3-O-(Beta-D-Xylopyranosyl(1->3)-Beta-D-Glucopyranosiduronic Acid)Oleanolic Acid

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  • Identifiers

    CAS number
    96990-18-0

    Molecular formula
    C41H64O13

    SMILES
    C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(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)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 52.64%
    Odorless 41.34%
    Spicy 39.99%
    Balsamic 34.58%
    Amber 34.1%
    Dry 32.51%
    Cedar 28.16%
    Cooling 25.56%
    Sweet 25.14%
    Warm 24.57%

     

    Flavor
    Bitter 58.09%
    Odorless 26.6%
    Sweet-like 24.19%
    Bland 22.96%
    Pine 22.69%
    Cedarleaf 22.41%
    Fatty 22.03%
    Woody 21.97%
    Patchouli 21.75%
    Ripe apricot 21.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    2.35 (strong acid)

    Molecular weight
    764.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    442°C

    Flash point

    • 274.61 ˚C est.

  • Synonyms

    • (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
    • (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,5-dihydroxy-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
    • RefChem:1068362
    • 3-O-(Beta-D-Xylopyranosyl(1->3)-Beta-D-Glucopyranosiduronic Acid)Oleanolic Acid
    • Momordin Ic
    • 96990-18-0
    • Momordin 1c
    • Momordin-Ic
    • CHEMBL470172
    • Scoparianoside B
    • MFCD11042256
    • (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3,5-dihydroxy-4-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
    • Momordin?Ic
    • Momordin Ic (Standard)
    • SCHEMBL16556181
    • HY-N0330R
    • DTXSID00914234
    • CHEBI:183931
    • HY-N0330
    • BDBM50591762
    • s9159
    • AKOS015897153
    • CCG-270448
    • EBC-519360
    • OM08142
    • (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
    • 195971-47-2
    • AC-34122
    • CS-0008892
    • 990M180
    • 3-O-beta-D-xylopyranosyl (1->3)-beta-D-glucuronopyranosyl oleanolic acid
    • (3b)-17-Carboxy-28-norolean-12-en-3-yl 3'-O-(b-D-xylopyranosyl)-b-D-glucuronide
    • 28-Hydroxy-28-oxoolean-12-en-3-yl 3-O-pentopyranosylhexopyranosiduronic acid
    • (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
    • 28-Hydroxy-28-oxoolean-12-en-3beta-yl 3-O-beta-D-xylopyranosyl-beta-D-glucopyranosiduronic acid
    • beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-18-en-3-yl 3-O-betaD-xylopyranosyl-
    • 96990-18-0

