Azukisaponin III

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  • Identifiers

    CAS number
    82801-38-5

    Molecular formula
    C42H66O15

    SMILES
    C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 51.55%
    Woody 40.84%
    Spicy 32.71%
    Amber 28.23%
    Balsamic 27.28%
    Dry 26.9%
    Cooling 25.17%
    Sweet 23.98%
    Cedar 21.27%
    Warm 21.26%

     

    Flavor
    Bitter 56.98%
    Odorless 32.63%
    Sweet 28.09%
    Sweet-like 26.24%
    Fatty 26.17%
    Bland 23.87%
    Cedarleaf 22.05%
    Patchouli 21.4%
    Sandalwood 21.07%
    Soil 21.02%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    2.41 (strong acid)

    Molecular weight
    811.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1082°C

    Flash point

    • 291.2 ˚C est.

  • Synonyms

    • Azukisaponin III
    • 82801-38-5
    • (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
    • DTXSID20331666
    • (2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxane-2-carboxylic acid
    • 6-((11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-3,4-dihydroxy-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxane-2-carboxylate
    • 6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate
    • RefChem:116157
    • DTXCID20282760
    • (2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydropyran-2-carboxylic acid
    • (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
    • C08930
    • CHEBI:2961
    • SCHEMBL29793530
    • Q27105899
    • 24,29-Dihydroxy-29-oxoolean-12-en-3beta-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranosiduronic acid
    • 82801-38-5

