Licoricesaponin A3

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  • Identifiers

    CAS number
    118325-22-7

    Molecular formula
    C48H72O21

    SMILES
    C[C@]12CC[C@](C[C@H]1C3=CC(=O)[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)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 60.31%
    Spicy 34.12%
    Woody 31.37%
    Cooling 25.2%
    Dry 21.73%
    Balsamic 21.12%
    Sweet 19.97%
    Amber 19.91%
    Mint 19.86%
    Warm 19.37%

     

    Flavor
    Bitter 72.89%
    Odorless 30.41%
    Bland 27.52%
    Sweet-like 26.13%
    Cedarleaf 22.32%
    Fatty 22.01%
    Ripe apricot 20.55%
    Red fruit 20.2%
    Parsley 20.14%
    Patchouli 20.08%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    1.75 (strong acid)

    Molecular weight
    985.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    2415°C

    Flash point

    • 252.01 ˚C est.

  • Synonyms

    • Licoricesaponin A3
    • 118325-22-7
    • Licorice-saponin A3
    • UNII-88G00OJY89
    • 88G00OJY89
    • beta-D-Glucopyranosiduronic acid, (3beta,20beta)-29-(beta-D-glucopyranosyloxy)-11,29-dioxoolean-12-en-3-yl 2-o-beta-D-glucopyranuronosyl-
    • RefChem:42051
    • Licorice saponin A3
    • (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
    • CHEMBL594996
    • orb1684461
    • SCHEMBL29889372
    • DTXSID001316022
    • HY-N6982
    • C48H72O21
    • AKOS040760517
    • DA-54918
    • MS-31837
    • CS-0101425
    • G16944
    • Q27269927
    • .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.)-29-(.BETA.-D-GLUCOPYRANOSYLOXY)-11,29-DIOXOOLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-
    • |A-D-Glucopyranosiduronic acid, (3|A,20|A)-29-(|A-D-glucopyranosyloxy)-11,29-dioxoolean-12-en-3-yl 2-O-|A-D-glucopyranuronosyl-
    • 1-O-{3beta-[(2-O-beta-D-Glucopyranuronosyl-beta-D-glucopyranuronosyl)oxy]-11,29-dioxoolean-12-en-29-yl}-beta-D-glucopyranose
    • 118325-22-7

