16alpha,22alpha-Bis(acetyloxy)-28-hydroxy-21beta-{[(2Z)-2-methylbut-2-enoyl]oxy}-23-oxoolean-12-en-3beta-yl beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)]-beta-D-glucopyranosiduronic acid

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  • Identifiers

    CAS number
    259748-07-7

    Molecular formula
    C61H92O28

    SMILES
    C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)OC(=O)C)CO)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 66.63%
    Cooling 26.1%
    Sweet 24.2%
    Woody 24.11%
    Spicy 23.38%
    Mint 22.73%
    Milky 20.16%
    Warm 17.86%
    Dry 16.88%
    Balsamic 16.65%

     

    Flavor
    Bitter 76.3%
    Odorless 29.11%
    Bland 26.91%
    Sweet-like 26.17%
    Fatty 23.88%
    Cedarleaf 21.87%
    Ripe apricot 20.05%
    Parsley 19.99%
    Leaves 19.68%
    Naphthalic 19.63%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    0.59 (strong acid)

    Molecular weight
    1273.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    2762°C

    Flash point

    • 151.91 ˚C est.

  • Synonyms

    • Assamsaponin B
    • DTXSID701317352
    • 16alpha,22alpha-Bis(acetyloxy)-28-hydroxy-21beta-{[(2Z)-2-methylbut-2-enoyl]oxy}-23-oxoolean-12-en-3beta-yl beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)]-beta-D-glucopyranosiduronic acid
    • 259748-07-7
    • 259748-07-7

