Lup-20(29)-en-3beta-yl 4-O-beta-D-xylopyranosyl-beta-D-glucopyranoside

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  • Identifiers

    CAS number
    111216-33-2

    Molecular formula
    C41H68O10

    SMILES
    CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 69.08%
    Amber 43.15%
    Spicy 38.28%
    Dry 37.82%
    Sweet 37.17%
    Sandalwood 36.17%
    Balsamic 34.39%
    Cedar 31.82%
    Musk 31.54%
    Odorless 27.82%

     

    Flavor
    Bitter 37.64%
    Sweet 34.67%
    Woody 32.07%
    Pine 28.68%
    Balsam 27.68%
    Herbal 27.63%
    Earthy 26.76%
    Camphor 23.48%
    Sweet-like 22.91%
    Patchouli 22.83%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.2

    pKa est.
    4.99 (weak acid)

    Molecular weight
    721.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    285°C

    Flash point

    • 246.61 ˚C est.

  • Synonyms

    • DTXSID901161288
    • Lup-20(29)-en-3beta-yl 4-O-beta-D-xylopyranosyl-beta-D-glucopyranoside
    • I(2)-D-Glucopyranoside, (3I(2))-lup-20(29)-en-3-yl 4-O-I(2)-D-xylopyranosyl-
    • 111216-33-2
    • 111216-33-2

