(3I(2),4I+/-,16I+/-,21I(2),22I+/-)-22-(Acetyloxy)-16,23,28-trihydroxy-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
    259748-69-1

    Molecular formula
    C59H92O27

    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)CO)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)CO)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 63.62%
    Sweet 31.25%
    Woody 28.23%
    Cooling 27.26%
    Spicy 24.61%
    Mint 24.17%
    Milky 20.26%
    Balsamic 19.51%
    Warm 19.46%
    Vanilla 18.59%

     

    Flavor
    Bitter 69.07%
    Odorless 31.93%
    Sweet-like 27.56%
    Fatty 27.52%
    Bland 26.93%
    Sweet 22.04%
    Cedarleaf 21.59%
    Patchouli 19.93%
    Naphthalic 19.87%
    Ripe apricot 19.86%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.2

    pKa est.
    0.89 (strong acid)

    Molecular weight
    1233.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3440°C

    Flash point

    • 178.45 ˚C est.

  • Synonyms

    • SCHEMBL29934858
    • DTXSID701098099
    • (3I(2),4I+/-,16I+/-,21I(2),22I+/-)-22-(Acetyloxy)-16,23,28-trihydroxy-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
    • 259748-69-1
    • 259748-69-1

  • Applications

    Chemical name: (3I(2),4I+/-,16I+/-,21I(2),22I+/-)-22-(Acetyloxy)-16,23,28-trihydroxy-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: 259748-69-1 is a complex triterpenoid glycoside primarily of interest as a synthetic intermediate and analytical standard for research and development. It may be used as a specialized glycoside surfactant or emulsifier in cosmetics and household cleaning products; it is often evaluated as an intermediate for natural-product–based pharmaceuticals and as a scaffold for glycosylation in drug discovery; in industrial manufacturing it can serve as a coupling partner or surfactant precursor for polymer processing; and in coatings or materials formulations it may be explored as an additive to modulate surface activity.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.83
    methanol 19.42
    isopropanol 0.63
    water 0.16
    ethyl acetate 1.48
    n-propanol 0.97
    acetone 4.36
    n-butanol 0.42
    acetonitrile 1.65
    DMF 64.68
    toluene 0.55
    isobutanol 0.38
    1,4-dioxane 8.09
    methyl acetate 2.55
    THF 12.45
    2-butanone 2.3
    n-pentanol 0.42
    sec-butanol 0.38
    n-hexane 0.02
    ethylene glycol 5.72
    NMP 45.52
    cyclohexane 0.05
    DMSO 49.69
    n-butyl acetate 0.55
    n-octanol 0.49
    chloroform 2.89
    n-propyl acetate 0.83
    acetic acid 22.34
    dichloromethane 2.99
    cyclohexanone 2.73
    propylene glycol 4.42
    isopropyl acetate 0.82
    DMAc 41.37
    2-ethoxyethanol 6.86
    isopentanol 0.23
    n-heptane 0.04
    ethyl formate 1.93
    1,2-dichloroethane 1.43
    n-hexanol 0.3
    2-methoxyethanol 17.2
    isobutyl acetate 0.39
    tetrachloromethane 0.31
    n-pentyl acetate 1.13
    transcutol 10.35
    n-heptanol 0.54
    ethylbenzene 0.21
    MIBK 0.68
    2-propoxyethanol 6.03
    tert-butanol 0.44
    MTBE 0.37
    2-butoxyethanol 3.85
    propionic acid 2.81
    o-xylene 0.4
    formic acid 36.66
    diethyl ether 0.67
    m-xylene 0.36
    p-xylene 0.28
    chlorobenzene 0.52
    dimethyl carbonate 7.57
    n-octane 0.03
    formamide 28.12
    cyclopentanone 8.18
    2-pentanone 1.37
    anisole 1.14
    cyclopentyl methyl ether 1.73
    gamma-butyrolactone 13.1
    1-methoxy-2-propanol 8.49
