O-6-Deoxy-I+/--L-mannopyranosyl-(1a4)-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranosyl (2I+/-,3I(2),6I(2))-2,3,6-trihydroxyurs-12-en-28-oate

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  • Identifiers

    CAS number
    386223-76-3

    Molecular formula
    C48H78O19

    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](C5(C)C)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[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 61.94%
    Woody 37.02%
    Spicy 30.09%
    Sweet 29.94%
    Cooling 26.01%
    Balsamic 22.45%
    Mint 22.1%
    Dry 20.23%
    Amber 20.19%
    Warm 20.13%

     

    Flavor
    Bitter 58.63%
    Sweet 33.73%
    Odorless 32.98%
    Fatty 31.44%
    Sweet-like 28.14%
    Bland 23.68%
    Cedarleaf 21.99%
    Mentholic 21.17%
    Patchouli 20.97%
    Metallic 20.63%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -0.6

    pKa est.
    2.86 (strong acid)

    Molecular weight
    959.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3002°C

    Flash point

    • 230.79 ˚C est.

  • Synonyms

    • DTXSID601103627
    • 386223-76-3
    • O-6-Deoxy-I+/--L-mannopyranosyl-(1a4)-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranosyl (2I+/-,3I(2),6I(2))-2,3,6-trihydroxyurs-12-en-28-oate
    • 386223-76-3

