-trifluoroethanol 9.76
    methyl butyrate 7.05

    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