Ononin

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  • Identifiers

    CAS number
    486-62-4

    Molecular formula
    C22H22O9

    SMILES
    COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 53.47%
    Vanilla 48.67%
    Odorless 46.07%
    Phenolic 29.16%
    Creamy 26.76%
    Powdery 25.87%
    Balsamic 24.62%
    Spicy 23.58%
    Bitter 23.32%
    Milky 23.21%

     

    Flavor
    Bitter 89.2%
    Bland 28.26%
    Odorless 24.45%
    Sweet-like 23.99%
    Cedarleaf 20.19%
    Lovage 19.66%
    Parsley 19.65%
    Ethyl benzoate 19.07%
    Naphthalic 18.95%
    Eugenol 18.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.17 (neutral)

    Molecular weight
    430.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2221°C

    Flash point

    • 268.58 ˚C est.

  • Synonyms

    • Ononin
    • 486-62-4
    • Formononetin glucoside
    • Formononetin 7-O-glucoside
    • 4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside
    • Formononetin-7-O-beta-D-glucopyranoside
    • Z0Z637970U
    • CHEBI:7775
    • DTXSID70964089
    • 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
    • 3-(4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
    • RefChem:43648
    • DTXCID501391801
    • 3-(4-methoxyphenyl)-7-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one
    • formononetin-7-O-glucoside
    • 4H-1-Benzopyran-4-one,7-(b-D-glucopyranosyloxy)-3-(4-methoxyphenyl)-
    • 3-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
    • Formononetin 7-O-beta-D-glucopyranoside
    • 3-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
    • 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside
    • MFCD03225479
    • UNII-Z0Z637970U
    • Ononin (Standard)
    • Formononetin 7-glucoside
    • ONONIN [USP-RS]
    • ONONIN [MI]
    • Glucosyl-7-O-Formononetin
    • formononetin-7-O-glycoside
    • MLS002473151
    • SCHEMBL240476
    • CHEMBL465980
    • MEGxp0_000395
    • orb1300255
    • formononetin 7-O-beta-glucoside
    • ACon1_000463
    • HY-N0270R
    • formononetin-7-o-beta-d-glucoside
    • formononetin 7-O-beta-D-glycoside
    • formononetin-7-O-beta-D-glycoside
    • HMS2225H24
    • Ononin, >=99.0% (TLC)
    • HY-N0270
    • BDBM50409313
    • MSK158711
    • s9113
    • AKOS037514760
    • CCG-269009
    • CS-3719
    • EBC-616406
    • FO65770
    • FORMONONETIN 7-O-beta-D-GLUCOSIDE
    • NCGC00169054-01
    • NCGC00169054-02
    • 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
    • AS-72370
    • Formononetin-7-O-beta-D-glucoside/ononin
    • SMR001397243
    • FORMONONETIN 7-O-.BETA.-D-GLUCOSIDE
    • NS00097646
    • ONONIN (CONSTITUENT OF ASTRAGALUS) [DSC]
    • FORMONONETIN 7-O-.BETA.-D-GLUCOPYRANOSIDE
    • Q7094502
    • BRD-K86699891-001-01-1
    • Ononin, United States Pharmacopeia (USP) Reference Standard
    • 7-(.BETA.-GLUCOSYLOXY)-3-(4-METHOXYPHENYL)ISOFLAVONE
    • 7-HYDROXY-4'-METHOXYISOFLAVONE-7-O-.BETA.-D-GLUCOSIDE
    • 3-(4-Methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside
    • 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl .beta.-D-glucopyranoside
    • 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-methoxyphenyl)-
    • 486-62-4