    pyridine 4.84
    3-pentanone 1.42
    furfural 15.39
    n-dodecane 0.02
    diethylene glycol 11.08
    diisopropyl ether 0.13
    tert-amyl alcohol 0.33
    acetylacetone 5.73
    n-hexadecane 0.02
    acetophenone 1.93
    methyl propionate 3.34
    isopentyl acetate 0.4
    trichloroethylene 5.0
    n-nonanol 0.5
    cyclohexanol 0.39
    benzyl alcohol 1.49
    2-ethylhexanol 0.15
    isooctanol 0.33
    dipropyl ether 0.53
    1,2-dichlorobenzene 0.59
    ethyl lactate 1.97
    propylene carbonate 3.61
    n-methylformamide 21.26
    2-pentanol 0.2
    n-pentane 0.03
    1-propoxy-2-propanol 3.03
    1-methoxy-2-propyl acetate 2.81
    2-(2-methoxypropoxy) propanol 3.27
    mesitylene 0.19
    ε-caprolactone 2.79
    p-cymene 0.14
    epichlorohydrin 9.64
    1,1,1-trichloroethane 0.65
    2-aminoethanol 4.73
    morpholine-4-carbaldehyde 42.4
    sulfolane 32.67
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.73
    n-hexyl acetate 1.12
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.51
    sec-butyl acetate 0.38
    tert-butyl acetate 0.91
    decalin 0.02
    glycerin 16.11
    diglyme 10.2
    acrylic acid 7.71
    isopropyl myristate 0.26
    n-butyric acid 1.78
    acetyl acetate 2.19
    di(2-ethylhexyl) phthalate 0.65
    ethyl propionate 0.89
    nitromethane 39.99
    1,2-diethoxyethane 1.67
    benzonitrile 0.98
    trioctyl phosphate 0.42
    1-bromopropane 0.29
    gamma-valerolactone 25.42
    n-decanol 0.28
    triethyl phosphate 0.49
    4-methyl-2-pentanol 0.13
    propionitrile 0.8
    vinylene carbonate 4.95
    1,1,2-trichlorotrifluoroethane 23.56
    DMS 2.32
    cumene 0.12
    2-octanol 0.3
    2-hexanone 0.81
    octyl acetate 0.55
    limonene 0.17
    1,2-dimethoxyethane 8.19
    ethyl orthosilicate 0.41
    tributyl phosphate 0.34
    diacetone alcohol 2.66
    N,N-dimethylaniline 1.15
    acrylonitrile 2.64
    aniline 1.05
    1,3-propanediol 3.32
    bromobenzene 0.48
    dibromomethane 1.01
    1,1,2,2-tetrachloroethane 3.5
    2-methyl-cyclohexyl acetate 0.53
    tetrabutyl urea 0.83
    diisobutyl methanol 0.1
    2-phenylethanol 1.07
    styrene 0.25
    dioctyl adipate 0.76
    dimethyl sulfate 18.77
    ethyl butyrate 0.61
    methyl lactate 8.26
    butyl lactate 1.7
    diethyl carbonate 0.46
    propanediol butyl ether 5.1
    triethyl orthoformate 0.75
    p-tert-butyltoluene 0.16
    methyl 4-tert-butylbenzoate 2.69
    morpholine 8.05
    tert-butylamine 0.12
    n-dodecanol 0.16
    dimethoxymethane 22.26
    ethylene carbonate 2.6
    cyrene 9.24
    2-ethoxyethyl acetate 3.25
    2-ethylhexyl acetate 0.31
    1,2,4-trichlorobenzene 1.01
    4-methylpyridine 2.21
    dibutyl ether 0.3
    2,6-dimethyl-4-heptanol 0.1
    DEF 3.84
    dimethyl isosorbide 6.3
    tetrachloroethylene 2.57
    eugenol 2.98
    triacetin 3.46
    span 80 3.17
    1,4-butanediol 1.84
    1,1-dichloroethane 0.66
    2-methyl-1-pentanol 0.22
    methyl formate 20.97
    2-methyl-1-butanol 0.25
    n-decane 0.04
    butyronitrile 0.42
    3,7-dimethyl-1-octanol 0.23
    1-chlorooctane 0.15
    1-chlorotetradecane 0.04
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 0.9
    tetrahydropyran 1.5
    tert-amyl methyl ether 0.39
    2,5,8-trioxanonane 6.59
    1-hexene 0.08
    2-isopropoxyethanol 2.71
    2,2,2-trifluoroethanol 8.82
    methyl butyrate 1.13

    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