  • Applications

    16alpha,22alpha-Bis(acetyloxy)-28-hydroxy-21beta-{[(2Z)-2-methylbut-2-enoyl]oxy}-23-oxoolean-12-en-3beta-yl beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)]-beta-D-glucopyranosiduronic acid (CAS 259748-07-7) is an oleanane-type triterpene glycoside that is of interest as a natural surfactant and emulsifier; in practical formulations, it may act as a stabilizer, wetting agent, or foaming agent in cosmetics and personal care products as well as in household cleaners; it can serve as an emulsifier and compatibility aid in coatings and inks and as an additive to polymer formulations to improve dispersion and rheology; the compound is often evaluated as a starting material or intermediate for semi-synthetic modifications of complex glycosides in pharmaceutical research; in agricultural chemical formulations, it may function as an adjuvant or spray formulation aid to improve coverage and uptake; overall, its use is typically experimental and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.67
    methanol 24.4
    isopropanol 1.09
    water 0.19
    ethyl acetate 3.11
    n-propanol 1.63
    acetone 8.16
    n-butanol 0.68
    acetonitrile 3.13
    DMF 113.27
    toluene 1.04
    isobutanol 0.63
    1,4-dioxane 13.26
    methyl acetate 5.36
    THF 22.09
    2-butanone 4.28
    n-pentanol 0.7
    sec-butanol 0.64
    n-hexane 0.04
    ethylene glycol 7.93
    NMP 87.03
    cyclohexane 0.07
    DMSO 75.51
    n-butyl acetate 1.01
    n-octanol 0.71
    chloroform 6.4
    n-propyl acetate 1.68
    acetic acid 42.46
    dichloromethane 6.54
    cyclohexanone 5.03
    propylene glycol 6.8
    isopropyl acetate 1.66
    DMAc 72.77
    2-ethoxyethanol 10.99
    isopentanol 0.37
    n-heptane 0.06
    ethyl formate 3.61
    1,2-dichloroethane 2.85
    n-hexanol 0.48
    2-methoxyethanol 26.83
    isobutyl acetate 0.73
    tetrachloromethane 0.62
    n-pentyl acetate 1.75
    transcutol 15.27
    n-heptanol 0.78
    ethylbenzene 0.38
    MIBK 1.18
    2-propoxyethanol 9.66
    tert-butanol 0.8
    MTBE 0.66
    2-butoxyethanol 5.42
    propionic acid 5.71
    o-xylene 0.74
    formic acid 52.48
    diethyl ether 1.2
    m-xylene 0.65
    p-xylene 0.54
    chlorobenzene 1.08
    dimethyl carbonate 15.12
    n-octane 0.04
    formamide 42.41
    cyclopentanone 16.3
    2-pentanone 2.51
    anisole 2.14
    cyclopentyl methyl ether 3.27
    gamma-butyrolactone 28.36
    1-methoxy-2-propanol 14.25
    pyridine 9.22
    3-pentanone 2.7
    furfural 27.6
    n-dodecane 0.02
    diethylene glycol 16.35
    diisopropyl ether 0.22
    tert-amyl alcohol 0.58
    acetylacetone 10.79
    n-hexadecane 0.03
    acetophenone 3.45
    methyl propionate 6.87
    isopentyl acetate 0.69
    trichloroethylene 11.18
    n-nonanol 0.74
    cyclohexanol 0.66
    benzyl alcohol 2.75
    2-ethylhexanol 0.24
    isooctanol 0.47
    dipropyl ether 0.87
    1,2-dichlorobenzene 1.21
    ethyl lactate 3.71
    propylene carbonate 7.88
    n-methylformamide 38.44
    2-pentanol 0.35
    n-pentane 0.04
    1-propoxy-2-propanol 4.92
    1-methoxy-2-propyl acetate 4.82
    2-(2-methoxypropoxy) propanol 4.74
    mesitylene 0.34
    ε-caprolactone 5.51
    p-cymene 0.23
    epichlorohydrin 18.69
    1,1,1-trichloroethane 1.59
    2-aminoethanol 7.14
    morpholine-4-carbaldehyde 70.64
    sulfolane 60.55
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 3.4
    n-hexyl acetate 1.82
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 6.34
    sec-butyl acetate 0.77
    tert-butyl acetate 1.72
    decalin 0.04
    glycerin 22.99
    diglyme 14.46
    acrylic acid 15.32
    isopropyl myristate 0.44
    n-butyric acid 3.51
    acetyl acetate 4.58
    di(2-ethylhexyl) phthalate 1.0
    ethyl propionate 1.83
    nitromethane 73.69
    1,2-diethoxyethane 2.61
    benzonitrile 1.87
    trioctyl phosphate 0.66
    1-bromopropane 0.59
    gamma-valerolactone 44.99
    n-decanol 0.43
    triethyl phosphate 0.9
    4-methyl-2-pentanol 0.21
    propionitrile 1.63
    vinylene carbonate 10.35
    1,1,2-trichlorotrifluoroethane 40.8
    DMS 4.24
    cumene 0.22
    2-octanol 0.43
    2-hexanone 1.47
    octyl acetate 0.9
    limonene 0.28
    1,2-dimethoxyethane 12.67
    ethyl orthosilicate 0.74
    tributyl phosphate 0.59
    diacetone alcohol 4.58
    N,N-dimethylaniline 2.03
    acrylonitrile 5.33
    aniline 1.98
    1,3-propanediol 5.23
    bromobenzene 1.01
    dibromomethane 2.19
    1,1,2,2-tetrachloroethane 7.61
    2-methyl-cyclohexyl acetate 0.92
    tetrabutyl urea 1.33
    diisobutyl methanol 0.16
    2-phenylethanol 1.73
    styrene 0.5
    dioctyl adipate 1.25
    dimethyl sulfate 36.34
    ethyl butyrate 1.11
    methyl lactate 15.38
    butyl lactate 2.72
    diethyl carbonate 0.87
    propanediol butyl ether 7.43
    triethyl orthoformate 1.34
    p-tert-butyltoluene 0.26
    methyl 4-tert-butylbenzoate 4.14
    morpholine 13.92
    tert-butylamine 0.22
    n-dodecanol 0.26
    dimethoxymethane 36.84
    ethylene carbonate 5.6
    cyrene 14.39
    2-ethoxyethyl acetate 5.12
    2-ethylhexyl acetate 0.54
    1,2,4-trichlorobenzene 2.18
    4-methylpyridine 4.31
    dibutyl ether 0.47
    2,6-dimethyl-4-heptanol 0.16
    DEF 7.14
    dimethyl isosorbide 9.81
    tetrachloroethylene 5.09
    eugenol 4.35
    triacetin 5.96
    span 80 4.78
    1,4-butanediol 2.89
    1,1-dichloroethane 1.55
    2-methyl-1-pentanol 0.37
    methyl formate 37.16
    2-methyl-1-butanol 0.42
    n-decane 0.06
    butyronitrile 0.78
    3,7-dimethyl-1-octanol 0.35
    1-chlorooctane 0.23
    1-chlorotetradecane 0.07
    n-nonane 0.05
    undecane 0.03
    tert-butylcyclohexane 0.02
    cyclooctane 0.04
    cyclopentanol 1.68
    tetrahydropyran 2.72
    tert-amyl methyl ether 0.68
    2,5,8-trioxanonane 9.38
    1-hexene 0.13
    2-isopropoxyethanol 4.41
    2,2,2-trifluoroethanol 17.09
    methyl butyrate 2.29

    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