(3I(2),16I+/-,21I(2),22I+/-)-28-(Acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-I(2)-D-galactopyranosyl-(1a2)-O-[O-I(2)-D-xylopyranosyl-(1a2)-I+/--L-arabinopyranosyl-(1a3)]-I(2)-D-glucopyranosiduronic acid

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  • Identifiers

    CAS number
    259748-74-8

    Molecular formula
    C59H92O26

    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](C5(C)C)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)O)COC(=O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 59.93%
    Sweet 32.26%
    Woody 31.8%
    Spicy 27.96%
    Cooling 27.2%
    Mint 24.97%
    Balsamic 21.23%
    Warm 20.75%
    Dry 19.56%
    Milky 19.38%

     

    Flavor
    Bitter 69.7%
    Odorless 29.76%
    Sweet-like 26.81%
    Bland 26.56%
    Fatty 25.95%
    Cedarleaf 21.87%
    Sweet 20.48%
    Ripe apricot 20.09%
    Patchouli 20.08%
    Fir 20.03%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    1.16 (strong acid)

    Molecular weight
    1217.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3113°C

    Flash point

    • 171.26 ˚C est.

  • Synonyms

    • DTXSID101098146
    • (3I(2),16I+/-,21I(2),22I+/-)-28-(Acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-I(2)-D-galactopyranosyl-(1a2)-O-[O-I(2)-D-xylopyranosyl-(1a2)-I+/--L-arabinopyranosyl-(1a3)]-I(2)-D-glucopyranosiduronic acid
    • 259748-74-8
    • 259748-74-8

