Esculentoside A

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  • Identifiers

    CAS number
    65497-07-6

    Molecular formula
    C42H66O16

    SMILES
    C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 57.66%
    Woody 38.13%
    Spicy 29.86%
    Cooling 27.96%
    Sweet 26.55%
    Balsamic 25.4%
    Amber 24.53%
    Mint 23.47%
    Dry 23.43%
    Warm 21.44%

     

    Flavor
    Bitter 66.58%
    Odorless 29.9%
    Fatty 29.58%
    Sweet-like 27.14%
    Sweet 25.41%
    Bland 24.72%
    Cedarleaf 22.42%
    Patchouli 21.22%
    Soil 20.88%
    Naphthalic 20.76%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    2.63 (strong acid)

    Molecular weight
    827.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1727°C

    Flash point

    • 304.32 ˚C est.

  • Synonyms

    • DTXSID201317090
    • Olean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxy-, 29-methyl ester, (2beta,3beta,4alpha,20beta)-
    • Olean-12-ene-28,29-dioic acid, 3-[(4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy]-2,23-dihydroxy-, 29-methyl ester, (2beta,3beta,4alpha,20beta)-
    • RefChem:137846
    • DTXCID501746907
    • 683-197-1
    • 65497-07-6
    • Esculentoside A
    • Olean-12-ene-28,29-dioic acid,3-[(4-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-2,23-dihydroxy-,29-methyl ester, (2b,3b,4a,20b)-
    • JT3XUF9LU9
    • Esculentoside A (Standard)
    • CHEMBL237885
    • orb1303623
    • SCHEMBL29403985
    • EX-A8013P
    • HY-N0632R
    • Phytolaccoside E (Esculentoside A)
    • HY-N0632
    • MFCD27980582
    • s9216
    • AKOS030528255
    • CCG-270513
    • EBC-520241
    • (2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
    • AS-76755
    • CS-0009623
    • NS00093711
    • (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
    • (2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10-(((2S,3R,4R,5R)-3,4-Dihydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12
    • 3beta-[(4-O-beta-D-Glucopyranosyl-beta-D-xylopyranosyl)oxy]-2beta,23-dihydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid
    • Olean-12-ene-28,29-dioic acid, 3-[(4-O-ss-D-glucopyranosyl-ss-D-xylopyranosyl)oxy]-2,23-dihydroxy-, 29-methyl ester, (2ss,3ss,4a,20ss)-; 3-O-(4-O-ss-D-Glucopyranosyl-ss-D-xylopyranosyl)phytolaccagenin; Esculentoside A; Phytolaccagenin, 3-(4-O-ss-D-glucopyranosyl-ss-D-xylopyranoside); Phytolaccasaponin E; Phytolaccoside E
    • 65497-07-6

