Dehydrosoyasaponin I

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  • Identifiers

    CAS number
    117210-14-7

    Molecular formula
    C48H76O18

    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(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 54.03%
    Woody 40.6%
    Spicy 32.77%
    Sweet 26.03%
    Cooling 24.71%
    Amber 24.36%
    Dry 23.76%
    Balsamic 22.52%
    Mint 21.4%
    Warm 20.87%

     

    Flavor
    Bitter 60.6%
    Odorless 29.54%
    Fatty 28.61%
    Sweet 27.8%
    Sweet-like 26.66%
    Bland 23.62%
    Cedarleaf 22.38%
    Patchouli 21.12%
    Mentholic 20.77%
    Soil 20.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    2.73 (strong acid)

    Molecular weight
    941.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1976°C

    Flash point

    • 247.42 ˚C est.

  • Synonyms

    • Dehydrosoyasaponin I
    • 117210-14-7
    • DHS-I
    • DTXSID501315136
    • RefChem:919801
    • DTXCID901745044
    • beta-D-Glucopyranosiduronic acid, (3 beta,4beta)-23-hydroxy-22-oxoolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-galactopyranosyl-(1-2)-
    • (2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-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-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl)oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid
    • Soyasaponin Be
    • (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-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
    • Dehydrosoyasaponin-1
    • C13837
    • orb1680050
    • CHEMBL5282884
    • SCHEMBL19798149
    • CHEBI:34668
    • GTPL14018
    • AKOS040763701
    • FS-7118
    • DA-62749
    • HY-107301
    • CS-0027912
    • Q27116211
    • 24-Hydroxy-22-oxoolean-12-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
    • 117210-14-7