  • Applications

    Licoricesaponin A3, CAS 118325-22-7, is a natural glycoside saponin considered for use as a surfactant and emulsifier in formulation science. In cosmetics and personal care, it can function as a mild foaming agent and stabilizer in cleansers, skin and hair care products. In household detergents, it serves as a surfactant/foaming component that supports wetting and cleaning performance. In pharmaceuticals, it may be used as an excipient or stabilizer in liquid formulations where surfactant activity is desired. In coatings and inks, it can act as a surface-active additive to improve dispersion and compatibility. In polymer processing, it may function as an emulsifier or stabilizer to assist phase compatibility. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.44
    methanol 18.49
    isopropanol 0.91
    water 0.1
    ethyl acetate 2.29
    n-propanol 1.41
    acetone 7.09
    n-butanol 0.52
    acetonitrile 2.27
    DMF 77.02
    toluene 0.71
    isobutanol 0.51
    1,4-dioxane 9.9
    methyl acetate 3.75
    THF 20.94
    2-butanone 3.24
    n-pentanol 0.5
    sec-butanol 0.47
    n-hexane 0.03
    ethylene glycol 6.02
    NMP 56.17
    cyclohexane 0.05
    DMSO 62.12
    n-butyl acetate 0.74
    n-octanol 0.47
    chloroform 3.4
    n-propyl acetate 1.1
    acetic acid 30.31
    dichloromethane 3.31
    cyclohexanone 3.28
    propylene glycol 5.19
    isopropyl acetate 1.26
    DMAc 51.08
    2-ethoxyethanol 8.06
    isopentanol 0.28
    n-heptane 0.04
    ethyl formate 2.44
    1,2-dichloroethane 1.84
    n-hexanol 0.37
    2-methoxyethanol 20.49
    isobutyl acetate 0.48
    tetrachloromethane 0.4
    n-pentyl acetate 1.19
    transcutol 12.04
    n-heptanol 0.53
    ethylbenzene 0.23
    MIBK 0.95
    2-propoxyethanol 7.94
    tert-butanol 0.64
    MTBE 0.52
    2-butoxyethanol 4.15
    propionic acid 3.54
    o-xylene 0.45
    formic acid 34.89
    diethyl ether 0.98
    m-xylene 0.44
    p-xylene 0.31
    chlorobenzene 0.63
    dimethyl carbonate 9.2
    n-octane 0.03
    formamide 29.81
    cyclopentanone 12.14
    2-pentanone 1.91
    anisole 1.23
    cyclopentyl methyl ether 2.57
    gamma-butyrolactone 20.69
    1-methoxy-2-propanol 11.59
    pyridine 6.16
    3-pentanone 1.83
    furfural 17.22
    n-dodecane 0.02
    diethylene glycol 13.08
    diisopropyl ether 0.17
    tert-amyl alcohol 0.43
    acetylacetone 8.19
    n-hexadecane 0.02
    acetophenone 2.08
    methyl propionate 4.82
    isopentyl acetate 0.5
    trichloroethylene 6.53
    n-nonanol 0.48
    cyclohexanol 0.44
    benzyl alcohol 1.57
    2-ethylhexanol 0.16
    isooctanol 0.33
    dipropyl ether 0.66
    1,2-dichlorobenzene 0.67
    ethyl lactate 2.2
    propylene carbonate 5.08
    n-methylformamide 26.9
    2-pentanol 0.26
    n-pentane 0.03
    1-propoxy-2-propanol 3.9
    1-methoxy-2-propyl acetate 3.76
    2-(2-methoxypropoxy) propanol 3.23
    mesitylene 0.23
    ε-caprolactone 3.65
    p-cymene 0.15
    epichlorohydrin 14.2
    1,1,1-trichloroethane 1.0
    2-aminoethanol 5.59
    morpholine-4-carbaldehyde 45.03
    sulfolane 40.63
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.84
    n-hexyl acetate 1.19
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.85
    sec-butyl acetate 0.51
    tert-butyl acetate 1.38
    decalin 0.02
    glycerin 16.13
    diglyme 10.95
    acrylic acid 9.21
    isopropyl myristate 0.29
    n-butyric acid 2.21
    acetyl acetate 3.22
    di(2-ethylhexyl) phthalate 0.62
    ethyl propionate 1.22
    nitromethane 53.0
    1,2-diethoxyethane 1.94
    benzonitrile 1.06
    trioctyl phosphate 0.41
    1-bromopropane 0.4
    gamma-valerolactone 29.1
    n-decanol 0.28
    triethyl phosphate 0.54
    4-methyl-2-pentanol 0.16
    propionitrile 1.12
    vinylene carbonate 6.09
    1,1,2-trichlorotrifluoroethane 25.83
    DMS 2.78
    cumene 0.13
    2-octanol 0.29
    2-hexanone 0.96
    octyl acetate 0.59
    limonene 0.19
    1,2-dimethoxyethane 8.97
    ethyl orthosilicate 0.46
    tributyl phosphate 0.35
    diacetone alcohol 3.6
    N,N-dimethylaniline 1.2
    acrylonitrile 3.48
    aniline 1.25
    1,3-propanediol 3.88
    bromobenzene 0.56
    dibromomethane 1.24
    1,1,2,2-tetrachloroethane 4.5
    2-methyl-cyclohexyl acetate 0.6
    tetrabutyl urea 0.84
    diisobutyl methanol 0.12
    2-phenylethanol 1.19
    styrene 0.28
    dioctyl adipate 0.77
    dimethyl sulfate 21.29
    ethyl butyrate 0.74
    methyl lactate 9.47
    butyl lactate 1.72
    diethyl carbonate 0.53
    propanediol butyl ether 5.11
    triethyl orthoformate 0.86
    p-tert-butyltoluene 0.18
    methyl 4-tert-butylbenzoate 2.77
    morpholine 10.48
    tert-butylamine 0.17
    n-dodecanol 0.17
    dimethoxymethane 30.28
    ethylene carbonate 3.31
    cyrene 9.31
    2-ethoxyethyl acetate 3.6
    2-ethylhexyl acetate 0.37
    1,2,4-trichlorobenzene 1.19
    4-methylpyridine 2.78
    dibutyl ether 0.31
    2,6-dimethyl-4-heptanol 0.12
    DEF 4.56
    dimethyl isosorbide 7.36
    tetrachloroethylene 3.15
    eugenol 2.89
    triacetin 3.66
    span 80 3.19
    1,4-butanediol 1.87
    1,1-dichloroethane 1.01
    2-methyl-1-pentanol 0.25
    methyl formate 24.92
    2-methyl-1-butanol 0.3
    n-decane 0.04
    butyronitrile 0.55
    3,7-dimethyl-1-octanol 0.23
    1-chlorooctane 0.15
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.03
    cyclopentanol 1.3
    tetrahydropyran 2.03
    tert-amyl methyl ether 0.5
    2,5,8-trioxanonane 6.69
    1-hexene 0.09
    2-isopropoxyethanol 3.14
    2,2,2-trifluoroethanol 10.42
    methyl butyrate 1.44

    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