6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl (2alpha,3beta,4alpha,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oate

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  • Identifiers

    CAS number
    386223-75-2

    Molecular formula
    C42H68O16

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 60.14%
    Woody 38.95%
    Spicy 31.47%
    Sweet 30.1%
    Cooling 27.47%
    Balsamic 25.19%
    Mint 23.72%
    Amber 22.52%
    Dry 21.34%
    Warm 21.24%

     

    Flavor
    Bitter 61.19%
    Odorless 33.32%
    Sweet 32.56%
    Fatty 30.29%
    Sweet-like 27.96%
    Bland 23.82%
    Cedarleaf 22.15%
    Patchouli 21.21%
    Mentholic 21.11%
    Soil 20.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    3.93 (weak acid)

    Molecular weight
    829.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    2722°C

    Flash point

    • 281.24 ˚C est.

  • Synonyms

    • Centellasaponin B
    • DTXSID901118489
    • 386223-75-2
    • RefChem:914056
    • DTXCID001550052
    • ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl) (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
    • 6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl (2alpha,3beta,4alpha,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oate
    • CHEBI:234054
    • madecassic acid 28-O-[beta-D-glucosyl-(1->6)-beta-D-glucoside]
    • 2alpha,3beta,6beta,23alpha-tetrahydroxyurs-12-en-28-oic acid 28-O-[beta-D-glucosyl-(1->6)-beta-D-glucoside]
    • 6-O-beta-D-Glucopyranosyl-1-O-(2alpha,3beta,6,23-tetrahydroxy-28-oxours-12-en-28-yl)-beta-D-glucopyranose
    • 386223-75-2

