Isorhamnetin 3-O-neohesperidoside

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  • Identifiers

    CAS number
    55033-90-4

    Molecular formula
    C28H32O16

    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)OC)CO)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 77.09%
    Vanilla 34.41%
    Phenolic 24.76%
    Milky 24.18%
    Sweet 23.2%
    Savory 21.9%
    Burnt 20.32%
    Creamy 20.02%
    Smoky 19.36%
    Caramellic 17.57%

     

    Flavor
    Bitter 71.23%
    Odorless 35.52%
    Bland 34.64%
    Sweet-like 28.19%
    Very mild 20.84%
    Cedarleaf 20.35%
    Eugenol 20.07%
    Parsley 19.91%
    Very slight 19.42%
    Lovage 19.15%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    7.57 (neutral)

    Molecular weight
    624.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5654°C

    Flash point

    • 280.99 ˚C est.

  • Synonyms

    • 55033-90-4
    • isorhamnetin 3-O-neohesperidoside
    • DTXSID201298666
    • RefChem:1087813
    • DTXCID601728809
    • Isorhamnetin-3-O-neohespeidoside
    • Isorhamnetin 3-O-neohesperoside
    • Isorhamnetin-3-O-nehesperidine
    • CALENDOFLAVOSIDE
    • MFCD11042252
    • 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-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
    • Isorhamnetin 3-O-neohesperidin
    • Isorhamnetin 3-O-neohesperidine
    • isorhamnetin-3-neohesperidose
    • Isorhamnetin 3-neohesperoside
    • CHEMBL442566
    • orb1303732
    • Isorhamnetin 3-O-neohespeidoside
    • SCHEMBL31236357
    • EX-A8002M
    • HY-N0778R
    • CHEBI:189462
    • HY-N0778
    • AKOS037514705
    • EBC-102121
    • OC33287
    • 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]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
    • AS-75911
    • DA-54451
    • Isorhamnetin-3-O-neohespeidoside (Standard)
    • CS-0009798
    • 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)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
    • 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
    • 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
    • NCGC00385828-01!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-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
    • 55033-90-4

