sitoindoside II

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  • Identifiers

    CAS number
    53657-29-7

    Molecular formula
    C53H92O7

    SMILES
    CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Waxy 53.41%
    Woody 52.03%
    Sandalwood 38.18%
    Oily 36.63%
    Fatty 33.27%
    Balsamic 33.04%
    Amber 30.86%
    Odorless 27.11%
    Floral 26.12%
    Herbal 23.35%

     

    Flavor
    Waxy 32.71%
    Mild 28.41%
    Bland 27.05%
    Fatty 24.67%
    Oily 22.77%
    Odorless 21.77%
    Faint 21.63%
    Slightly waxy 21.31%
    Delicate 20.41%
    Sandalwood 20.25%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    15.2

    pKa est.
    -891.02 (strong acid)

    Molecular weight
    841.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    407°C

    Flash point

    • -5158.77 ˚C est.

  • Synonyms

    • Sitoindoside II
    • DTXSID101317097
    • 53657-29-7
    • beta-Sitosterol 3-O-(6-O-oleoyl)-beta-D-glucopyranoside
    • RefChem:183252
    • DTXCID001746914
    • [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate
    • Stigmast-5-en-3beta-yl 6-O-[(9Z)-octadec-9-enoyl]-beta-D-glucopyranoside
    • 53657-29-7

