Avenacoside B

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  • Identifiers

    CAS number
    35920-91-3

    Molecular formula
    C57H92O28

    SMILES
    C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@]11CC[C@@](O1)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 66.76%
    Sweet 32.94%
    Woody 23.46%
    Cooling 21.91%
    Milky 17.82%
    Vanilla 17.77%
    Spicy 17.39%
    Mint 17.03%
    Warm 16.22%
    Alcoholic 16.11%

     

    Flavor
    Sweet 47.38%
    Bitter 46.31%
    Fatty 39.95%
    Odorless 37.22%
    Sweet-like 29.76%
    Cauliflower 22.11%
    Metallic 22.09%
    Bland 21.91%
    Alkaline 21.27%
    Mentholic 20.81%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -3.6

    pKa est.
    3.79 (weak acid)

    Molecular weight
    1225.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3761°C

    Flash point

    • 175.78 ˚C est.

  • Synonyms

    • Avenacoside B
    • CHEBI:2938
    • (3beta,22S,25S)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl]oxy}-22,25-epoxyfurost-5-en-26-yl beta-D-glucopyranoside
    • Nuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}-26-O-beta-D-glucopyranoside
    • (3beta,22S,25S)-3-((6-deoxy-alpha-L-mannopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4))-beta-D-glucopyranosyl)oxy)-22,25-epoxyfurost-5-en-26-yl beta-D-glucopyranoside
    • Nuatigenin 3-O-(alpha-L-rhamnopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4))-beta-D-glucopyranoside)-26-O-beta-D-glucopyranoside
    • RefChem:115747
    • nuatigenin 3-O-(alpha-L-rhamnopyranosyl-(1-2)-(beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-4))-beta-D-glucopyranoside)-26-O-beta-D-glucopyranoside
    • (2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-5-((2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-hydroxy-6-(hydroxymethyl)-2-((1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5'-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)spiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxolane)-16-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol
    • 35920-91-3
    • nuatigenin 3-O-{alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside} 26-O-beta-D-glucopyranoside
    • CHEMBL4635475
    • SCHEMBL30379052
    • C08888
    • Q27105893
    • 35920-91-3