  • Applications

    3-O-(Beta-D-Xylopyranosyl(1->3)-Beta-D-Glucopyranosiduronic Acid)Oleanolic Acid (CAS 96990-18-0) is a glycoside of oleanolic acid. In practice, it can be considered a surface-active agent and emulsifier, with potential applications in cosmetics and personal care such as forming and stabilizing oil-in-water emulsions and improving skin feel; it may also be used in cleaning and household formulations as a surfactant. In industry, the compound may serve as a dispersant or surface-active additive in polymer processing and coatings, and may be evaluated as a precursor or intermediate in pharmaceutical and agrochemical synthesis, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.86
    methanol 16.68
    isopropanol 0.54
    water 0.04
    ethyl acetate 1.14
    n-propanol 1.0
    acetone 3.15
    n-butanol 0.39
    acetonitrile 0.84
    DMF 36.91
    toluene 0.44
    isobutanol 0.38
    1,4-dioxane 7.13
    methyl acetate 1.58
    THF 15.05
    2-butanone 1.78
    n-pentanol 0.41
    sec-butanol 0.33
    n-hexane 0.02
    ethylene glycol 3.14
    NMP 31.04
    cyclohexane 0.03
    DMSO 28.03
    n-butyl acetate 0.53
    n-octanol 0.41
    chloroform 2.0
    n-propyl acetate 0.64
    acetic acid 16.0
    dichloromethane 1.92
    cyclohexanone 2.23
    propylene glycol 3.13
    isopropyl acetate 0.73
    DMAc 26.77
    2-ethoxyethanol 6.56
    isopentanol 0.24
    n-heptane 0.02
    ethyl formate 1.27
    1,2-dichloroethane 0.99
    n-hexanol 0.32
    2-methoxyethanol 16.09
    isobutyl acetate 0.36
    tetrachloromethane 0.26
    n-pentyl acetate 1.04
    transcutol 11.68
    n-heptanol 0.5
    ethylbenzene 0.18
    MIBK 0.67
    2-propoxyethanol 7.23
    tert-butanol 0.39
    MTBE 0.38
    2-butoxyethanol 4.14
    propionic acid 1.84
    o-xylene 0.3
    formic acid 19.53
    diethyl ether 0.62
    m-xylene 0.32
    p-xylene 0.21
    chlorobenzene 0.41
    dimethyl carbonate 4.0
    n-octane 0.02
    formamide 15.4
    cyclopentanone 6.98
    2-pentanone 1.13
    anisole 0.96
    cyclopentyl methyl ether 1.91
    gamma-butyrolactone 10.35
    1-methoxy-2-propanol 8.17
    pyridine 3.8
    3-pentanone 1.07
    furfural 10.29
    n-dodecane 0.01
    diethylene glycol 10.13
    diisopropyl ether 0.13
    tert-amyl alcohol 0.31
    acetylacetone 4.37
    n-hexadecane 0.01
    acetophenone 1.43
    methyl propionate 2.2
    isopentyl acetate 0.44
    trichloroethylene 3.51
    n-nonanol 0.43
    cyclohexanol 0.32
    benzyl alcohol 1.28
    2-ethylhexanol 0.15
    isooctanol 0.34
    dipropyl ether 0.49
    1,2-dichlorobenzene 0.45
    ethyl lactate 1.38
    propylene carbonate 2.6
    n-methylformamide 13.35
    2-pentanol 0.19
    n-pentane 0.02
    1-propoxy-2-propanol 3.37
    1-methoxy-2-propyl acetate 2.84
    2-(2-methoxypropoxy) propanol 3.19
    mesitylene 0.17
    ε-caprolactone 2.52
    p-cymene 0.13
    epichlorohydrin 8.7
    1,1,1-trichloroethane 0.53
    2-aminoethanol 3.91
    morpholine-4-carbaldehyde 30.77
    sulfolane 22.17
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.97
    n-hexyl acetate 1.06
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.84
    sec-butyl acetate 0.35
    tert-butyl acetate 0.95
    decalin 0.02
    glycerin 10.45
    diglyme 9.92
    acrylic acid 4.52
    isopropyl myristate 0.25
    n-butyric acid 1.37
    acetyl acetate 1.55
    di(2-ethylhexyl) phthalate 0.61
    ethyl propionate 0.64
    nitromethane 21.71
    1,2-diethoxyethane 1.64
    benzonitrile 0.64
    trioctyl phosphate 0.36
    1-bromopropane 0.23
    gamma-valerolactone 21.57
    n-decanol 0.24
    triethyl phosphate 0.4
    4-methyl-2-pentanol 0.14
    propionitrile 0.5
    vinylene carbonate 3.28
    1,1,2-trichlorotrifluoroethane 16.75
    DMS 1.68
    cumene 0.11
    2-octanol 0.24
    2-hexanone 0.67
    octyl acetate 0.47
    limonene 0.15
    1,2-dimethoxyethane 7.42
    ethyl orthosilicate 0.38
    tributyl phosphate 0.28
    diacetone alcohol 2.59
    N,N-dimethylaniline 0.89
    acrylonitrile 1.45
    aniline 0.79
    1,3-propanediol 2.83
    bromobenzene 0.36
    dibromomethane 0.71
    1,1,2,2-tetrachloroethane 2.45
    2-methyl-cyclohexyl acetate 0.56
    tetrabutyl urea 0.63
    diisobutyl methanol 0.11
    2-phenylethanol 1.11
    styrene 0.21
    dioctyl adipate 0.65
    dimethyl sulfate 9.57
    ethyl butyrate 0.52
    methyl lactate 5.04
    butyl lactate 1.56
    diethyl carbonate 0.35
    propanediol butyl ether 5.12
    triethyl orthoformate 0.67
    p-tert-butyltoluene 0.15
    methyl 4-tert-butylbenzoate 2.54
    morpholine 7.91
    tert-butylamine 0.11
    n-dodecanol 0.13
    dimethoxymethane 17.97
    ethylene carbonate 1.76
    cyrene 7.97
    2-ethoxyethyl acetate 3.06
    2-ethylhexyl acetate 0.32
    1,2,4-trichlorobenzene 0.78
    4-methylpyridine 1.75
    dibutyl ether 0.25
    2,6-dimethyl-4-heptanol 0.11
    DEF 2.69
    dimethyl isosorbide 6.62
    tetrachloroethylene 1.97
    eugenol 2.71
    triacetin 2.84
    span 80 3.01
    1,4-butanediol 1.29
    1,1-dichloroethane 0.5
    2-methyl-1-pentanol 0.23
    methyl formate 11.53
    2-methyl-1-butanol 0.25
    n-decane 0.02
    butyronitrile 0.3
    3,7-dimethyl-1-octanol 0.23
    1-chlorooctane 0.12
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 0.8
    tetrahydropyran 1.51
    tert-amyl methyl ether 0.37
    2,5,8-trioxanonane 5.89
    1-hexene 0.07
    2-isopropoxyethanol 2.58
    2,2,2-trifluoroethanol 4.75
    methyl butyrate 0.81

    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