Quercetin 3-neohesperidoside

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  • Identifiers

    CAS number
    32453-36-4

    Molecular formula
    C27H30O16

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 81.72%
    Vanilla 25.49%
    Phenolic 25.02%
    Savory 21.7%
    Burnt 21.01%
    Milky 20.32%
    Smoky 18.22%
    Bitter 16.64%
    Sweet 15.9%
    Creamy 15.82%

     

    Flavor
    Bitter 71.37%
    Odorless 37.86%
    Bland 33.47%
    Sweet-like 28.39%
    Very mild 20.97%
    Cedarleaf 20.07%
    Eugenol 19.66%
    Very slight 19.44%
    Parsley 19.36%
    Fenugreek 18.87%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -0.7

    pKa est.
    7.51 (neutral)

    Molecular weight
    610.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5582°C

    Flash point

    • 296.0 ˚C est.

  • Synonyms

    • Quercetin 3-neohesperidoside
    • 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
    • 3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
    • RefChem:1097726
    • 3-((2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
    • quercetin 3-O-neohesperidoside
    • 32453-36-4
    • 29662-79-1
    • 3-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
    • C27H30O16
    • Quercetin-3-O-neohesperidin
    • Quercetin 3-rhamnosylglucoside
    • Quercetin 3-O-rhamnosylglucoside
    • 3-O-Neohesperidoside Quercetin
    • Quercetin-3-O-neohesperidoside
    • SCHEMBL31720515
    • DTXSID70952123
    • HY-N7976
    • Quercetin 3-O-beta-neohesperidoside
    • quercetin-3-O-beta-neohesperidoside
    • MSK174697
    • AKOS040760121
    • 4H-1-Benzopyran-4-one, 3-((O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
    • DA-77285
    • MS-30696
    • quercetin-3-O-rhamnose-(1->2)-glucoside
    • CS-0138909
    • E80608
    • Q63393010
    • quercetin 3-O-rhamnopyranosyl-(1->2)-glucopyranoside
    • 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
    • 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 2-O-(6-deoxyhexopyranosyl)hexopyranoside
    • 32453-36-4

