Agavasaponin E

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  • Identifiers

    CAS number
    58546-19-3

    Molecular formula
    C62H100O31

    SMILES
    CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)C)OC2C(C(C(C(O2)C)O)O)O)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)C)OC1

    Safety labels

  • Odor profile

    Fragrance
    Odorless 69.45%
    Sweet 30.02%
    Woody 22.94%
    Cooling 21.75%
    Vanilla 18.55%
    Milky 18.42%
    Spicy 18.07%
    Savory 17.1%
    Mint 16.5%
    Alcoholic 16.02%

     

    Flavor
    Bitter 48.06%
    Sweet 46.22%
    Fatty 38.66%
    Odorless 35.9%
    Sweet-like 29.59%
    Bland 21.94%
    Cauliflower 21.77%
    Metallic 21.71%
    Alkaline 21.0%
    Mentholic 20.5%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -4.8

    pKa est.
    -29.38 (strong acid)

    Molecular weight
    1341.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3651°C

    Melting point expt.

    • 304 - 308 °C

    Flash point

    • -114.49 ˚C est.

  • Synonyms

    • Agavasaponin E
    • 58546-19-3
    • Agavesaponin E
    • Agaveside E
    • RefChem:110099
    • 7-(2,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl)-7,8-dihydro-5-hydroxy-2,2-dimethyl-2H,6H-benzo(1,2-b:5,4-b')dipyran-6-one, 9ci
    • 7-[2,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl]-7,8-dihydro-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9ci
    • Agavoside E
    • 16-[5-[5-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
    • 16-[5-[5-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
    • orb1983676
    • DTXSID001098236
    • Spirostan-12-one, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a4)-O-6-deoxy-I+/--L-mannopyranosyl-(1a3)-O-[I(2)-D-xylopyranosyl-(1a2)]-O-I(2)-D-glucopyranosyl-(1a4)-O-I(2)-D-glucopyranosyl-(1a4)-I(2)-D-galactopyranosyl)oxy]-, (3I(2),5I+/-,25R)-
    • 58546-19-3

