Soyasaponin I

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  • Identifiers

    CAS number
    51330-27-9

    Molecular formula
    C48H78O18

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 54.39%
    Woody 39.2%
    Spicy 30.99%
    Sweet 29.92%
    Cooling 26.17%
    Amber 24.32%
    Balsamic 24.17%
    Dry 23.57%
    Mint 23.45%
    Warm 21.14%

     

    Flavor
    Bitter 53.16%
    Sweet 36.63%
    Odorless 32.16%
    Fatty 29.86%
    Sweet-like 27.09%
    Bland 22.35%
    Cedarleaf 21.85%
    Patchouli 21.44%
    Mentholic 21.22%
    Soil 20.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    2.74 (strong acid)

    Molecular weight
    943.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    2303°C

    Melting point expt.

    • 238 - 240 °C

    Flash point

    • 252.4 ˚C est.

  • Synonyms

    • Soyasaponin I
    • 51330-27-9
    • DTXSID901031429
    • CHEBI:9211
    • (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
    • (3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
    • (2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-5-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid
    • RefChem:931997
    • DTXCID501516449
    • Soyasaponin Bb
    • soyasaponin 1
    • SCM 3B
    • Soybean saponin fraction B1
    • C48H78O18
    • Oleanane, b-D-glucopyranosiduronic acid deriv.
    • SoyasaponinBb
    • (3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
    • CCRIS 6617
    • Soyasaponin-Bb
    • MFCD02752366
    • Soyasaponin Bb (Standard)
    • Soyasaponin ISoyasaponin Bb
    • SCHEMBL397064
    • Soyasaponin Bb(Soyasaponin I)
    • CHEMBL511016
    • orb1303429
    • HY-N0310R
    • GLXC-13340
    • HY-N0310
    • MSK159397
    • AKOS030530134
    • EBC-615483
    • FS65454
    • AC-34174
    • beta-D-Glucopyranosiduronic acid, (3beta,4beta,22beta)-22,23-dihydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-galactopyranosyl-(1-2)-
    • DA-58026
    • MS-31761
    • CS-0008808
    • O0587
    • C08983
    • 330S279
    • Q-100575
    • Q27108314
    • 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
    • b-D-Glucopyranosiduronic acid, (3b,4b,22b)-22,23-dihydroxyolean-12-en-3-yl O-6-deoxy-.alpha.-L-mannopyranosyl-(1.2)-O-.beta.-D-galactopyranosyl-(1.2)-
    • 51330-27-9