  • Applications

    Chemical name: 6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl (2alpha,3beta,4alpha,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oate; CAS number: 386223-75-2 is a naturally derived triterpenoid glycoside that is evaluated as a surfactant and emulsifier and may function as a foam-generating and stabilizing agent in detergents, cleaners, and cosmetic formulations. In cosmetics and personal care, it can act as a mild surfactant or emulsifier in cleansers, moisturizers, and hair care products. In household products and industrial manufacturing, it can be used as a dispersant or stabilizer in emulsions, polymers, and coatings/inks formulations. It is also explored as an intermediate or processing aid in glycoside synthesis for pharmaceutical or nutraceutical products. In agriculture, it may be used as an adjuvant or surfactant to improve the effectiveness of agrochemicals, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.22
    methanol 14.17
    isopropanol 0.28
    water 0.07
    ethyl acetate 0.37
    n-propanol 0.54
    acetone 1.36
    n-butanol 0.22
    acetonitrile 0.37
    DMF 11.12
    toluene 0.14
    isobutanol 0.18
    1,4-dioxane 3.28
    methyl acetate 0.57
    THF 4.21
    2-butanone 0.71
    n-pentanol 0.2
    sec-butanol 0.15
    n-hexane 0.01
    ethylene glycol 2.74
    NMP 9.94
    cyclohexane 0.02
    DMSO 15.4
    n-butyl acetate 0.2
    n-octanol 0.24
    chloroform 0.64
    n-propyl acetate 0.21
    acetic acid 6.26
    dichloromethane 0.69
    cyclohexanone 0.97
    propylene glycol 1.44
    isopropyl acetate 0.23
    DMAc 7.91
    2-ethoxyethanol 2.86
    isopentanol 0.12
    n-heptane 0.01
    ethyl formate 0.61
    1,2-dichloroethane 0.4
    n-hexanol 0.16
    2-methoxyethanol 7.06
    isobutyl acetate 0.11
    tetrachloromethane 0.1
    n-pentyl acetate 0.48
    transcutol 4.58
    n-heptanol 0.33
    ethylbenzene 0.07
    MIBK 0.24
    2-propoxyethanol 2.76
    tert-butanol 0.16
    MTBE 0.13
    2-butoxyethanol 2.29
    propionic acid 0.82
    o-xylene 0.1
    formic acid 14.17
    diethyl ether 0.29
    m-xylene 0.1
    p-xylene 0.07
    chlorobenzene 0.13
    dimethyl carbonate 1.3
    n-octane 0.01
    formamide 9.38
    cyclopentanone 2.16
    2-pentanone 0.44
    anisole 0.3
    cyclopentyl methyl ether 0.57
    gamma-butyrolactone 2.91
    1-methoxy-2-propanol 2.75
    pyridine 1.4
    3-pentanone 0.39
    furfural 4.04
    n-dodecane 0.01
    diethylene glycol 4.93
    diisopropyl ether 0.05
    tert-amyl alcohol 0.12
    acetylacetone 1.33
    n-hexadecane 0.01
    acetophenone 0.46
    methyl propionate 0.71
    isopentyl acetate 0.17
    trichloroethylene 0.99
    n-nonanol 0.24
    cyclohexanol 0.16
    benzyl alcohol 0.49
    2-ethylhexanol 0.07
    isooctanol 0.19
    dipropyl ether 0.19
    1,2-dichlorobenzene 0.14
    ethyl lactate 0.5
    propylene carbonate 0.84
    n-methylformamide 5.62
    2-pentanol 0.09
    n-pentane 0.01
    1-propoxy-2-propanol 1.15
    1-methoxy-2-propyl acetate 0.92
    2-(2-methoxypropoxy) propanol 1.38
    mesitylene 0.06
    ε-caprolactone 0.95
    p-cymene 0.05
    epichlorohydrin 2.74
    1,1,1-trichloroethane 0.13
    2-aminoethanol 2.4
    morpholine-4-carbaldehyde 11.81
    sulfolane 7.31
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.59
    n-hexyl acetate 0.46
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 2.23
    sec-butyl acetate 0.11
    tert-butyl acetate 0.26
    decalin 0.01
    glycerin 5.07
    diglyme 4.98
    acrylic acid 1.92
    isopropyl myristate 0.1
    n-butyric acid 0.56
    acetyl acetate 0.5
    di(2-ethylhexyl) phthalate 0.27
    ethyl propionate 0.21
    nitromethane 7.26
    1,2-diethoxyethane 0.72
    benzonitrile 0.25
    trioctyl phosphate 0.17
    1-bromopropane 0.1
    gamma-valerolactone 8.29
    n-decanol 0.13
    triethyl phosphate 0.15
    4-methyl-2-pentanol 0.06
    propionitrile 0.23
    vinylene carbonate 1.16
    1,1,2-trichlorotrifluoroethane 6.04
    DMS 0.66
    cumene 0.04
    2-octanol 0.14
    2-hexanone 0.26
    octyl acetate 0.21
    limonene 0.06
    1,2-dimethoxyethane 3.05
    ethyl orthosilicate 0.14
    tributyl phosphate 0.13
    diacetone alcohol 0.84
    N,N-dimethylaniline 0.28
    acrylonitrile 0.57
    aniline 0.29
    1,3-propanediol 1.66
    bromobenzene 0.1
    dibromomethane 0.29
    1,1,2,2-tetrachloroethane 0.72
    2-methyl-cyclohexyl acetate 0.19
    tetrabutyl urea 0.28
    diisobutyl methanol 0.05
    2-phenylethanol 0.45
    styrene 0.07
    dioctyl adipate 0.25
    dimethyl sulfate 2.96
    ethyl butyrate 0.18
    methyl lactate 1.8
    butyl lactate 0.71
    diethyl carbonate 0.12
    propanediol butyl ether 2.37
    triethyl orthoformate 0.22
    p-tert-butyltoluene 0.05
    methyl 4-tert-butylbenzoate 1.0
    morpholine 2.86
    tert-butylamine 0.05
    n-dodecanol 0.07
    dimethoxymethane 6.03
    ethylene carbonate 0.67
    cyrene 2.95
    2-ethoxyethyl acetate 1.48
    2-ethylhexyl acetate 0.12
    1,2,4-trichlorobenzene 0.22
    4-methylpyridine 0.57
    dibutyl ether 0.11
    2,6-dimethyl-4-heptanol 0.05
    DEF 0.99
    dimethyl isosorbide 2.45
    tetrachloroethylene 0.71
    eugenol 1.17
    triacetin 1.06
    span 80 1.28
    1,4-butanediol 0.75
    1,1-dichloroethane 0.15
    2-methyl-1-pentanol 0.11
    methyl formate 4.85
    2-methyl-1-butanol 0.12
    n-decane 0.01
    butyronitrile 0.14
    3,7-dimethyl-1-octanol 0.11
    1-chlorooctane 0.06
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.3
    tetrahydropyran 0.57
    tert-amyl methyl ether 0.12
    2,5,8-trioxanonane 2.93
    1-hexene 0.03
    2-isopropoxyethanol 1.12
    2,2,2-trifluoroethanol 2.39
    methyl butyrate 0.28

    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