beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxo-30-noroleana-12,20(29)-dien-3-yl 3-O-((1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl)-

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  • Identifiers

    CAS number
    178535-52-9

    Molecular formula
    C46H68O20

    SMILES
    C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(=C)CC5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)OC([C@H](C(=O)O)O)OCC(=O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 59.29%
    Spicy 27.59%
    Cooling 26.17%
    Woody 25.19%
    Balsamic 21.7%
    Sweet 21.37%
    Dry 20.26%
    Mint 20.12%
    Amber 19.06%
    Clean 18.61%

     

    Flavor
    Bitter 64.87%
    Odorless 39.08%
    Bland 30.38%
    Sweet-like 26.57%
    Very mild 21.7%
    Cedarleaf 20.98%
    Parsley 19.78%
    Sandalwood 19.77%
    Ripe apricot 19.73%
    Fatty 19.71%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    0.66 (strong acid)

    Molecular weight
    941.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    2062°C

    Flash point

    • 289.07 ˚C est.

  • Synonyms

    • Betavulgaroside VIII
    • 178535-52-9
    • beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxo-30-noroleana-12,20(29)-dien-3-yl 3-O-((1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl)-
    • 178535-52-9

  • Applications

    Chemical name: beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxo-30-noroleana-12,20(29)-dien-3-yl 3-O-((1S,2S)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl)-; CAS number: 178535-52-9. In real-world practice, this glucuronide-derivatized triterpenoid is primarily considered as an intermediate or functional additive for formulation development across several sectors, including cosmetics/personal care (potential surfactant or emulsifier and solubilizing aid in complex matrices), household products (surfactant, stabilizer, or dispersing component in cleaners), polymers/plastics and coatings/inks (dispersant or compatibilizer to improve formulation stability and compatibility), and industrial manufacturing (starting point for semi-synthetic derivatives or process-solvent modification), with further exploration in pharmaceutical synthesis of glycosylated-terpene scaffolds under appropriate regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.75
    methanol 25.92
    isopropanol 1.35
    water 0.07
    ethyl acetate 1.28
    n-propanol 2.04
    acetone 5.74
    n-butanol 0.8
    acetonitrile 1.18
    DMF 53.4
    toluene 0.29
    isobutanol 0.67
    1,4-dioxane 7.01
    methyl acetate 2.36
    THF 14.56
    2-butanone 2.75
    n-pentanol 0.53
    sec-butanol 0.69
    n-hexane 0.02
    ethylene glycol 6.3
    NMP 38.67
    cyclohexane 0.03
    DMSO 57.21
    n-butyl acetate 0.43
    n-octanol 0.38
    chloroform 1.77
    n-propyl acetate 0.59
    acetic acid 24.12
    dichloromethane 2.01
    cyclohexanone 2.75
    propylene glycol 6.62
    isopropyl acetate 0.64
    DMAc 36.89
    2-ethoxyethanol 7.78
    isopentanol 0.41
    n-heptane 0.02
    ethyl formate 1.93
    1,2-dichloroethane 1.16
    n-hexanol 0.35
    2-methoxyethanol 23.16
    isobutyl acetate 0.24
    tetrachloromethane 0.23
    n-pentyl acetate 0.75
    transcutol 9.56
    n-heptanol 0.46
    ethylbenzene 0.1
    MIBK 0.63
    2-propoxyethanol 6.69
    tert-butanol 0.83
    MTBE 0.45
    2-butoxyethanol 3.83
    propionic acid 3.12
    o-xylene 0.2
    formic acid 28.5
    diethyl ether 0.77
    m-xylene 0.17
    p-xylene 0.12
    chlorobenzene 0.25
    dimethyl carbonate 4.29
    n-octane 0.01
    formamide 22.86