  • Applications

    Soyasaponin I (CAS 51330-27-9) is commonly evaluated as a natural surfactant and emulsifier in cosmetics and personal care formulations, contributing to stable emulsions and mild cleansing properties; it may also serve as a foaming agent and surfactant in household cleaning products; in polymer processing it can act as a stabilizer and dispersant for emulsions and support coating and ink formulations; it may serve as a processing aid or compatible additive in plastics and coatings; in pharmaceutical formulations it can function as an excipient/emulsifier to improve solubility and stability, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.32
    methanol 13.35
    isopropanol 0.34
    water 0.07
    ethyl acetate 0.52
    n-propanol 0.57
    acetone 2.09
    n-butanol 0.21
    acetonitrile 0.57
    DMF 21.33
    toluene 0.16
    isobutanol 0.2
    1,4-dioxane 3.42
    methyl acetate 0.84
    THF 5.69
    2-butanone 0.91
    n-pentanol 0.2
    sec-butanol 0.18
    n-hexane 0.01
    ethylene glycol 2.97
    NMP 15.04
    cyclohexane 0.01
    DMSO 26.74
    n-butyl acetate 0.28
    n-octanol 0.29
    chloroform 0.88
    n-propyl acetate 0.32
    acetic acid 10.03
    dichloromethane 0.93
    cyclohexanone 1.06
    propylene glycol 2.09
    isopropyl acetate 0.31
    DMAc 13.7
    2-ethoxyethanol 3.62
    isopentanol 0.13
    n-heptane 0.01
    ethyl formate 0.84
    1,2-dichloroethane 0.49
    n-hexanol 0.17
    2-methoxyethanol 8.86
    isobutyl acetate 0.18
    tetrachloromethane 0.12
    n-pentyl acetate 0.66
    transcutol 7.44
    n-heptanol 0.34
    ethylbenzene 0.07
    MIBK 0.33
    2-propoxyethanol 3.52
    tert-butanol 0.22
    MTBE 0.15
    2-butoxyethanol 2.78
    propionic acid 1.06
    o-xylene 0.12
    formic acid 19.86
    diethyl ether 0.29
    m-xylene 0.12
    p-xylene 0.09
    chlorobenzene 0.17
    dimethyl carbonate 2.01
    n-octane 0.01
    formamide 12.95
    cyclopentanone 3.0
    2-pentanone 0.57
    anisole 0.42
    cyclopentyl methyl ether 0.63
    gamma-butyrolactone 4.32
    1-methoxy-2-propanol 3.85
    pyridine 1.72
    3-pentanone 0.48
    furfural 6.3
    n-dodecane 0.01
    diethylene glycol 6.57
    diisopropyl ether 0.06
    tert-amyl alcohol 0.16
    acetylacetone 2.25
    n-hexadecane 0.01
    acetophenone 0.71
    methyl propionate 0.98
    isopentyl acetate 0.24
    trichloroethylene 1.56
    n-nonanol 0.3
    cyclohexanol 0.15
    benzyl alcohol 0.61
    2-ethylhexanol 0.09
    isooctanol 0.22
    dipropyl ether 0.25
    1,2-dichlorobenzene 0.2
    ethyl lactate 0.78
    propylene carbonate 1.18
    n-methylformamide 8.29
    2-pentanol 0.09
    n-pentane 0.01
    1-propoxy-2-propanol 1.72
    1-methoxy-2-propyl acetate 1.45
    2-(2-methoxypropoxy) propanol 2.27
    mesitylene 0.07
    ε-caprolactone 1.09
    p-cymene 0.07
    epichlorohydrin 3.91
    1,1,1-trichloroethane 0.21
    2-aminoethanol 2.7
    morpholine-4-carbaldehyde 15.81
    sulfolane 12.16
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.7
    n-hexyl acetate 0.64
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.24
    sec-butyl acetate 0.16
    tert-butyl acetate 0.4
    decalin 0.01
    glycerin 7.96
    diglyme 6.73
    acrylic acid 2.66
    isopropyl myristate 0.15
    n-butyric acid 0.69
    acetyl acetate 0.8
    di(2-ethylhexyl) phthalate 0.43
    ethyl propionate 0.28
    nitromethane 14.64
    1,2-diethoxyethane 0.93
    benzonitrile 0.37
    trioctyl phosphate 0.25
    1-bromopropane 0.1
    gamma-valerolactone 10.76
    n-decanol 0.17
    triethyl phosphate 0.23
    4-methyl-2-pentanol 0.07
    propionitrile 0.28
    vinylene carbonate 1.63
    1,1,2-trichlorotrifluoroethane 9.96
    DMS 0.91
    cumene 0.05
    2-octanol 0.17
    2-hexanone 0.36
    octyl acetate 0.31
    limonene 0.08
    1,2-dimethoxyethane 4.03
    ethyl orthosilicate 0.2
    tributyl phosphate 0.19
    diacetone alcohol 1.32
    N,N-dimethylaniline 0.4
    acrylonitrile 0.8
    aniline 0.34
    1,3-propanediol 1.75
    bromobenzene 0.15
    dibromomethane 0.34
    1,1,2,2-tetrachloroethane 1.06
    2-methyl-cyclohexyl acetate 0.29
    tetrabutyl urea 0.44
    diisobutyl methanol 0.06
    2-phenylethanol 0.58
    styrene 0.08
    dioctyl adipate 0.41
    dimethyl sulfate 5.15
    ethyl butyrate 0.26
    methyl lactate 2.69
    butyl lactate 1.06
    diethyl carbonate 0.18
    propanediol butyl ether 3.44
    triethyl orthoformate 0.34
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 1.57
    morpholine 3.31
    tert-butylamine 0.05
    n-dodecanol 0.09
    dimethoxymethane 8.77
    ethylene carbonate 0.85
    cyrene 4.83
    2-ethoxyethyl acetate 1.99
    2-ethylhexyl acetate 0.17
    1,2,4-trichlorobenzene 0.35
    4-methylpyridine 0.73
    dibutyl ether 0.15
    2,6-dimethyl-4-heptanol 0.06
    DEF 1.29
    dimethyl isosorbide 4.04
    tetrachloroethylene 0.95
    eugenol 1.83
    triacetin 1.83
    span 80 2.02
    1,4-butanediol 0.85
    1,1-dichloroethane 0.21
    2-methyl-1-pentanol 0.12
    methyl formate 8.12
    2-methyl-1-butanol 0.13
    n-decane 0.02
    butyronitrile 0.17
    3,7-dimethyl-1-octanol 0.14
    1-chlorooctane 0.07
    1-chlorotetradecane 0.02
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.33
    tetrahydropyran 0.58
    tert-amyl methyl ether 0.16
    2,5,8-trioxanonane 4.45
    1-hexene 0.03
    2-isopropoxyethanol 1.45
    2,2,2-trifluoroethanol 3.72
    methyl butyrate 0.39

    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