  • Applications

    Avenacoside B (CAS 35920-91-3) is a plant-derived steroidal saponin that is typically studied as a natural surfactant/foaming agent in cleaning formulations and cosmetic research; it also serves as a glycoside scaffold for medicinal chemistry and glycoside chemistry in pharmaceutical R&D; it is examined in agricultural science to understand the role of plant metabolites and plant–pest interactions; and it is commonly used as an analytical reference standard for saponin profiling in cereal samples to quantify and identify components.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.69
    methanol 21.96
    isopropanol 0.46
    water 0.37
    ethyl acetate 2.15
    n-propanol 0.93
    acetone 4.15
    n-butanol 0.43
    acetonitrile 2.08
    DMF 52.92
    toluene 0.44
    isobutanol 0.36
    1,4-dioxane 8.15
    methyl acetate 2.8
    THF 11.35
    2-butanone 2.15
    n-pentanol 0.41
    sec-butanol 0.31
    n-hexane 0.01
    ethylene glycol 5.82
    NMP 49.75
    cyclohexane 0.03
    DMSO 61.08
    n-butyl acetate 1.0
    n-octanol 0.88
    chloroform 3.47
    n-propyl acetate 1.14
    acetic acid 32.3
    dichloromethane 4.09
    cyclohexanone 3.3
    propylene glycol 3.22
    isopropyl acetate 1.21
    DMAc 40.1
    2-ethoxyethanol 8.95
    isopentanol 0.26
    n-heptane 0.04
    ethyl formate 3.19
    1,2-dichloroethane 1.56
    n-hexanol 0.39
    2-methoxyethanol 20.6
    isobutyl acetate 0.59
    tetrachloromethane 0.38
    n-pentyl acetate 2.37
    transcutol 20.52
    n-heptanol 0.93
    ethylbenzene 0.19
    MIBK 0.85
    2-propoxyethanol 8.49
    tert-butanol 0.34
    MTBE 0.36
    2-butoxyethanol 8.03
    propionic acid 3.36
    o-xylene 0.34
    formic acid 71.65
    diethyl ether 0.69
    m-xylene 0.32
    p-xylene 0.24
    chlorobenzene 0.65
    dimethyl carbonate 8.83
    n-octane 0.03
    formamide 49.11
    cyclopentanone 8.4
    2-pentanone 1.52
    anisole 1.3
    cyclopentyl methyl ether 1.91
    gamma-butyrolactone 16.76
    1-methoxy-2-propanol 8.92
    pyridine 5.12
    3-pentanone 1.42
    furfural 28.35
    n-dodecane 0.02
    diethylene glycol 13.18
    diisopropyl ether 0.14
    tert-amyl alcohol 0.31
    acetylacetone 7.43
    n-hexadecane 0.03
    acetophenone 2.33
    methyl propionate 3.67
    isopentyl acetate 0.79
    trichloroethylene 6.24
    n-nonanol 0.93
    cyclohexanol 0.37
    benzyl alcohol 1.69
    2-ethylhexanol 0.25
    isooctanol 0.58
    dipropyl ether 0.71
    1,2-dichlorobenzene 0.88
    ethyl lactate 2.76
    propylene carbonate 6.5
    n-methylformamide 25.03
    2-pentanol 0.19
    n-pentane 0.02
    1-propoxy-2-propanol 4.31
    1-methoxy-2-propyl acetate 4.55
    2-(2-methoxypropoxy) propanol 6.16
    mesitylene 0.18
    ε-caprolactone 4.53
    p-cymene 0.22
    epichlorohydrin 13.0
    1,1,1-trichloroethane 0.8
    2-aminoethanol 5.29
    morpholine-4-carbaldehyde 55.26
    sulfolane 40.22
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.77
    n-hexyl acetate 2.31
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 9.32
    sec-butyl acetate 0.57
    tert-butyl acetate 1.22
    decalin 0.02
    glycerin 16.08
    diglyme 20.9
    acrylic acid 9.76
    isopropyl myristate 0.54
    n-butyric acid 2.7
    acetyl acetate 3.76
    di(2-ethylhexyl) phthalate 1.4
    ethyl propionate 1.22
    nitromethane 64.29
    1,2-diethoxyethane 2.67
    benzonitrile 1.63
    trioctyl phosphate 0.87
    1-bromopropane 0.31
    gamma-valerolactone 36.76
    n-decanol 0.53
    triethyl phosphate 1.0
    4-methyl-2-pentanol 0.15
    propionitrile 0.93
    vinylene carbonate 10.08
    1,1,2-trichlorotrifluoroethane 35.11
    DMS 3.45
    cumene 0.14
    2-octanol 0.46
    2-hexanone 0.9
    octyl acetate 1.15
    limonene 0.26
    1,2-dimethoxyethane 10.12
    ethyl orthosilicate 0.84
    tributyl phosphate 0.74
    diacetone alcohol 3.14
    N,N-dimethylaniline 1.08
    acrylonitrile 3.17
    aniline 1.03
    1,3-propanediol 3.78
    bromobenzene 0.56
    dibromomethane 1.23
    1,1,2,2-tetrachloroethane 3.61
    2-methyl-cyclohexyl acetate 0.98
    tetrabutyl urea 1.46
    diisobutyl methanol 0.16
    2-phenylethanol 1.58
    styrene 0.25
    dioctyl adipate 1.59
    dimethyl sulfate 23.38
    ethyl butyrate 1.06
    methyl lactate 9.76
    butyl lactate 3.68
    diethyl carbonate 0.82
    propanediol butyl ether 8.53
    triethyl orthoformate 1.34
    p-tert-butyltoluene 0.21
    methyl 4-tert-butylbenzoate 4.97
    morpholine 8.05
    tert-butylamine 0.1
    n-dodecanol 0.31
    dimethoxymethane 21.76
    ethylene carbonate 5.05
    cyrene 13.4
    2-ethoxyethyl acetate 7.55
    2-ethylhexyl acetate 0.64
    1,2,4-trichlorobenzene 1.43
    4-methylpyridine 2.61
    dibutyl ether 0.47
    2,6-dimethyl-4-heptanol 0.16
    DEF 4.77
    dimethyl isosorbide 12.33
    tetrachloroethylene 2.87
    eugenol 5.79
    triacetin 7.69
    span 80 5.86
    1,4-butanediol 1.78
    1,1-dichloroethane 0.75
    2-methyl-1-pentanol 0.24
    methyl formate 23.67
    2-methyl-1-butanol 0.27
    n-decane 0.05
    butyronitrile 0.57
    3,7-dimethyl-1-octanol 0.42
    1-chlorooctane 0.25
    1-chlorotetradecane 0.08
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 0.79
    tetrahydropyran 1.42
    tert-amyl methyl ether 0.41
    2,5,8-trioxanonane 13.06
    1-hexene 0.05
    2-isopropoxyethanol 3.54
    2,2,2-trifluoroethanol 16.93
    methyl butyrate 1.5

    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