    cyclopentanone 7.9
    2-pentanone 1.48
    anisole 0.62
    cyclopentyl methyl ether 1.45
    gamma-butyrolactone 11.11
    1-methoxy-2-propanol 12.12
    pyridine 3.36
    3-pentanone 1.28
    furfural 9.15
    n-dodecane 0.01
    diethylene glycol 10.8
    diisopropyl ether 0.11
    tert-amyl alcohol 0.57
    acetylacetone 4.18
    n-hexadecane 0.01
    acetophenone 0.95
    methyl propionate 2.51
    isopentyl acetate 0.32
    trichloroethylene 2.84
    n-nonanol 0.38
    cyclohexanol 0.47
    benzyl alcohol 0.99
    2-ethylhexanol 0.13
    isooctanol 0.27
    dipropyl ether 0.38
    1,2-dichlorobenzene 0.26
    ethyl lactate 1.36
    propylene carbonate 2.6
    n-methylformamide 19.72
    2-pentanol 0.33
    n-pentane 0.02
    1-propoxy-2-propanol 2.75
    1-methoxy-2-propyl acetate 1.88
    2-(2-methoxypropoxy) propanol 2.81
    mesitylene 0.09
    ε-caprolactone 2.63
    p-cymene 0.07
    epichlorohydrin 8.46
    1,1,1-trichloroethane 0.48
    2-aminoethanol 7.07
    morpholine-4-carbaldehyde 29.65
    sulfolane 25.83
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.97
    n-hexyl acetate 0.78
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.1
    sec-butyl acetate 0.28
    tert-butyl acetate 0.71
    decalin 0.01
    glycerin 19.17
    diglyme 9.03
    acrylic acid 6.56
    isopropyl myristate 0.17
    n-butyric acid 2.2
    acetyl acetate 1.38
    di(2-ethylhexyl) phthalate 0.42
    ethyl propionate 0.63
    nitromethane 29.15
    1,2-diethoxyethane 1.23
    benzonitrile 0.48
    trioctyl phosphate 0.28
    1-bromopropane 0.27
    gamma-valerolactone 21.75
    n-decanol 0.21
    triethyl phosphate 0.32
    4-methyl-2-pentanol 0.17
    propionitrile 0.72
    vinylene carbonate 3.04
    1,1,2-trichlorotrifluoroethane 16.61
    DMS 1.27
    cumene 0.06
    2-octanol 0.23
    2-hexanone 0.67
    octyl acetate 0.37
    limonene 0.1
    1,2-dimethoxyethane 8.11
    ethyl orthosilicate 0.28
    tributyl phosphate 0.24
    diacetone alcohol 2.67
    N,N-dimethylaniline 0.55
    acrylonitrile 1.9
    aniline 0.73
    1,3-propanediol 5.9
    bromobenzene 0.19
    dibromomethane 0.72
    1,1,2,2-tetrachloroethane 2.28
    2-methyl-cyclohexyl acetate 0.35
    tetrabutyl urea 0.54
    diisobutyl methanol 0.08
    2-phenylethanol 0.7
    styrene 0.12
    dioctyl adipate 0.47
    dimethyl sulfate 10.49
    ethyl butyrate 0.42
    methyl lactate 6.41
    butyl lactate 1.3
    diethyl carbonate 0.28
    propanediol butyl ether 4.48
    triethyl orthoformate 0.48
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 1.58
    morpholine 8.48
    tert-butylamine 0.19
    n-dodecanol 0.12
    dimethoxymethane 19.89
    ethylene carbonate 1.82
    cyrene 6.52
    2-ethoxyethyl acetate 2.29
    2-ethylhexyl acetate 0.23
    1,2,4-trichlorobenzene 0.48
    4-methylpyridine 1.47
    dibutyl ether 0.2
    2,6-dimethyl-4-heptanol 0.08
    DEF 3.3
    dimethyl isosorbide 4.31
    tetrachloroethylene 1.75
    eugenol 1.85
    triacetin 2.06
    span 80 2.64
    1,4-butanediol 1.98
    1,1-dichloroethane 0.55
    2-methyl-1-pentanol 0.29
    methyl formate 15.51
    2-methyl-1-butanol 0.45
    n-decane 0.02
    butyronitrile 0.42
    3,7-dimethyl-1-octanol 0.18
    1-chlorooctane 0.09
    1-chlorotetradecane 0.03
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.16
    tetrahydropyran 1.63
    tert-amyl methyl ether 0.42
    2,5,8-trioxanonane 5.32
    1-hexene 0.06
    2-isopropoxyethanol 2.7
    2,2,2-trifluoroethanol 6.88
    methyl butyrate 0.85

    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