Avenacin B-2

Overview IFRA Request a quote

  • Identifiers

    CAS number
    90547-93-6

    Molecular formula
    C54H80O20

    SMILES
    C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7)(C)C=O)C)O)C)O4)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 58.78%
    Woody 34.18%
    Sweet 30.12%
    Spicy 30.0%
    Cooling 27.79%
    Mint 24.18%
    Balsamic 24.15%
    Warm 20.51%
    Amber 20.11%
    Dry 19.53%

     

    Flavor
    Bitter 69.61%
    Fatty 29.58%
    Sweet-like 26.69%
    Odorless 26.16%
    Sweet 24.3%
    Bland 24.17%
    Cedarleaf 22.27%
    Metallic 21.93%
    Naphthalic 20.86%
    Patchouli 20.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    3.14 (weak acid)

    Molecular weight
    1049.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    2391°C

    Flash point

    • 196.07 ˚C est.

  • Synonyms

    • Avenacin B-2
    • 90547-93-6
    • [(1S,3R,5R,6R,9S,11R,14R,15S,17S,18S,20S,21R,23R)-21-formyl-17-hydroxy-9-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate
    • C08927
    • CHEBI:2936
    • DTXSID60331665
    • Q27105891
    • 3beta-{[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16beta-hydroxy-30-oxo-12beta-12,13-epoxyoleanan-21beta-yl benzoate
    • 90547-93-6