  • Applications

    Quercetin 3-neohesperidoside, CAS 32453-36-4, is a flavonol glycoside commonly considered in natural product research and development. In cosmetics and personal care, it is viewed as a natural antioxidant and can help stabilize color in formulations. In food processing and nutraceuticals, the compound is evaluated as a natural antioxidant source and as a target for analytical method development and quantification. In pharmaceuticals and plant chemistry, it is often used as an analytical standard and a reference material for flavonoid glycoside research. In analytical chemistry, it serves as a reference standard for quantification by LC-MS and HPLC. In agricultural and plant science research, quercetin 3-neohesperidoside is studied as a plant metabolite with roles in plant biology and defense. Any additional applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.24
    methanol 20.28
    isopropanol 3.13
    water 0.18
    ethyl acetate 0.36
    n-propanol 6.85
    acetone 1.72
    n-butanol 2.3
    acetonitrile 0.36
    DMF 30.97
    toluene 0.07
    isobutanol 1.26
    1,4-dioxane 8.66
    methyl acetate 1.09
    THF 13.45
    2-butanone 2.18
    n-pentanol 0.99
    sec-butanol 2.28
    n-hexane 0.01
    ethylene glycol 26.68
    NMP 32.97
    cyclohexane 0.01
    DMSO 56.5
    n-butyl acetate 0.17
    n-octanol 0.61
    chloroform 0.1
    n-propyl acetate 0.21
    acetic acid 19.26
    dichloromethane 0.19
    cyclohexanone 2.13
    propylene glycol 30.91
    isopropyl acetate 0.17
    DMAc 27.65
    2-ethoxyethanol 16.99
    isopentanol 0.59
    n-heptane 0.02
    ethyl formate 1.14
    1,2-dichloroethane 0.21
    n-hexanol 0.39
    2-methoxyethanol 58.53
    isobutyl acetate 0.07
    tetrachloromethane 0.02
    n-pentyl acetate 0.51
    transcutol 16.29
    n-heptanol 0.71
    ethylbenzene 0.02
    MIBK 0.18
    2-propoxyethanol 7.04
    tert-butanol 0.74
    MTBE 0.24
    2-butoxyethanol 5.26
    propionic acid 4.7
    o-xylene 0.04
    formic acid 42.62
    diethyl ether 0.55
    m-xylene 0.03
    p-xylene 0.02
    chlorobenzene 0.03
    dimethyl carbonate 1.24
    n-octane 0.01
    formamide 31.96
    cyclopentanone 5.14
    2-pentanone 0.73
    anisole 0.16
    cyclopentyl methyl ether 0.8
    gamma-butyrolactone 7.36
    1-methoxy-2-propanol 22.62
    pyridine 2.38
    3-pentanone 0.51
    furfural 5.97
    n-dodecane 0.01
    diethylene glycol 14.64
    diisopropyl ether 0.03
    tert-amyl alcohol 0.82
    acetylacetone 1.0
    n-hexadecane 0.01
    acetophenone 0.25
    methyl propionate 1.09
    isopentyl acetate 0.12
    trichloroethylene 0.3
    n-nonanol 0.61
    cyclohexanol 0.88
    benzyl alcohol 0.61
    2-ethylhexanol 0.12
    isooctanol 0.33
    dipropyl ether 0.27
    1,2-dichlorobenzene 0.02
    ethyl lactate 1.02
    propylene carbonate 1.09
    n-methylformamide 17.58
    2-pentanol 0.61
    n-pentane 0.01
    1-propoxy-2-propanol 3.24
    1-methoxy-2-propyl acetate 0.82
    2-(2-methoxypropoxy) propanol 3.38
    mesitylene 0.01
    ε-caprolactone 2.57
    p-cymene 0.02
    epichlorohydrin 5.28
    1,1,1-trichloroethane 0.03
    2-aminoethanol 28.1
    morpholine-4-carbaldehyde 35.71
    sulfolane 17.62
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 2.3
    n-hexyl acetate 0.56
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.57
    sec-butyl acetate 0.09
    tert-butyl acetate 0.16
    decalin 0.0
    glycerin 67.12
    diglyme 9.63
    acrylic acid 7.59
    isopropyl myristate 0.13
    n-butyric acid 2.12
    acetyl acetate 0.17
    di(2-ethylhexyl) phthalate 0.27
    ethyl propionate 0.19
    nitromethane 12.89
    1,2-diethoxyethane 1.14
    benzonitrile 0.14
    trioctyl phosphate 0.25
    1-bromopropane 0.09
    gamma-valerolactone 24.85
    n-decanol 0.36
    triethyl phosphate 0.13
    4-methyl-2-pentanol 0.13
    propionitrile 0.35
    vinylene carbonate 1.07
    1,1,2-trichlorotrifluoroethane 13.23
    DMS 0.48
    cumene 0.01
    2-octanol 0.33
    2-hexanone 0.33
    octyl acetate 0.34
    limonene 0.04
    1,2-dimethoxyethane 7.58
    ethyl orthosilicate 0.12
    tributyl phosphate 0.18
    diacetone alcohol 1.64
    N,N-dimethylaniline 0.12
    acrylonitrile 0.77
    aniline 0.45
    1,3-propanediol 23.52
    bromobenzene 0.01
    dibromomethane 0.07
    1,1,2,2-tetrachloroethane 0.32
    2-methyl-cyclohexyl acetate 0.13
    tetrabutyl urea 0.47
    diisobutyl methanol 0.06
    2-phenylethanol 0.29
    styrene 0.02
    dioctyl adipate 0.37
    dimethyl sulfate 3.08
    ethyl butyrate 0.17
    methyl lactate 5.76
    butyl lactate 1.38
    diethyl carbonate 0.1
    propanediol butyl ether 7.89
    triethyl orthoformate 0.26
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.71
    morpholine 19.78
    tert-butylamine 0.15
    n-dodecanol 0.2
    dimethoxymethane 10.43
    ethylene carbonate 0.73
    cyrene 5.29
    2-ethoxyethyl acetate 1.52
    2-ethylhexyl acetate 0.09
    1,2,4-trichlorobenzene 0.05
    4-methylpyridine 0.64
    dibutyl ether 0.22
    2,6-dimethyl-4-heptanol 0.06
    DEF 2.36
    dimethyl isosorbide 2.74
    tetrachloroethylene 0.22
    eugenol 1.09
    triacetin 1.18
    span 80 3.85
    1,4-butanediol 5.72
    1,1-dichloroethane 0.06
    2-methyl-1-pentanol 0.34
    methyl formate 9.57
    2-methyl-1-butanol 0.89
    n-decane 0.02
    butyronitrile 0.23
    3,7-dimethyl-1-octanol 0.19
    1-chlorooctane 0.07
    1-chlorotetradecane 0.02
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.0
    cyclooctane 0.01
    cyclopentanol 2.54
    tetrahydropyran 2.09
    tert-amyl methyl ether 0.28
    2,5,8-trioxanonane 6.5
    1-hexene 0.03
    2-isopropoxyethanol 3.9
    2,2,2-trifluoroethanol 4.74
    methyl butyrate 0.36

    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