  • Applications

    Agavasaponin E (CAS number: 58546-19-3) is a natural saponin with potential as a surfactant and emulsifier across multiple industries. In cosmetics/personal care and household cleaning products, it can function as a natural surfactant and foaming or emulsifying aid in formulations. It is also being explored as a stabilizer/emulsifier in coatings and inks. In agriculture, it may serve as a spray adjuvant or wetting agent in agrochemical formulations. These applications are based on its surface-active properties and depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.28
    methanol 23.2
    isopropanol 0.67
    water 0.76
    ethyl acetate 2.45
    n-propanol 1.12
    acetone 5.2
    n-butanol 0.5
    acetonitrile 2.22
    DMF 56.5
    toluene 0.54
    isobutanol 0.43
    1,4-dioxane 10.27
    methyl acetate 3.17
    THF 14.89
    2-butanone 2.63
    n-pentanol 0.52
    sec-butanol 0.39
    n-hexane 0.02
    ethylene glycol 7.78
    NMP 61.9
    cyclohexane 0.04
    DMSO 71.07
    n-butyl acetate 1.19
    n-octanol 0.98
    chloroform 3.26
    n-propyl acetate 1.33
    acetic acid 39.16
    dichloromethane 3.73
    cyclohexanone 4.39
    propylene glycol 4.06
    isopropyl acetate 1.44
    DMAc 45.94
    2-ethoxyethanol 10.05
    isopentanol 0.29
    n-heptane 0.04
    ethyl formate 3.48
    1,2-dichloroethane 1.6
    n-hexanol 0.45
    2-methoxyethanol 22.74
    isobutyl acetate 0.68
    tetrachloromethane 0.43
    n-pentyl acetate 2.73
    transcutol 22.88
    n-heptanol 1.07
    ethylbenzene 0.21
    MIBK 0.99
    2-propoxyethanol 9.55
    tert-butanol 0.45
    MTBE 0.41
    2-butoxyethanol 8.82
    propionic acid 4.11
    o-xylene 0.41
    formic acid 78.79
    diethyl ether 0.76
    m-xylene 0.39
    p-xylene 0.29
    chlorobenzene 0.72
    dimethyl carbonate 10.3
    n-octane 0.03
    formamide 54.56
    cyclopentanone 10.9
    2-pentanone 1.77
    anisole 1.29
    cyclopentyl methyl ether 2.35
    gamma-butyrolactone 20.64
    1-methoxy-2-propanol 9.97
    pyridine 5.86
    3-pentanone 1.62
    furfural 32.16
    n-dodecane 0.03
    diethylene glycol 16.34
    diisopropyl ether 0.17
    tert-amyl alcohol 0.36
    acetylacetone 9.49
    n-hexadecane 0.03
    acetophenone 2.71
    methyl propionate 3.98
    isopentyl acetate 0.91
    trichloroethylene 5.93
    n-nonanol 1.04
    cyclohexanol 0.48
    benzyl alcohol 1.98
    2-ethylhexanol 0.27
    isooctanol 0.64
    dipropyl ether 0.77
    1,2-dichlorobenzene 0.91
    ethyl lactate 3.17
    propylene carbonate 7.96
    n-methylformamide 25.57
    2-pentanol 0.24
    n-pentane 0.02
    1-propoxy-2-propanol 4.8
    1-methoxy-2-propyl acetate 5.29
    2-(2-methoxypropoxy) propanol 6.39
    mesitylene 0.22
    ε-caprolactone 5.58
    p-cymene 0.25
    epichlorohydrin 13.62
    1,1,1-trichloroethane 0.81
    2-aminoethanol 6.19
    morpholine-4-carbaldehyde 62.79
    sulfolane 51.85
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.17
    n-hexyl acetate 2.61
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 10.25
    sec-butyl acetate 0.67
    tert-butyl acetate 1.43
    decalin 0.03
    glycerin 19.34
    diglyme 21.72
    acrylic acid 11.7
    isopropyl myristate 0.65
    n-butyric acid 3.24
    acetyl acetate 4.59
    di(2-ethylhexyl) phthalate 1.61
    ethyl propionate 1.29
    nitromethane 67.36
    1,2-diethoxyethane 3.1
    benzonitrile 1.77
    trioctyl phosphate 1.05
    1-bromopropane 0.31
    gamma-valerolactone 44.11
    n-decanol 0.59
    triethyl phosphate 1.1
    4-methyl-2-pentanol 0.17
    propionitrile 0.92
    vinylene carbonate 11.33
    1,1,2-trichlorotrifluoroethane 36.67
    DMS 4.2
    cumene 0.15
    2-octanol 0.53
    2-hexanone 1.13
    octyl acetate 1.38
    limonene 0.29
    1,2-dimethoxyethane 11.01
    ethyl orthosilicate 0.9
    tributyl phosphate 0.89
    diacetone alcohol 3.91
    N,N-dimethylaniline 1.13
    acrylonitrile 3.18
    aniline 1.33
    1,3-propanediol 4.74
    bromobenzene 0.61
    dibromomethane 1.2
    1,1,2,2-tetrachloroethane 3.56
    2-methyl-cyclohexyl acetate 1.07
    tetrabutyl urea 1.8
    diisobutyl methanol 0.18
    2-phenylethanol 1.73
    styrene 0.3
    dioctyl adipate 1.89
    dimethyl sulfate 27.53
    ethyl butyrate 1.16
    methyl lactate 11.43
    butyl lactate 4.26
    diethyl carbonate 0.93
    propanediol butyl ether 9.41
    triethyl orthoformate 1.5
    p-tert-butyltoluene 0.23
    methyl 4-tert-butylbenzoate 5.45
    morpholine 9.85
    tert-butylamine 0.12
    n-dodecanol 0.35
    dimethoxymethane 22.56
    ethylene carbonate 5.73
    cyrene 14.34
    2-ethoxyethyl acetate 8.26
    2-ethylhexyl acetate 0.74
    1,2,4-trichlorobenzene 1.5
    4-methylpyridine 3.0
    dibutyl ether 0.53
    2,6-dimethyl-4-heptanol 0.18
    DEF 5.43
    dimethyl isosorbide 13.18
    tetrachloroethylene 3.01
    eugenol 5.98
    triacetin 8.67
    span 80 6.6
    1,4-butanediol 2.35
    1,1-dichloroethane 0.8
    2-methyl-1-pentanol 0.28
    methyl formate 24.71
    2-methyl-1-butanol 0.3
    n-decane 0.06
    butyronitrile 0.6
    3,7-dimethyl-1-octanol 0.46
    1-chlorooctane 0.26
    1-chlorotetradecane 0.09
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.02
    cyclooctane 0.03
    cyclopentanol 1.07
    tetrahydropyran 1.79
    tert-amyl methyl ether 0.44
    2,5,8-trioxanonane 13.79
    1-hexene 0.07
    2-isopropoxyethanol 4.07
    2,2,2-trifluoroethanol 20.97
    methyl butyrate 1.72

    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