(3I(2),16I+/-,21I(2),22I+/-)-16,21-Bis(acetyloxy)-28-hydroxy-22-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I+/--L-arabinopyranosyl-(1a3)-O-[I(2)-D-galactopyranosyl-(1a2)]-I(2)-D-glucopyranosiduronic acid

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  • Identifiers

    CAS number
    316157-19-4

    Molecular formula
    C66H96O27

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC([C@H]([C@@H]9OC(=O)/C=C/C1=CC=CC=C1)OC(=O)C)(C)C)CO)OC(=O)C)C)C)C)C(=O)O)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 62.94%
    Sweet 27.42%
    Spicy 26.07%
    Cooling 25.23%
    Woody 23.62%
    Balsamic 22.1%
    Mint 21.52%
    Milky 19.24%
    Warm 18.36%
    Vanilla 18.17%

     

    Flavor
    Bitter 74.22%
    Odorless 30.09%
    Bland 27.56%
    Sweet-like 26.22%
    Fatty 23.38%
    Cedarleaf 21.63%
    Ripe apricot 19.92%
    Parsley 19.82%
    Fir 19.74%
    Sandalwood 19.71%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    1.38 (strong acid)

    Molecular weight
    1321.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    2669°C

    Flash point

    • 144.44 ˚C est.

  • Synonyms

    • DTXSID501098067
    • (3I(2),16I+/-,21I(2),22I+/-)-16,21-Bis(acetyloxy)-28-hydroxy-22-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I+/--L-arabinopyranosyl-(1a3)-O-[I(2)-D-galactopyranosyl-(1a2)]-I(2)-D-glucopyranosiduronic acid
    • 316157-19-4
    • 316157-19-4