  • Applications

    Lup-20(29)-en-3beta-yl 4-O-beta-D-xylopyranosyl-beta-D-glucopyranoside (CAS 111216-33-2) is a lupeol-type triterpenoid glycoside, and in formulations it may function as a natural surfactant or emulsifier for cosmetics and household cleaning products; it may be evaluated as an intermediate or lead scaffold in pharmaceutical research involving triterpenoid glycosides; it can serve as a functional modifier or stabilizing component in polymer or coatings systems; and it is sometimes explored in agricultural or plant-derived product development contexts for its potential bioactivity. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.8
    methanol 5.93
    isopropanol 0.21
    water 0.04
    ethyl acetate 0.44
    n-propanol 0.4
    acetone 1.43
    n-butanol 0.21
    acetonitrile 0.42
    DMF 9.62
    toluene 0.19
    isobutanol 0.18
    1,4-dioxane 2.35
    methyl acetate 0.55
    THF 4.88
    2-butanone 0.64
    n-pentanol 0.21
    sec-butanol 0.12
    n-hexane 0.01
    ethylene glycol 1.11
    NMP 9.89
    cyclohexane 0.01
    DMSO 12.0
    n-butyl acetate 0.34
    n-octanol 0.35
    chloroform 1.28
    n-propyl acetate 0.36
    acetic acid 6.88
    dichloromethane 1.09
    cyclohexanone 1.16
    propylene glycol 0.93
    isopropyl acetate 0.37
    DMAc 7.81
    2-ethoxyethanol 3.05
    isopentanol 0.16
    n-heptane 0.01
    ethyl formate 0.65
    1,2-dichloroethane 0.44
    n-hexanol 0.19
    2-methoxyethanol 5.58
    isobutyl acetate 0.3
    tetrachloromethane 0.16
    n-pentyl acetate 0.96
    transcutol 7.79
    n-heptanol 0.47
    ethylbenzene 0.1
    MIBK 0.42
    2-propoxyethanol 3.61
    tert-butanol 0.19
    MTBE 0.16
    2-butoxyethanol 3.86
    propionic acid 0.83
    o-xylene 0.14
    formic acid 7.95
    diethyl ether 0.2
    m-xylene 0.19
    p-xylene 0.13
    chlorobenzene 0.3
    dimethyl carbonate 1.44
    n-octane 0.01
    formamide 5.89
    cyclopentanone 2.86
    2-pentanone 0.54
    anisole 0.61
    cyclopentyl methyl ether 0.64
    gamma-butyrolactone 3.89
    1-methoxy-2-propanol 3.0
    pyridine 1.73
    3-pentanone 0.38
    furfural 6.31
    n-dodecane 0.01
    diethylene glycol 4.33
    diisopropyl ether 0.06
    tert-amyl alcohol 0.14
    acetylacetone 2.16
    n-hexadecane 0.01
    acetophenone 0.96
    methyl propionate 0.69
    isopentyl acetate 0.39
    trichloroethylene 1.93
    n-nonanol 0.38
    cyclohexanol 0.14
    benzyl alcohol 0.84
    2-ethylhexanol 0.12
    isooctanol 0.36
    dipropyl ether 0.24
    1,2-dichlorobenzene 0.35
    ethyl lactate 0.75
    propylene carbonate 1.53
    n-methylformamide 4.07
    2-pentanol 0.09
    n-pentane 0.01
    1-propoxy-2-propanol 1.79
    1-methoxy-2-propyl acetate 1.72
    2-(2-methoxypropoxy) propanol 2.7
    mesitylene 0.11
    ε-caprolactone 1.29
    p-cymene 0.11
    epichlorohydrin 3.68
    1,1,1-trichloroethane 0.29
    2-aminoethanol 1.68
    morpholine-4-carbaldehyde 11.85
    sulfolane 9.74
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.65
    n-hexyl acetate 0.9
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.93
    sec-butyl acetate 0.21
    tert-butyl acetate 0.56
    decalin 0.01
    glycerin 3.67
    diglyme 8.16
    acrylic acid 1.94
    isopropyl myristate 0.21
    n-butyric acid 0.84
    acetyl acetate 0.85
    di(2-ethylhexyl) phthalate 0.65
    ethyl propionate 0.31
    nitromethane 9.39
    1,2-diethoxyethane 0.89
    benzonitrile 0.54
    trioctyl phosphate 0.37
    1-bromopropane 0.09
    gamma-valerolactone 10.84
    n-decanol 0.19
    triethyl phosphate 0.33
    4-methyl-2-pentanol 0.09
    propionitrile 0.24
    vinylene carbonate 2.23
    1,1,2-trichlorotrifluoroethane 9.43
    DMS 0.98
    cumene 0.08
    2-octanol 0.2
    2-hexanone 0.41
    octyl acetate 0.39
    limonene 0.1
    1,2-dimethoxyethane 3.35
    ethyl orthosilicate 0.31
    tributyl phosphate 0.28
    diacetone alcohol 1.45
    N,N-dimethylaniline 0.5
    acrylonitrile 0.65
    aniline 0.42
    1,3-propanediol 1.39
    bromobenzene 0.27
    dibromomethane 0.4
    1,1,2,2-tetrachloroethane 1.08
    2-methyl-cyclohexyl acetate 0.49
    tetrabutyl urea 0.48
    diisobutyl methanol 0.09
    2-phenylethanol 0.85
    styrene 0.12
    dioctyl adipate 0.58
    dimethyl sulfate 4.04
    ethyl butyrate 0.35
    methyl lactate 1.97
    butyl lactate 1.49
    diethyl carbonate 0.25
    propanediol butyl ether 4.0
    triethyl orthoformate 0.45
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 2.32
    morpholine 2.41
    tert-butylamine 0.06
    n-dodecanol 0.09
    dimethoxymethane 5.17
    ethylene carbonate 1.18
    cyrene 5.4
    2-ethoxyethyl acetate 2.61
    2-ethylhexyl acetate 0.27
    1,2,4-trichlorobenzene 0.6
    4-methylpyridine 0.94
    dibutyl ether 0.16
    2,6-dimethyl-4-heptanol 0.09
    DEF 1.04
    dimethyl isosorbide 5.26
    tetrachloroethylene 0.97
    eugenol 2.77
    triacetin 2.47
    span 80 2.51
    1,4-butanediol 0.65
    1,1-dichloroethane 0.23
    2-methyl-1-pentanol 0.16
    methyl formate 3.53
    2-methyl-1-butanol 0.14
    n-decane 0.01
    butyronitrile 0.18
    3,7-dimethyl-1-octanol 0.22
    1-chlorooctane 0.08
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.27
    tetrahydropyran 0.45
    tert-amyl methyl ether 0.14
    2,5,8-trioxanonane 4.8
    1-hexene 0.03
    2-isopropoxyethanol 1.49
    2,2,2-trifluoroethanol 2.97
    methyl butyrate 0.43

    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