  • Applications

    Chemical name: O-6-Deoxy-I+/--L-mannopyranosyl-(1a4)-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranosyl (2I+/-,3I(2),6I(2))-2,3,6-trihydroxyurs-12-en-28-oate; CAS number: 386223-76-3. The compound is a complex ursane-type triterpenoid glycoside with multiple sugar units and may be used as a specialty surfactant and emulsifier in cosmetics/personal care, household cleaning products, and coatings/inks; it can act as a stabilizer or carrier in polymer and formulation systems; it is also evaluated as an intermediate or research reagent in pharmaceutical development; and it is of interest for studying the emulsification and foaming properties of glycoside saponins in industrial processing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.65
    methanol 21.41
    isopropanol 0.36
    water 0.09
    ethyl acetate 0.51
    n-propanol 0.69
    acetone 1.69
    n-butanol 0.26
    acetonitrile 0.48
    DMF 18.4
    toluene 0.18
    isobutanol 0.24
    1,4-dioxane 4.24
    methyl acetate 0.8
    THF 5.73
    2-butanone 0.87
    n-pentanol 0.24
    sec-butanol 0.2
    n-hexane 0.01
    ethylene glycol 4.14
    NMP 16.36
    cyclohexane 0.02
    DMSO 21.7
    n-butyl acetate 0.29
    n-octanol 0.34
    chloroform 0.9
    n-propyl acetate 0.29
    acetic acid 9.46
    dichloromethane 1.06
    cyclohexanone 1.25
    propylene glycol 2.31
    isopropyl acetate 0.3
    DMAc 11.44
    2-ethoxyethanol 3.81
    isopentanol 0.15
    n-heptane 0.02
    ethyl formate 0.86
    1,2-dichloroethane 0.52
    n-hexanol 0.22
    2-methoxyethanol 10.18
    isobutyl acetate 0.16
    tetrachloromethane 0.12
    n-pentyl acetate 0.69
    transcutol 7.3
    n-heptanol 0.44
    ethylbenzene 0.08
    MIBK 0.31
    2-propoxyethanol 4.02
    tert-butanol 0.2
    MTBE 0.16
    2-butoxyethanol 3.18
    propionic acid 1.27
    o-xylene 0.13
    formic acid 23.63
    diethyl ether 0.36
    m-xylene 0.13
    p-xylene 0.09
    chlorobenzene 0.18
    dimethyl carbonate 1.91
    n-octane 0.01
    formamide 14.88
    cyclopentanone 2.93
    2-pentanone 0.55
    anisole 0.4
    cyclopentyl methyl ether 0.77
    gamma-butyrolactone 4.31
    1-methoxy-2-propanol 3.89
    pyridine 1.96
    3-pentanone 0.5
    furfural 6.26
    n-dodecane 0.01
    diethylene glycol 7.24
    diisopropyl ether 0.06
    tert-amyl alcohol 0.16
    acetylacetone 1.77
    n-hexadecane 0.01
    acetophenone 0.65
    methyl propionate 1.02
    isopentyl acetate 0.24
    trichloroethylene 1.44
    n-nonanol 0.34
    cyclohexanol 0.2
    benzyl alcohol 0.66
    2-ethylhexanol 0.11
    isooctanol 0.26
    dipropyl ether 0.27
    1,2-dichlorobenzene 0.2
    ethyl lactate 0.72
    propylene carbonate 1.3
    n-methylformamide 8.63
    2-pentanol 0.11
    n-pentane 0.01
    1-propoxy-2-propanol 1.74
    1-methoxy-2-propyl acetate 1.39
    2-(2-methoxypropoxy) propanol 2.1
    mesitylene 0.07
    ε-caprolactone 1.36
    p-cymene 0.07
    epichlorohydrin 3.92
    1,1,1-trichloroethane 0.17
    2-aminoethanol 3.47
    morpholine-4-carbaldehyde 17.61
    sulfolane 11.38
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.79
    n-hexyl acetate 0.66
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.24
    sec-butyl acetate 0.14
    tert-butyl acetate 0.36
    decalin 0.01
    glycerin 8.41
    diglyme 7.13
    acrylic acid 3.08
    isopropyl myristate 0.14
    n-butyric acid 0.79
    acetyl acetate 0.67
    di(2-ethylhexyl) phthalate 0.42
    ethyl propionate 0.28
    nitromethane 11.46
    1,2-diethoxyethane 0.98
    benzonitrile 0.36
    trioctyl phosphate 0.25
    1-bromopropane 0.13
    gamma-valerolactone 11.69
    n-decanol 0.18
    triethyl phosphate 0.23
    4-methyl-2-pentanol 0.08
    propionitrile 0.3
    vinylene carbonate 1.81
    1,1,2-trichlorotrifluoroethane 9.43
    DMS 0.99
    cumene 0.05
    2-octanol 0.2
    2-hexanone 0.33
    octyl acetate 0.3
    limonene 0.09
    1,2-dimethoxyethane 3.98
    ethyl orthosilicate 0.21
    tributyl phosphate 0.19
    diacetone alcohol 1.16
    N,N-dimethylaniline 0.38
    acrylonitrile 0.79
    aniline 0.4
    1,3-propanediol 2.18
    bromobenzene 0.14
    dibromomethane 0.41
    1,1,2,2-tetrachloroethane 0.99
    2-methyl-cyclohexyl acetate 0.28
    tetrabutyl urea 0.4
    diisobutyl methanol 0.07
    2-phenylethanol 0.64
    styrene 0.09
    dioctyl adipate 0.37
    dimethyl sulfate 4.67
    ethyl butyrate 0.25
    methyl lactate 2.83
    butyl lactate 1.09
    diethyl carbonate 0.18
    propanediol butyl ether 3.52
    triethyl orthoformate 0.33
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 1.48
    morpholine 3.92
    tert-butylamine 0.06
    n-dodecanol 0.09
    dimethoxymethane 8.86
    ethylene carbonate 0.99
    cyrene 4.42
    2-ethoxyethyl acetate 2.18
    2-ethylhexyl acetate 0.19
    1,2,4-trichlorobenzene 0.34
    4-methylpyridine 0.8
    dibutyl ether 0.15
    2,6-dimethyl-4-heptanol 0.07
    DEF 1.43
    dimethyl isosorbide 3.8
    tetrachloroethylene 0.98
    eugenol 1.75
    triacetin 1.74
    span 80 2.03
    1,4-butanediol 1.01
    1,1-dichloroethane 0.2
    2-methyl-1-pentanol 0.14
    methyl formate 7.57
    2-methyl-1-butanol 0.16
    n-decane 0.02
    butyronitrile 0.18
    3,7-dimethyl-1-octanol 0.14
    1-chlorooctane 0.08
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.39
    tetrahydropyran 0.71
    tert-amyl methyl ether 0.17
    2,5,8-trioxanonane 4.37
    1-hexene 0.04
    2-isopropoxyethanol 1.48
    2,2,2-trifluoroethanol 3.67
    methyl butyrate 0.38

    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