  • Applications

    Avenacin B-2 (CAS 90547-93-6) is a triterpenoid glycoside saponin isolated from oats. Because of its surface-active properties, it can function as a natural surfactant and emulsifier in cosmetics and personal care formulations and in household cleaning products. Its antifungal activity observed in oat roots points to potential use as a natural crop-protection component in agricultural research. In industrial manufacturing, it may be evaluated as a biosurfactant additive or processing aid for emulsion systems. The compound is also of interest in pharmaceutical and research contexts as a bioactive glycoside, with applications in formulation studies subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.9
    methanol 6.63
    isopropanol 0.3
    water 0.05
    ethyl acetate 1.16
    n-propanol 0.49
    acetone 3.82
    n-butanol 0.23
    acetonitrile 1.51
    DMF 27.85
    toluene 0.25
    isobutanol 0.2
    1,4-dioxane 4.89
    methyl acetate 2.0
    THF 9.09
    2-butanone 1.75
    n-pentanol 0.25
    sec-butanol 0.19
    n-hexane 0.01
    ethylene glycol 2.5
    NMP 21.87
    cyclohexane 0.02
    DMSO 37.38
    n-butyl acetate 0.56
    n-octanol 0.37
    chloroform 1.91
    n-propyl acetate 0.79
    acetic acid 15.71
    dichloromethane 2.08
    cyclohexanone 2.29
    propylene glycol 1.8
    isopropyl acetate 0.75
    DMAc 21.23
    2-ethoxyethanol 4.65
    isopentanol 0.15
    n-heptane 0.02
    ethyl formate 1.55
    1,2-dichloroethane 0.89
    n-hexanol 0.2
    2-methoxyethanol 8.44
    isobutyl acetate 0.41
    tetrachloromethane 0.2
    n-pentyl acetate 1.17
    transcutol 7.87
    n-heptanol 0.39
    ethylbenzene 0.12
    MIBK 0.6
    2-propoxyethanol 3.82
    tert-butanol 0.27
    MTBE 0.27
    2-butoxyethanol 3.37
    propionic acid 1.82
    o-xylene 0.18
    formic acid 16.62
    diethyl ether 0.39
    m-xylene 0.17
    p-xylene 0.16
    chlorobenzene 0.4
    dimethyl carbonate 4.24
    n-octane 0.01
    formamide 14.31
    cyclopentanone 7.01
    2-pentanone 1.07
    anisole 0.95
    cyclopentyl methyl ether 1.03
    gamma-butyrolactone 10.38
    1-methoxy-2-propanol 4.41
    pyridine 3.27
    3-pentanone 0.94
    furfural 14.0
    n-dodecane 0.01
    diethylene glycol 6.17
    diisopropyl ether 0.09
    tert-amyl alcohol 0.22
    acetylacetone 5.19
    n-hexadecane 0.01
    acetophenone 1.63
    methyl propionate 1.94
    isopentyl acetate 0.47
    trichloroethylene 3.49
    n-nonanol 0.4
    cyclohexanol 0.19
    benzyl alcohol 1.09
    2-ethylhexanol 0.12
    isooctanol 0.26
    dipropyl ether 0.39
    1,2-dichlorobenzene 0.47
    ethyl lactate 1.52
    propylene carbonate 3.28
    n-methylformamide 10.11
    2-pentanol 0.11
    n-pentane 0.01
    1-propoxy-2-propanol 2.01
    1-methoxy-2-propyl acetate 2.39
    2-(2-methoxypropoxy) propanol 2.77
    mesitylene 0.09
    ε-caprolactone 2.4
    p-cymene 0.11
    epichlorohydrin 8.06
    1,1,1-trichloroethane 0.53
    2-aminoethanol 2.38
    morpholine-4-carbaldehyde 22.42
    sulfolane 24.81
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.28
    n-hexyl acetate 1.11
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.94
    sec-butyl acetate 0.39
    tert-butyl acetate 0.83
    decalin 0.01
    glycerin 6.84
    diglyme 8.68
    acrylic acid 5.26
    isopropyl myristate 0.3
    n-butyric acid 1.34
    acetyl acetate 2.16
    di(2-ethylhexyl) phthalate 0.7
    ethyl propionate 0.73
    nitromethane 33.13
    1,2-diethoxyethane 1.39
    benzonitrile 0.95
    trioctyl phosphate 0.42
    1-bromopropane 0.16
    gamma-valerolactone 20.98
    n-decanol 0.23
    triethyl phosphate 0.52
    4-methyl-2-pentanol 0.08
    propionitrile 0.62
    vinylene carbonate 4.56
    1,1,2-trichlorotrifluoroethane 15.58
    DMS 1.8
    cumene 0.08
    2-octanol 0.2
    2-hexanone 0.74
    octyl acetate 0.56
    limonene 0.13
    1,2-dimethoxyethane 5.88
    ethyl orthosilicate 0.42
    tributyl phosphate 0.35
    diacetone alcohol 1.96
    N,N-dimethylaniline 0.69
    acrylonitrile 2.07
    aniline 0.56
    1,3-propanediol 1.8
    bromobenzene 0.35
    dibromomethane 0.66
    1,1,2,2-tetrachloroethane 2.01
    2-methyl-cyclohexyl acetate 0.58
    tetrabutyl urea 0.71
    diisobutyl methanol 0.08
    2-phenylethanol 0.92
    styrene 0.17
    dioctyl adipate 0.81
    dimethyl sulfate 11.31
    ethyl butyrate 0.61
    methyl lactate 4.79
    butyl lactate 1.58
    diethyl carbonate 0.5
    propanediol butyl ether 3.56
    triethyl orthoformate 0.69
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 2.25
    morpholine 4.39
    tert-butylamine 0.07
    n-dodecanol 0.13
    dimethoxymethane 9.74
    ethylene carbonate 2.32
    cyrene 6.49
    2-ethoxyethyl acetate 3.53
    2-ethylhexyl acetate 0.35
    1,2,4-trichlorobenzene 0.88
    4-methylpyridine 1.52
    dibutyl ether 0.23
    2,6-dimethyl-4-heptanol 0.08
    DEF 2.34
    dimethyl isosorbide 5.42
    tetrachloroethylene 1.46
    eugenol 2.65
    triacetin 3.53
    span 80 2.47
    1,4-butanediol 1.01
    1,1-dichloroethane 0.46
    2-methyl-1-pentanol 0.15
    methyl formate 10.24
    2-methyl-1-butanol 0.15
    n-decane 0.02
    butyronitrile 0.37
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.11
    1-chlorotetradecane 0.04
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.48
    tetrahydropyran 0.84
    tert-amyl methyl ether 0.25
    2,5,8-trioxanonane 5.75
    1-hexene 0.03
    2-isopropoxyethanol 2.03
    2,2,2-trifluoroethanol 6.67
    methyl butyrate 0.95

    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