  • Applications

    Azukisaponin III is a natural saponin with surface-active properties, typically used as a surfactant and emulsifier. Real-world applications include: (1) cosmetics/personal care as a surfactant, emulsifier, and foaming agent in shampoos, facial cleansers, and skin-care formulations; (2) household cleaning products as a surfactant and emulsifier in detergents; (3) industrial manufacturing as a dispersant and stabilizer in coatings, inks, and polymer systems; (4) agricultural formulations as an emulsifier/wetting agent for pesticides or foliar sprays; (5) pharmaceuticals as an excipient or formulation aid (emulsifier/stabilizer) under regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.8
    methanol 17.16
    isopropanol 0.53
    water 0.07
    ethyl acetate 0.84
    n-propanol 0.85
    acetone 2.72
    n-butanol 0.32
    acetonitrile 0.71
    DMF 33.85
    toluene 0.23
    isobutanol 0.29
    1,4-dioxane 5.73
    methyl acetate 1.26
    THF 9.66
    2-butanone 1.3
    n-pentanol 0.26
    sec-butanol 0.26
    n-hexane 0.01
    ethylene glycol 4.22
    NMP 21.58
    cyclohexane 0.02
    DMSO 30.79
    n-butyl acetate 0.34
    n-octanol 0.34
    chloroform 1.28
    n-propyl acetate 0.39
    acetic acid 14.77
    dichloromethane 1.23
    cyclohexanone 1.45
    propylene glycol 3.23
    isopropyl acetate 0.5
    DMAc 21.85
    2-ethoxyethanol 5.01
    isopentanol 0.18
    n-heptane 0.02
    ethyl formate 1.06
    1,2-dichloroethane 0.68
    n-hexanol 0.21
    2-methoxyethanol 14.46
    isobutyl acetate 0.2
    tetrachloromethane 0.19
    n-pentyl acetate 0.74
    transcutol 9.86
    n-heptanol 0.39
    ethylbenzene 0.09
    MIBK 0.45
    2-propoxyethanol 5.13
    tert-butanol 0.35
    MTBE 0.26
    2-butoxyethanol 3.26
    propionic acid 1.52
    o-xylene 0.18
    formic acid 23.22
    diethyl ether 0.47
    m-xylene 0.18
    p-xylene 0.11
    chlorobenzene 0.22
    dimethyl carbonate 3.33
    n-octane 0.01
    formamide 16.98
    cyclopentanone 4.6
    2-pentanone 0.81
    anisole 0.56
    cyclopentyl methyl ether 1.09
    gamma-butyrolactone 6.66
    1-methoxy-2-propanol 6.85
    pyridine 2.44
    3-pentanone 0.74
    furfural 7.56
    n-dodecane 0.01
    diethylene glycol 9.3
    diisopropyl ether 0.09
    tert-amyl alcohol 0.24
    acetylacetone 3.32
    n-hexadecane 0.01
    acetophenone 0.86
    methyl propionate 1.63
    isopentyl acetate 0.27
    trichloroethylene 2.19
    n-nonanol 0.35
    cyclohexanol 0.24
    benzyl alcohol 0.78
    2-ethylhexanol 0.1
    isooctanol 0.25
    dipropyl ether 0.34
    1,2-dichlorobenzene 0.26
    ethyl lactate 1.0
    propylene carbonate 1.76
    n-methylformamide 12.12
    2-pentanol 0.15
    n-pentane 0.01
    1-propoxy-2-propanol 2.41
    1-methoxy-2-propyl acetate 1.98
    2-(2-methoxypropoxy) propanol 2.47
    mesitylene 0.1
    ε-caprolactone 1.61
    p-cymene 0.08
    epichlorohydrin 5.61
    1,1,1-trichloroethane 0.32
    2-aminoethanol 3.81
    morpholine-4-carbaldehyde 24.32
    sulfolane 16.03
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.14
    n-hexyl acetate 0.75
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.72
    sec-butyl acetate 0.21
    tert-butyl acetate 0.61
    decalin 0.01
    glycerin 11.96
    diglyme 8.15
    acrylic acid 3.68
    isopropyl myristate 0.17
    n-butyric acid 1.07
    acetyl acetate 1.19
    di(2-ethylhexyl) phthalate 0.42
    ethyl propionate 0.42
    nitromethane 19.89
    1,2-diethoxyethane 1.21
    benzonitrile 0.41
    trioctyl phosphate 0.27
    1-bromopropane 0.14
    gamma-valerolactone 15.42
    n-decanol 0.19
    triethyl phosphate 0.27
    4-methyl-2-pentanol 0.1
    propionitrile 0.37
    vinylene carbonate 2.2
    1,1,2-trichlorotrifluoroethane 13.0
    DMS 1.22
    cumene 0.06
    2-octanol 0.2
    2-hexanone 0.42
    octyl acetate 0.35
    limonene 0.09
    1,2-dimethoxyethane 5.74
    ethyl orthosilicate 0.24
    tributyl phosphate 0.2
    diacetone alcohol 1.92
    N,N-dimethylaniline 0.53
    acrylonitrile 1.09
    aniline 0.52
    1,3-propanediol 2.82
    bromobenzene 0.18
    dibromomethane 0.45
    1,1,2,2-tetrachloroethane 1.65
    2-methyl-cyclohexyl acetate 0.31
    tetrabutyl urea 0.46
    diisobutyl methanol 0.07
    2-phenylethanol 0.67
    styrene 0.11
    dioctyl adipate 0.44
    dimethyl sulfate 8.15
    ethyl butyrate 0.33
    methyl lactate 4.38
    butyl lactate 1.13
    diethyl carbonate 0.23
    propanediol butyl ether 4.03
    triethyl orthoformate 0.44
    p-tert-butyltoluene 0.09
    methyl 4-tert-butylbenzoate 1.8
    morpholine 5.78
    tert-butylamine 0.09
    n-dodecanol 0.11
    dimethoxymethane 15.23
    ethylene carbonate 1.2
    cyrene 5.35
    2-ethoxyethyl acetate 2.34
    2-ethylhexyl acetate 0.19
    1,2,4-trichlorobenzene 0.45
    4-methylpyridine 1.03
    dibutyl ether 0.18
    2,6-dimethyl-4-heptanol 0.07
    DEF 2.02
    dimethyl isosorbide 4.51
    tetrachloroethylene 1.41
    eugenol 1.93
    triacetin 2.19
    span 80 2.28
    1,4-butanediol 1.07
    1,1-dichloroethane 0.32
    2-methyl-1-pentanol 0.14
    methyl formate 11.0
    2-methyl-1-butanol 0.18
    n-decane 0.02
    butyronitrile 0.23
    3,7-dimethyl-1-octanol 0.16
    1-chlorooctane 0.09
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.56
    tetrahydropyran 0.99
    tert-amyl methyl ether 0.25
    2,5,8-trioxanonane 5.12
    1-hexene 0.04
    2-isopropoxyethanol 1.81
    2,2,2-trifluoroethanol 4.92
    methyl butyrate 0.54

    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