  • Applications

    Chemical name: (3I(2),16I+/-,21I(2),22I+/-)-28-(Acetyloxy)-16,22-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-I(2)-D-galactopyranosyl-(1a2)-O-[O-I(2)-D-xylopyranosyl-(1a2)-I+/--L-arabinopyranosyl-(1a3)]-I(2)-D-glucopyranosiduronic acid; CAS number: 259748-74-8. As an oleanane-type triterpenoid glycoside with multiple sugar attachments, the compound is commonly evaluated and used as a natural surfactant/emulsifier and foam-building agent in formulations, particularly in cosmetics and personal care products (cleansers, soaps, conditioning formulations), in household cleaning products (detergents and surface cleaners), and in industrial manufacturing as a stabilizer, wetting agent, or emulsifier in emulsions and coatings. It is also explored as an additive in coatings and inks to improve wetting and dispersion and as an adjuvant in agricultural formulations; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.33
    methanol 23.77
    isopropanol 0.84
    water 0.14
    ethyl acetate 2.05
    n-propanol 1.27
    acetone 5.76
    n-butanol 0.52
    acetonitrile 2.09
    DMF 85.52
    toluene 0.69
    isobutanol 0.5
    1,4-dioxane 10.15
    methyl acetate 3.51
    THF 17.14
    2-butanone 2.93
    n-pentanol 0.51
    sec-butanol 0.48
    n-hexane 0.03
    ethylene glycol 6.57
    NMP 57.63
    cyclohexane 0.05
    DMSO 63.16
    n-butyl acetate 0.75
    n-octanol 0.6
    chloroform 4.11
    n-propyl acetate 1.11
    acetic acid 30.71
    dichloromethane 4.1
    cyclohexanone 3.43
    propylene glycol 5.47
    isopropyl acetate 1.13
    DMAc 53.37
    2-ethoxyethanol 8.65
    isopentanol 0.29
    n-heptane 0.04
    ethyl formate 2.53
    1,2-dichloroethane 1.89
    n-hexanol 0.37
    2-methoxyethanol 22.23
    isobutyl acetate 0.52
    tetrachloromethane 0.43
    n-pentyl acetate 1.47
    transcutol 14.33
    n-heptanol 0.66
    ethylbenzene 0.25
    MIBK 0.91
    2-propoxyethanol 7.99
    tert-butanol 0.61
    MTBE 0.5
    2-butoxyethanol 4.84
    propionic acid 3.76
    o-xylene 0.5
    formic acid 43.99
    diethyl ether 0.88
    m-xylene 0.45
    p-xylene 0.33
    chlorobenzene 0.7
    dimethyl carbonate 10.08
    n-octane 0.03
    formamide 33.79
    cyclopentanone 10.93
    2-pentanone 1.75
    anisole 1.48
    cyclopentyl methyl ether 2.29
    gamma-butyrolactone 18.22
    1-methoxy-2-propanol 11.13
    pyridine 6.04
    3-pentanone 1.84
    furfural 19.65
    n-dodecane 0.02
    diethylene glycol 13.83
    diisopropyl ether 0.17
    tert-amyl alcohol 0.44
    acetylacetone 8.05
    n-hexadecane 0.02
    acetophenone 2.43
    methyl propionate 4.55
    isopentyl acetate 0.56
    trichloroethylene 7.07
    n-nonanol 0.62
    cyclohexanol 0.47
    benzyl alcohol 1.87
    2-ethylhexanol 0.19
    isooctanol 0.41
    dipropyl ether 0.67
    1,2-dichlorobenzene 0.8
    ethyl lactate 2.52
    propylene carbonate 5.13
    n-methylformamide 27.82
    2-pentanol 0.25
    n-pentane 0.03
    1-propoxy-2-propanol 3.99
    1-methoxy-2-propyl acetate 3.82
    2-(2-methoxypropoxy) propanol 4.23
    mesitylene 0.25
    ε-caprolactone 3.69
    p-cymene 0.17
    epichlorohydrin 13.23
    1,1,1-trichloroethane 0.98
    2-aminoethanol 5.79
    morpholine-4-carbaldehyde 53.35
    sulfolane 43.18
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.35
    n-hexyl acetate 1.47
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 5.83
    sec-butyl acetate 0.52
    tert-butyl acetate 1.27
    decalin 0.02
    glycerin 19.1
    diglyme 13.09
    acrylic acid 10.31
    isopropyl myristate 0.35
    n-butyric acid 2.33
    acetyl acetate 3.1
    di(2-ethylhexyl) phthalate 0.84
    ethyl propionate 1.17
    nitromethane 54.62
    1,2-diethoxyethane 2.17
    benzonitrile 1.24
    trioctyl phosphate 0.54
    1-bromopropane 0.39
    gamma-valerolactone 32.61
    n-decanol 0.35
    triethyl phosphate 0.65
    4-methyl-2-pentanol 0.17
    propionitrile 1.06
    vinylene carbonate 6.97
    1,1,2-trichlorotrifluoroethane 30.77
    DMS 3.09
    cumene 0.15
    2-octanol 0.36
    2-hexanone 1.03
    octyl acetate 0.72
    limonene 0.22
    1,2-dimethoxyethane 10.43
    ethyl orthosilicate 0.54
    tributyl phosphate 0.45
    diacetone alcohol 3.54
    N,N-dimethylaniline 1.46
    acrylonitrile 3.47
    aniline 1.32
    1,3-propanediol 4.03
    bromobenzene 0.65
    dibromomethane 1.41
    1,1,2,2-tetrachloroethane 4.88
    2-methyl-cyclohexyl acetate 0.7
    tetrabutyl urea 1.05
    diisobutyl methanol 0.13
    2-phenylethanol 1.37
    styrene 0.31
    dioctyl adipate 1.01
    dimethyl sulfate 24.93
    ethyl butyrate 0.81
    methyl lactate 10.76
    butyl lactate 2.18
    diethyl carbonate 0.61
    propanediol butyl ether 6.44
    triethyl orthoformate 0.99
    p-tert-butyltoluene 0.2
    methyl 4-tert-butylbenzoate 3.5
    morpholine 10.4
    tert-butylamine 0.17
    n-dodecanol 0.21
    dimethoxymethane 30.37
    ethylene carbonate 3.6
    cyrene 11.48
    2-ethoxyethyl acetate 4.29
    2-ethylhexyl acetate 0.42
    1,2,4-trichlorobenzene 1.39
    4-methylpyridine 2.84
    dibutyl ether 0.37
    2,6-dimethyl-4-heptanol 0.13
    DEF 4.9
    dimethyl isosorbide 8.43
    tetrachloroethylene 3.39
    eugenol 3.74
    triacetin 4.67
    span 80 4.12
    1,4-butanediol 2.12
    1,1-dichloroethane 0.96
    2-methyl-1-pentanol 0.27
    methyl formate 27.73
    2-methyl-1-butanol 0.31
    n-decane 0.04
    butyronitrile 0.53
    3,7-dimethyl-1-octanol 0.29
    1-chlorooctane 0.18
    1-chlorotetradecane 0.06
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.02
    cyclooctane 0.03
    cyclopentanol 1.15
    tetrahydropyran 1.94
    tert-amyl methyl ether 0.51
    2,5,8-trioxanonane 8.49
    1-hexene 0.09
    2-isopropoxyethanol 3.41
    2,2,2-trifluoroethanol 11.6
    methyl butyrate 1.49

    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