  • Applications

    sitoindoside II, CAS 53657-29-7, is a steroidal glycoside (saponin-type) with surface-active properties that can function as a surfactant and emulsifier. In practice, it may be used as a surfactant and mild emulsifying agent in cosmetics and personal care formulations, as well as in household and industrial cleaning products. It can serve as an emulsifier or stabilizer in coatings, inks, and polymer formulations to improve additive dispersion. It is often evaluated as an intermediate for the synthesis of glycosides or steroid derivatives in pharmaceutical research and development. It may be used as a research reagent in biochemical and pharmacological studies to examine glycoside interactions. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.91
    methanol 7.37
    isopropanol 3.41
    water 0.03
    ethyl acetate 13.59
    n-propanol 8.15
    acetone 12.72
    n-butanol 5.87
    acetonitrile 2.95
    DMF 22.54
    toluene 12.21
    isobutanol 4.98
    1,4-dioxane 27.77
    methyl acetate 11.57
    THF 64.37
    2-butanone 17.11
    n-pentanol 6.71
    sec-butanol 4.28
    n-hexane 0.56
    ethylene glycol 0.86
    NMP 65.19
    cyclohexane 0.89
    DMSO 23.65
    n-butyl acetate 10.99
    n-octanol 5.52
    chloroform 37.8
    n-propyl acetate 10.07
    acetic acid 21.7
    dichloromethane 31.07
    cyclohexanone 34.99
    propylene glycol 2.18
    isopropyl acetate 12.05
    DMAc 57.71
    2-ethoxyethanol 19.2
    isopentanol 4.75
    n-heptane 0.72
    ethyl formate 8.15
    1,2-dichloroethane 14.89
    n-hexanol 6.1
    2-methoxyethanol 20.39
    isobutyl acetate 8.0
    tetrachloromethane 6.12
    n-pentyl acetate 19.02
    transcutol 58.6
    n-heptanol 7.37
    ethylbenzene 5.61
    MIBK 10.35
    2-propoxyethanol 28.4
    tert-butanol 3.17
    MTBE 6.73
    2-butoxyethanol 26.27
    propionic acid 11.68
    o-xylene 7.6
    formic acid 6.43
    diethyl ether 7.89
    m-xylene 8.3
    p-xylene 5.82
    chlorobenzene 13.12
    dimethyl carbonate 12.79
    n-octane 0.32
    formamide 7.29
    cyclopentanone 44.1
    2-pentanone 14.61
    anisole 14.07
    cyclopentyl methyl ether 24.48
    gamma-butyrolactone 46.2
    1-methoxy-2-propanol 18.53
    pyridine 27.41
    3-pentanone 14.31
    furfural 36.29
    n-dodecane 0.21
    diethylene glycol 10.35
    diisopropyl ether 2.98
    tert-amyl alcohol 4.51
    acetylacetone 24.18
    n-hexadecane 0.26
    acetophenone 18.46
    methyl propionate 16.34
    isopentyl acetate 12.38
    trichloroethylene 39.82
    n-nonanol 6.56
    cyclohexanol 6.82
    benzyl alcohol 12.44
    2-ethylhexanol 4.5
    isooctanol 6.08
    dipropyl ether 7.6
    1,2-dichlorobenzene 13.17
    ethyl lactate 8.74
    propylene carbonate 21.79
    n-methylformamide 11.73
    2-pentanol 3.51
    n-pentane 0.51
    1-propoxy-2-propanol 19.27
    1-methoxy-2-propyl acetate 25.07
    2-(2-methoxypropoxy) propanol 20.9
    mesitylene 4.47
    ε-caprolactone 41.06
    p-cymene 3.97
    epichlorohydrin 47.4
    1,1,1-trichloroethane 13.57
    2-aminoethanol 3.71
    morpholine-4-carbaldehyde 53.36
    sulfolane 64.64
    2,2,4-trimethylpentane 0.48
    2-methyltetrahydrofuran 26.35
    n-hexyl acetate 18.99
    isooctane 0.3
    2-(2-butoxyethoxy)ethanol 26.96
    sec-butyl acetate 8.47
    tert-butyl acetate 14.6
    decalin 0.82
    glycerin 4.81
    diglyme 51.8
    acrylic acid 12.41
    isopropyl myristate 5.28
    n-butyric acid 18.77
    acetyl acetate 15.83
    di(2-ethylhexyl) phthalate 8.72
    ethyl propionate 9.74
    nitromethane 24.03
    1,2-diethoxyethane 14.89
    benzonitrile 7.81
    trioctyl phosphate 5.96
    1-bromopropane 6.99
    gamma-valerolactone 84.68
    n-decanol 3.57
    triethyl phosphate 7.64
    4-methyl-2-pentanol 2.87
    propionitrile 4.15
    vinylene carbonate 23.67
    1,1,2-trichlorotrifluoroethane 40.24
    DMS 15.27
    cumene 3.88
    2-octanol 3.92
    2-hexanone 11.46
    octyl acetate 8.06
    limonene 5.16
    1,2-dimethoxyethane 26.13
    ethyl orthosilicate 7.9
    tributyl phosphate 5.65
    diacetone alcohol 16.3
    N,N-dimethylaniline 10.48
    acrylonitrile 5.78
    aniline 12.44
    1,3-propanediol 7.04
    bromobenzene 14.42
    dibromomethane 17.43
    1,1,2,2-tetrachloroethane 29.94
    2-methyl-cyclohexyl acetate 13.35
    tetrabutyl urea 7.87
    diisobutyl methanol 2.86
    2-phenylethanol 13.74
    styrene 6.01
    dioctyl adipate 11.02
    dimethyl sulfate 24.27
    ethyl butyrate 10.35
    methyl lactate 13.11
    butyl lactate 17.4
    diethyl carbonate 6.4
    propanediol butyl ether 16.23
    triethyl orthoformate 11.48
    p-tert-butyltoluene 4.0
    methyl 4-tert-butylbenzoate 25.03
    morpholine 34.65
    tert-butylamine 1.65
    n-dodecanol 2.04
    dimethoxymethane 27.95
    ethylene carbonate 18.77
    cyrene 27.87
    2-ethoxyethyl acetate 33.41
    2-ethylhexyl acetate 10.58
    1,2,4-trichlorobenzene 19.15
    4-methylpyridine 21.72
    dibutyl ether 4.84
    2,6-dimethyl-4-heptanol 2.86
    DEF 21.3
    dimethyl isosorbide 35.93
    tetrachloroethylene 23.32
    eugenol 20.87
    triacetin 28.5
    span 80 19.75
    1,4-butanediol 3.33
    1,1-dichloroethane 11.38
    2-methyl-1-pentanol 5.78
    methyl formate 9.55
    2-methyl-1-butanol 5.49
    n-decane 0.54
    butyronitrile 3.76
    3,7-dimethyl-1-octanol 4.52
    1-chlorooctane 3.05
    1-chlorotetradecane 0.85
    n-nonane 0.41
    undecane 0.31
    tert-butylcyclohexane 0.61
    cyclooctane 0.55
    cyclopentanol 8.85
    tetrahydropyran 21.84
    tert-amyl methyl ether 6.92
    2,5,8-trioxanonane 30.79
    1-hexene 2.1
    2-isopropoxyethanol 14.12
    2,2,2-trifluoroethanol 10.04
    methyl butyrate 12.33

    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