  • Applications

    Dehydrosoyasaponin I (CAS 117210-14-7), a triterpenoid sapogenin, is primarily used as a scaffold or precursor for sapogenin-derived compounds in cosmetics and pharmaceuticals; it may function as a natural surfactant or emulsifier in personal care, cleaning, and household formulations; it is evaluated as a bio-based additive or processing aid for polymer and plastic formulations; it is studied as a starting material for agricultural formulations and crop-protection products; and it is used in research contexts to prepare derivative sapogenins with tailored properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.48
    methanol 14.91
    isopropanol 0.4
    water 0.07
    ethyl acetate 0.57
    n-propanol 0.63
    acetone 2.36
    n-butanol 0.24
    acetonitrile 0.66
    DMF 25.88
    toluene 0.17
    isobutanol 0.22
    1,4-dioxane 3.74
    methyl acetate 0.94
    THF 6.23
    2-butanone 1.02
    n-pentanol 0.22
    sec-butanol 0.2
    n-hexane 0.01
    ethylene glycol 3.39
    NMP 17.06
    cyclohexane 0.01
    DMSO 30.08
    n-butyl acetate 0.3
    n-octanol 0.3
    chloroform 1.07
    n-propyl acetate 0.34
    acetic acid 11.55
    dichloromethane 1.15
    cyclohexanone 1.16
    propylene glycol 2.41
    isopropyl acetate 0.33
    DMAc 15.36
    2-ethoxyethanol 3.81
    isopentanol 0.14
    n-heptane 0.01
    ethyl formate 0.93
    1,2-dichloroethane 0.58
    n-hexanol 0.17
    2-methoxyethanol 9.73
    isobutyl acetate 0.19
    tetrachloromethane 0.14
    n-pentyl acetate 0.68
    transcutol 7.55
    n-heptanol 0.35
    ethylbenzene 0.08
    MIBK 0.36
    2-propoxyethanol 3.76
    tert-butanol 0.24
    MTBE 0.17
    2-butoxyethanol 2.87
    propionic acid 1.22
    o-xylene 0.13
    formic acid 21.23
    diethyl ether 0.31
    m-xylene 0.13
    p-xylene 0.1
    chlorobenzene 0.19
    dimethyl carbonate 2.27
    n-octane 0.01
    formamide 14.35
    cyclopentanone 3.33
    2-pentanone 0.63
    anisole 0.44
    cyclopentyl methyl ether 0.67
    gamma-butyrolactone 4.95
    1-methoxy-2-propanol 4.23
    pyridine 1.96
    3-pentanone 0.53
    furfural 6.75
    n-dodecane 0.01
    diethylene glycol 7.1
    diisopropyl ether 0.06
    tert-amyl alcohol 0.17
    acetylacetone 2.43
    n-hexadecane 0.01
    acetophenone 0.76
    methyl propionate 1.08
    isopentyl acetate 0.25
    trichloroethylene 1.84
    n-nonanol 0.3
    cyclohexanol 0.16
    benzyl alcohol 0.68
    2-ethylhexanol 0.09
    isooctanol 0.23
    dipropyl ether 0.25
    1,2-dichlorobenzene 0.22
    ethyl lactate 0.84
    propylene carbonate 1.35
    n-methylformamide 9.9
    2-pentanol 0.1
    n-pentane 0.01
    1-propoxy-2-propanol 1.79
    1-methoxy-2-propyl acetate 1.45
    2-(2-methoxypropoxy) propanol 2.32
    mesitylene 0.07
    ε-caprolactone 1.19
    p-cymene 0.07
    epichlorohydrin 4.4
    1,1,1-trichloroethane 0.24
    2-aminoethanol 3.0
    morpholine-4-carbaldehyde 17.43
    sulfolane 13.45
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.74
    n-hexyl acetate 0.67
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.21
    sec-butyl acetate 0.16
    tert-butyl acetate 0.41
    decalin 0.01
    glycerin 8.78
    diglyme 6.92
    acrylic acid 3.09
    isopropyl myristate 0.15
    n-butyric acid 0.76
    acetyl acetate 0.86
    di(2-ethylhexyl) phthalate 0.45
    ethyl propionate 0.31
    nitromethane 16.55
    1,2-diethoxyethane 0.97
    benzonitrile 0.42
    trioctyl phosphate 0.26
    1-bromopropane 0.11
    gamma-valerolactone 11.92
    n-decanol 0.17
    triethyl phosphate 0.24
    4-methyl-2-pentanol 0.08
    propionitrile 0.33
    vinylene carbonate 1.88
    1,1,2-trichlorotrifluoroethane 10.89
    DMS 0.99
    cumene 0.05
    2-octanol 0.18
    2-hexanone 0.38
    octyl acetate 0.31
    limonene 0.08
    1,2-dimethoxyethane 4.33
    ethyl orthosilicate 0.2
    tributyl phosphate 0.2
    diacetone alcohol 1.4
    N,N-dimethylaniline 0.42
    acrylonitrile 0.96
    aniline 0.38
    1,3-propanediol 1.96
    bromobenzene 0.17
    dibromomethane 0.41
    1,1,2,2-tetrachloroethane 1.26
    2-methyl-cyclohexyl acetate 0.3
    tetrabutyl urea 0.46
    diisobutyl methanol 0.06
    2-phenylethanol 0.6
    styrene 0.09
    dioctyl adipate 0.42
    dimethyl sulfate 5.69
    ethyl butyrate 0.27
    methyl lactate 3.04
    butyl lactate 1.11
    diethyl carbonate 0.19
    propanediol butyl ether 3.63
    triethyl orthoformate 0.35
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 1.59
    morpholine 3.64
    tert-butylamine 0.06
    n-dodecanol 0.09
    dimethoxymethane 9.86
    ethylene carbonate 0.97
    cyrene 5.0
    2-ethoxyethyl acetate 2.06
    2-ethylhexyl acetate 0.18
    1,2,4-trichlorobenzene 0.4
    4-methylpyridine 0.84
    dibutyl ether 0.15
    2,6-dimethyl-4-heptanol 0.06
    DEF 1.39
    dimethyl isosorbide 3.96
    tetrachloroethylene 1.09
    eugenol 1.84
    triacetin 1.91
    span 80 2.06
    1,4-butanediol 0.94
    1,1-dichloroethane 0.25
    2-methyl-1-pentanol 0.13
    methyl formate 9.42
    2-methyl-1-butanol 0.14
    n-decane 0.02
    butyronitrile 0.19
    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 0.37
    tetrahydropyran 0.63
    tert-amyl methyl ether 0.16
    2,5,8-trioxanonane 4.51
    1-hexene 0.03
    2-isopropoxyethanol 1.52
    2,2,2-trifluoroethanol 4.17
    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