  • Applications

    Ononin (CAS 486-62-4) is a glycosylated isoflavone (formononetin 7-O-beta-D-glucoside) that is primarily used in research and analytical contexts. It serves as a reference standard and analytical model for isoflavone glycosides in natural product chemistry and plant metabolite profiling (LC-MS and HPLC methods). It is often employed as a synthetic intermediate or starting material for the preparation of glycosylated isoflavones and related derivatives in pharmaceutical and nutraceutical research. It may be evaluated for biological activity related to phytoestrogens and antioxidant properties in vitro, and is used to study glycosylation enzymes and metabolism. Applications are mainly in pharmaceutical/nutraceutical research, analytical chemistry, and natural product synthesis, with use governed by local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.5
    methanol 1.39
    isopropanol 1.2
    water 0.03
    ethyl acetate 0.11
    n-propanol 1.85
    acetone 1.42
    n-butanol 1.0
    acetonitrile 0.17
    DMF 11.66
    toluene 0.07
    isobutanol 0.6
    1,4-dioxane 4.43
    methyl acetate 0.3
    THF 19.34
    2-butanone 1.17
    n-pentanol 0.53
    sec-butanol 1.02
    n-hexane 0.01
    ethylene glycol 3.86
    NMP 5.32
    cyclohexane 0.01
    DMSO 60.49
    n-butyl acetate 0.05
    n-octanol 0.41
    chloroform 0.04
    n-propyl acetate 0.08
    acetic acid 3.46
    dichloromethane 0.06
    cyclohexanone 1.47
    propylene glycol 3.64
    isopropyl acetate 0.08
    DMAc 14.05
    2-ethoxyethanol 6.99
    isopentanol 0.47
    n-heptane 0.02
    ethyl formate 0.24
    1,2-dichloroethane 0.09
    n-hexanol 0.18
    2-methoxyethanol 16.07
    isobutyl acetate 0.04
    tetrachloromethane 0.01
    n-pentyl acetate 0.22
    transcutol 11.58
    n-heptanol 0.42
    ethylbenzene 0.03
    MIBK 0.2
    2-propoxyethanol 2.55
    tert-butanol 0.61
    MTBE 0.19
    2-butoxyethanol 2.27
    propionic acid 0.86
    o-xylene 0.05
    formic acid 5.69
    diethyl ether 0.23
    m-xylene 0.05
    p-xylene 0.04
    chlorobenzene 0.02
    dimethyl carbonate 0.37
    n-octane 0.01
    formamide 7.1
    cyclopentanone 3.75
    2-pentanone 0.46
    anisole 0.15
    cyclopentyl methyl ether 0.69
    gamma-butyrolactone 2.41
    1-methoxy-2-propanol 7.45
    pyridine 1.22
    3-pentanone 0.32
    furfural 1.94
    n-dodecane 0.01
    diethylene glycol 4.47
    diisopropyl ether 0.03
    tert-amyl alcohol 0.57
    acetylacetone 0.73
    n-hexadecane 0.01
    acetophenone 0.21
    methyl propionate 0.31
    isopentyl acetate 0.06
    trichloroethylene 0.14
    n-nonanol 0.5
    cyclohexanol 0.64
    benzyl alcohol 0.45
    2-ethylhexanol 0.09
    isooctanol 0.28
    dipropyl ether 0.21
    1,2-dichlorobenzene 0.02
    ethyl lactate 0.29
    propylene carbonate 0.29
    n-methylformamide 3.57
    2-pentanol 0.37
    n-pentane 0.01
    1-propoxy-2-propanol 1.28
    1-methoxy-2-propyl acetate 0.29
    2-(2-methoxypropoxy) propanol 2.32
    mesitylene 0.03
    ε-caprolactone 0.94
    p-cymene 0.03
    epichlorohydrin 2.9
    1,1,1-trichloroethane 0.02
    2-aminoethanol 4.55
    morpholine-4-carbaldehyde 8.74
    sulfolane 7.02
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 1.5
    n-hexyl acetate 0.33
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.04
    sec-butyl acetate 0.05
    tert-butyl acetate 0.13
    decalin 0.0
    glycerin 10.38
    diglyme 7.42
    acrylic acid 1.22
    isopropyl myristate 0.14
    n-butyric acid 0.57
    acetyl acetate 0.08
    di(2-ethylhexyl) phthalate 0.21
    ethyl propionate 0.08
    nitromethane 3.65
    1,2-diethoxyethane 0.88
    benzonitrile 0.11
    trioctyl phosphate 0.16
    1-bromopropane 0.04
    gamma-valerolactone 9.33
    n-decanol 0.32
    triethyl phosphate 0.09
    4-methyl-2-pentanol 0.13
    propionitrile 0.17
    vinylene carbonate 0.25
    1,1,2-trichlorotrifluoroethane 3.85
    DMS 0.2
    cumene 0.02
    2-octanol 0.25
    2-hexanone 0.25
    octyl acetate 0.23
    limonene 0.04
    1,2-dimethoxyethane 5.63
    ethyl orthosilicate 0.1
    tributyl phosphate 0.14
    diacetone alcohol 1.06
    N,N-dimethylaniline 0.15
    acrylonitrile 0.32
    aniline 0.33
    1,3-propanediol 6.03
    bromobenzene 0.01
    dibromomethane 0.03
    1,1,2,2-tetrachloroethane 0.15
    2-methyl-cyclohexyl acetate 0.1
    tetrabutyl urea 0.42
    diisobutyl methanol 0.07
    2-phenylethanol 0.22
    styrene 0.03
    dioctyl adipate 0.31
    dimethyl sulfate 0.98
    ethyl butyrate 0.07
    methyl lactate 1.15
    butyl lactate 0.48
    diethyl carbonate 0.05
    propanediol butyl ether 2.51
    triethyl orthoformate 0.15
    p-tert-butyltoluene 0.03
    methyl 4-tert-butylbenzoate 0.59
    morpholine 9.05
    tert-butylamine 0.13
    n-dodecanol 0.2
    dimethoxymethane 4.77
    ethylene carbonate 0.2
    cyrene 2.41
    2-ethoxyethyl acetate 0.57
    2-ethylhexyl acetate 0.04
    1,2,4-trichlorobenzene 0.04
    4-methylpyridine 0.4
    dibutyl ether 0.27
    2,6-dimethyl-4-heptanol 0.07
    DEF 1.0
    dimethyl isosorbide 2.11
    tetrachloroethylene 0.12
    eugenol 0.84
    triacetin 0.57
    span 80 1.64
    1,4-butanediol 1.79
    1,1-dichloroethane 0.03
    2-methyl-1-pentanol 0.3
    methyl formate 1.87
    2-methyl-1-butanol 0.6
    n-decane 0.02
    butyronitrile 0.14
    3,7-dimethyl-1-octanol 0.2
    1-chlorooctane 0.08
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 1.4
    tetrahydropyran 1.36
    tert-amyl methyl ether 0.21
    2,5,8-trioxanonane 5.27
    1-hexene 0.03
    2-isopropoxyethanol 2.15
    2,2,2-trifluoroethanol 1.02
    methyl butyrate 0.15

    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