  • Applications

    Esculentoside A (CAS 65497-07-6) is a natural triterpenoid saponin with surface-active properties that is commonly evaluated as a biodegradable surfactant and emulsifier for cosmetic and personal care formulations, aiding cleansing, foaming, and emulsion stability; it can also serve as a surfactant in household cleaning products; in coatings and inks formulations, it may improve wetting and dispersion; in polymer and plastics processing, it may act as a stabilizer or emulsion additive; and in agricultural formulations it is occasionally explored as a surfactant adjuvant to enhance spray coverage and formulation efficiency.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.54
    methanol 41.27
    isopropanol 0.95
    water 0.15
    ethyl acetate 1.3
    n-propanol 1.67
    acetone 3.26
    n-butanol 0.72
    acetonitrile 0.95
    DMF 47.6
    toluene 0.31
    isobutanol 0.54
    1,4-dioxane 8.58
    methyl acetate 1.82
    THF 13.14
    2-butanone 1.69
    n-pentanol 0.48
    sec-butanol 0.48
    n-hexane 0.01
    ethylene glycol 9.84
    NMP 34.79
    cyclohexane 0.03
    DMSO 44.06
    n-butyl acetate 0.47
    n-octanol 0.47
    chloroform 2.08
    n-propyl acetate 0.52
    acetic acid 27.59
    dichloromethane 2.16
    cyclohexanone 2.42
    propylene glycol 7.05
    isopropyl acetate 0.75
    DMAc 25.14
    2-ethoxyethanol 8.84
    isopentanol 0.37
    n-heptane 0.02
    ethyl formate 2.07
    1,2-dichloroethane 1.03
    n-hexanol 0.4
    2-methoxyethanol 28.85
    isobutyl acetate 0.24
    tetrachloromethane 0.29
    n-pentyl acetate 1.02
    transcutol 11.56
    n-heptanol 0.67
    ethylbenzene 0.11
    MIBK 0.57
    2-propoxyethanol 8.53
    tert-butanol 0.57
    MTBE 0.37
    2-butoxyethanol 5.32
    propionic acid 3.22
    o-xylene 0.23
    formic acid 52.88
    diethyl ether 0.71
    m-xylene 0.21
    p-xylene 0.11
    chlorobenzene 0.3
    dimethyl carbonate 4.94
    n-octane 0.01
    formamide 34.81
    cyclopentanone 6.77
    2-pentanone 1.19
    anisole 0.68
    cyclopentyl methyl ether 1.61
    gamma-butyrolactone 10.89
    1-methoxy-2-propanol 11.91
    pyridine 3.54
    3-pentanone 0.93
    furfural 12.73
    n-dodecane 0.01
    diethylene glycol 15.56
    diisopropyl ether 0.11
    tert-amyl alcohol 0.41
    acetylacetone 4.04
    n-hexadecane 0.01
    acetophenone 1.01
    methyl propionate 2.41
    isopentyl acetate 0.38
    trichloroethylene 3.19
    n-nonanol 0.48
    cyclohexanol 0.46
    benzyl alcohol 1.19
    2-ethylhexanol 0.15
    isooctanol 0.39
    dipropyl ether 0.4
    1,2-dichlorobenzene 0.35
    ethyl lactate 1.51
    propylene carbonate 3.51
    n-methylformamide 21.84
    2-pentanol 0.28
    n-pentane 0.02
    1-propoxy-2-propanol 3.38
    1-methoxy-2-propyl acetate 2.6
    2-(2-methoxypropoxy) propanol 3.11
    mesitylene 0.12
    ε-caprolactone 2.86
    p-cymene 0.09
    epichlorohydrin 9.16
    1,1,1-trichloroethane 0.41
    2-aminoethanol 9.29
    morpholine-4-carbaldehyde 40.27
    sulfolane 26.24
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.79
    n-hexyl acetate 0.97
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.94
    sec-butyl acetate 0.26
    tert-butyl acetate 0.78
    decalin 0.01
    glycerin 25.18
    diglyme 11.36
    acrylic acid 7.72
    isopropyl myristate 0.2
    n-butyric acid 2.46
    acetyl acetate 1.72
    di(2-ethylhexyl) phthalate 0.56
    ethyl propionate 0.57
    nitromethane 29.62
    1,2-diethoxyethane 1.47
    benzonitrile 0.58
    trioctyl phosphate 0.36
    1-bromopropane 0.23
    gamma-valerolactone 26.25
    n-decanol 0.25
    triethyl phosphate 0.36
    4-methyl-2-pentanol 0.17
    propionitrile 0.56
    vinylene carbonate 4.47
    1,1,2-trichlorotrifluoroethane 22.43
    DMS 1.71
    cumene 0.07
    2-octanol 0.28
    2-hexanone 0.5
    octyl acetate 0.43
    limonene 0.12
    1,2-dimethoxyethane 8.31
    ethyl orthosilicate 0.33
    tributyl phosphate 0.29
    diacetone alcohol 2.56
    N,N-dimethylaniline 0.61
    acrylonitrile 1.58
    aniline 0.86
    1,3-propanediol 6.94
    bromobenzene 0.22
    dibromomethane 0.76
    1,1,2,2-tetrachloroethane 2.24
    2-methyl-cyclohexyl acetate 0.4
    tetrabutyl urea 0.56
    diisobutyl methanol 0.1
    2-phenylethanol 1.0
    styrene 0.13
    dioctyl adipate 0.54
    dimethyl sulfate 12.06
    ethyl butyrate 0.43
    methyl lactate 7.75
    butyl lactate 1.78
    diethyl carbonate 0.31
    propanediol butyl ether 5.9
    triethyl orthoformate 0.52
    p-tert-butyltoluene 0.1
    methyl 4-tert-butylbenzoate 2.14
    morpholine 9.72
    tert-butylamine 0.15
    n-dodecanol 0.13
    dimethoxymethane 21.05
    ethylene carbonate 2.56
    cyrene 7.15
    2-ethoxyethyl acetate 3.38
    2-ethylhexyl acetate 0.26
    1,2,4-trichlorobenzene 0.64
    4-methylpyridine 1.57
    dibutyl ether 0.21
    2,6-dimethyl-4-heptanol 0.1
    DEF 3.29
    dimethyl isosorbide 5.51
    tetrachloroethylene 1.96
    eugenol 2.55
    triacetin 2.79
    span 80 3.31
    1,4-butanediol 2.23
    1,1-dichloroethane 0.46
    2-methyl-1-pentanol 0.26
    methyl formate 17.79
    2-methyl-1-butanol 0.37
    n-decane 0.02
    butyronitrile 0.39
    3,7-dimethyl-1-octanol 0.22
    1-chlorooctane 0.1
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.0
    tetrahydropyran 1.44
    tert-amyl methyl ether 0.35
    2,5,8-trioxanonane 6.41
    1-hexene 0.05
    2-isopropoxyethanol 2.88
    2,2,2-trifluoroethanol 9.8
    methyl butyrate 0.77

    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