  • Applications

    Chemical name: (3I(2),16I+/-,21I(2),22I+/-)-16,21-Bis(acetyloxy)-28-hydroxy-22-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]olean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I+/--L-arabinopyranosyl-(1a3)-O-[I(2)-D-galactopyranosyl-(1a2)]-I(2)-D-glucopyranosiduronic acid; CAS number: 316157-19-4 may be regarded as a complex triterpenoid glycoside with surface-active properties, and thus may find use as a natural surfactant and emulsifier in cosmetics and personal care, household cleaning formulations, and industrial dispersions; it may be evaluated as a processing aid or stabilizer in polymer and coating formulations, and could serve as a bio-based adjuvant or surfactant for agricultural chemicals; in pharmaceutical R&D, it may be used as a synthetic intermediate or building block for glycoside steroid-type compounds, subject to regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.13
    methanol 24.88
    isopropanol 0.86
    water 0.12
    ethyl acetate 2.73
    n-propanol 1.44
    acetone 6.34
    n-butanol 0.58
    acetonitrile 2.7
    DMF 117.18
    toluene 0.82
    isobutanol 0.57
    1,4-dioxane 9.44
    methyl acetate 5.02
    THF 18.45
    2-butanone 3.61
    n-pentanol 0.54
    sec-butanol 0.55
    n-hexane 0.02
    ethylene glycol 6.97
    NMP 91.59
    cyclohexane 0.04
    DMSO 71.72
    n-butyl acetate 0.96
    n-octanol 0.54
    chloroform 8.65
    n-propyl acetate 1.44
    acetic acid 49.13
    dichloromethane 8.76
    cyclohexanone 4.33
    propylene glycol 6.94
    isopropyl acetate 1.47
    DMAc 77.36
    2-ethoxyethanol 9.16
    isopentanol 0.34
    n-heptane 0.03
    ethyl formate 3.55
    1,2-dichloroethane 3.23
    n-hexanol 0.39
    2-methoxyethanol 23.98
    isobutyl acetate 0.63
    tetrachloromethane 0.69
    n-pentyl acetate 1.57
    transcutol 12.9
    n-heptanol 0.62
    ethylbenzene 0.28
    MIBK 1.06
    2-propoxyethanol 8.64
    tert-butanol 0.68
    MTBE 0.54
    2-butoxyethanol 5.16
    propionic acid 5.95
    o-xylene 0.54
    formic acid 57.26
    diethyl ether 0.88
    m-xylene 0.52
    p-xylene 0.37
    chlorobenzene 1.13
    dimethyl carbonate 15.01
    n-octane 0.02
    formamide 42.13
    cyclopentanone 14.03
    2-pentanone 2.16
    anisole 1.88
    cyclopentyl methyl ether 2.66
    gamma-butyrolactone 28.8
    1-methoxy-2-propanol 13.37
    pyridine 7.71
    3-pentanone 2.18
    furfural 30.58
    n-dodecane 0.01
    diethylene glycol 14.59
    diisopropyl ether 0.17
    tert-amyl alcohol 0.53
    acetylacetone 9.98
    n-hexadecane 0.02
    acetophenone 3.17
    methyl propionate 6.04
    isopentyl acetate 0.69
    trichloroethylene 13.99
    n-nonanol 0.57
    cyclohexanol 0.55
    benzyl alcohol 2.42
    2-ethylhexanol 0.21
    isooctanol 0.4
    dipropyl ether 0.68
    1,2-dichlorobenzene 1.38
    ethyl lactate 3.61
    propylene carbonate 9.07
    n-methylformamide 39.83
    2-pentanol 0.3
    n-pentane 0.03
    1-propoxy-2-propanol 4.64
    1-methoxy-2-propyl acetate 4.7
    2-(2-methoxypropoxy) propanol 4.87
    mesitylene 0.26
    ε-caprolactone 5.31
    p-cymene 0.2
    epichlorohydrin 19.37
    1,1,1-trichloroethane 1.92
    2-aminoethanol 6.88
    morpholine-4-carbaldehyde 69.92
    sulfolane 63.61
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 2.78
    n-hexyl acetate 1.57
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 5.76
    sec-butyl acetate 0.69
    tert-butyl acetate 1.56
    decalin 0.02
    glycerin 24.17
    diglyme 13.5
    acrylic acid 16.44
    isopropyl myristate 0.37
    n-butyric acid 3.86
    acetyl acetate 4.73
    di(2-ethylhexyl) phthalate 0.96
    ethyl propionate 1.56
    nitromethane 84.79
    1,2-diethoxyethane 1.92
    benzonitrile 1.62
    trioctyl phosphate 0.59
    1-bromopropane 0.57
    gamma-valerolactone 43.65
    n-decanol 0.32
    triethyl phosphate 0.92
    4-methyl-2-pentanol 0.19
    propionitrile 1.44
    vinylene carbonate 12.26
    1,1,2-trichlorotrifluoroethane 52.21
    DMS 3.87
    cumene 0.17
    2-octanol 0.31
    2-hexanone 1.18
    octyl acetate 0.77
    limonene 0.23
    1,2-dimethoxyethane 11.04
    ethyl orthosilicate 0.73
    tributyl phosphate 0.53
    diacetone alcohol 4.45
    N,N-dimethylaniline 1.85
    acrylonitrile 5.28
    aniline 1.66
    1,3-propanediol 4.71
    bromobenzene 1.06
    dibromomethane 2.58
    1,1,2,2-tetrachloroethane 9.78
    2-methyl-cyclohexyl acetate 0.96
    tetrabutyl urea 1.16
    diisobutyl methanol 0.14
    2-phenylethanol 1.56
    styrene 0.39
    dioctyl adipate 1.15
    dimethyl sulfate 38.86
    ethyl butyrate 1.09
    methyl lactate 16.16
    butyl lactate 2.7
    diethyl carbonate 0.9
    propanediol butyl ether 6.62
    triethyl orthoformate 1.26
    p-tert-butyltoluene 0.22
    methyl 4-tert-butylbenzoate 4.16
    morpholine 10.84
    tert-butylamine 0.18
    n-dodecanol 0.19
    dimethoxymethane 34.34
    ethylene carbonate 6.19
    cyrene 14.85
    2-ethoxyethyl acetate 4.69
    2-ethylhexyl acetate 0.53
    1,2,4-trichlorobenzene 2.6
    4-methylpyridine 3.79
    dibutyl ether 0.31
    2,6-dimethyl-4-heptanol 0.14
    DEF 6.5
    dimethyl isosorbide 10.45
    tetrachloroethylene 6.04
    eugenol 4.4
    triacetin 5.77
    span 80 4.66
    1,4-butanediol 2.29
    1,1-dichloroethane 1.83
    2-methyl-1-pentanol 0.31
    methyl formate 38.16
    2-methyl-1-butanol 0.39
    n-decane 0.03
    butyronitrile 0.71
    3,7-dimethyl-1-octanol 0.28
    1-chlorooctane 0.18
    1-chlorotetradecane 0.06
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 1.47
    tetrahydropyran 1.93
    tert-amyl methyl ether 0.59
    2,5,8-trioxanonane 8.8
    1-hexene 0.09
    2-isopropoxyethanol 3.58
    2,2,2-trifluoroethanol 19.65
    methyl butyrate 2.04

    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