  • Applications

    Isorhamnetin 3-O-neohesperidoside (CAS 55033-90-4) is a flavonol glycoside found in a range of plant extracts. In industrial practice, it is frequently used as an analytical reference standard for HPLC/LC-MS profiling to identify and quantify flavonoids in botanical materials. It is also studied for antioxidant potential and may be considered a natural functional ingredient or minor additive in cosmetic and personal care formulations. In pharmaceutical and nutraceutical research, the compound can serve as a lead or intermediate in studies of bioactive flavonoids, and in agricultural science it is used for metabolite profiling of plants. Additionally, it may appear in quality-control workflows for plant-derived foods and extracts as part of natural-product screening.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.14
    methanol 6.63
    isopropanol 0.66
    water 0.09
    ethyl acetate 0.12
    n-propanol 1.72
    acetone 0.41
    n-butanol 0.72
    acetonitrile 0.12
    DMF 11.94
    toluene 0.03
    isobutanol 0.41
    1,4-dioxane 3.03
    methyl acetate 0.39
    THF 3.48
    2-butanone 0.64
    n-pentanol 0.35
    sec-butanol 0.69
    n-hexane 0.0
    ethylene glycol 8.52
    NMP 16.17
    cyclohexane 0.01
    DMSO 17.33
    n-butyl acetate 0.07
    n-octanol 0.25
    chloroform 0.07
    n-propyl acetate 0.09
    acetic acid 5.71
    dichloromethane 0.11
    cyclohexanone 0.8
    propylene glycol 10.36
    isopropyl acetate 0.06
    DMAc 12.1
    2-ethoxyethanol 5.58
    isopentanol 0.23
    n-heptane 0.01
    ethyl formate 0.39
    1,2-dichloroethane 0.11
    n-hexanol 0.14
    2-methoxyethanol 18.47
    isobutyl acetate 0.03
    tetrachloromethane 0.01
    n-pentyl acetate 0.23
    transcutol 6.98
    n-heptanol 0.3
    ethylbenzene 0.01
    MIBK 0.07
    2-propoxyethanol 2.74
    tert-butanol 0.22
    MTBE 0.08
    2-butoxyethanol 2.52
    propionic acid 1.76
    o-xylene 0.02
    formic acid 15.66
    diethyl ether 0.17
    m-xylene 0.01
    p-xylene 0.01
    chlorobenzene 0.01
    dimethyl carbonate 0.55
    n-octane 0.0
    formamide 10.63
    cyclopentanone 1.69
    2-pentanone 0.23
    anisole 0.07
    cyclopentyl methyl ether 0.29
    gamma-butyrolactone 2.7
    1-methoxy-2-propanol 7.45
    pyridine 0.83
    3-pentanone 0.19
    furfural 2.63
    n-dodecane 0.0
    diethylene glycol 5.85
    diisopropyl ether 0.01
    tert-amyl alcohol 0.3
    acetylacetone 0.33
    n-hexadecane 0.0
    acetophenone 0.12
    methyl propionate 0.4
    isopentyl acetate 0.06
    trichloroethylene 0.18
    n-nonanol 0.25
    cyclohexanol 0.33
    benzyl alcohol 0.25
    2-ethylhexanol 0.05
    isooctanol 0.15
    dipropyl ether 0.11
    1,2-dichlorobenzene 0.01
    ethyl lactate 0.46
    propylene carbonate 0.48
    n-methylformamide 6.21
    2-pentanol 0.2
    n-pentane 0.01
    1-propoxy-2-propanol 1.27
    1-methoxy-2-propyl acetate 0.35
    2-(2-methoxypropoxy) propanol 1.68
    mesitylene 0.01
    ε-caprolactone 1.04
    p-cymene 0.01
    epichlorohydrin 2.08
    1,1,1-trichloroethane 0.01
    2-aminoethanol 8.44
    morpholine-4-carbaldehyde 15.94
    sulfolane 8.16
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.71
    n-hexyl acetate 0.26
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 2.99
    sec-butyl acetate 0.04
    tert-butyl acetate 0.06
    decalin 0.0
    glycerin 26.98
    diglyme 4.71
    acrylic acid 3.17
    isopropyl myristate 0.05
    n-butyric acid 0.81
    acetyl acetate 0.07
    di(2-ethylhexyl) phthalate 0.15
    ethyl propionate 0.08
    nitromethane 4.23
    1,2-diethoxyethane 0.46
    benzonitrile 0.06
    trioctyl phosphate 0.12
    1-bromopropane 0.04
    gamma-valerolactone 9.35
    n-decanol 0.14
    triethyl phosphate 0.07
    4-methyl-2-pentanol 0.05
    propionitrile 0.14
    vinylene carbonate 0.52
    1,1,2-trichlorotrifluoroethane 7.23
    DMS 0.24
    cumene 0.01
    2-octanol 0.14
    2-hexanone 0.14
    octyl acetate 0.15
    limonene 0.02
    1,2-dimethoxyethane 2.88
    ethyl orthosilicate 0.06
    tributyl phosphate 0.09
    diacetone alcohol 0.64
    N,N-dimethylaniline 0.06
    acrylonitrile 0.32
    aniline 0.17
    1,3-propanediol 7.03
    bromobenzene 0.01
    dibromomethane 0.04
    1,1,2,2-tetrachloroethane 0.19
    2-methyl-cyclohexyl acetate 0.06
    tetrabutyl urea 0.23
    diisobutyl methanol 0.03
    2-phenylethanol 0.12
    styrene 0.01
    dioctyl adipate 0.17
    dimethyl sulfate 1.57
    ethyl butyrate 0.08
    methyl lactate 2.57
    butyl lactate 0.68
    diethyl carbonate 0.05
    propanediol butyl ether 3.59
    triethyl orthoformate 0.13
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.38
    morpholine 6.35
    tert-butylamine 0.05
    n-dodecanol 0.08
    dimethoxymethane 3.6
    ethylene carbonate 0.34
    cyrene 2.71
    2-ethoxyethyl acetate 0.7
    2-ethylhexyl acetate 0.04
    1,2,4-trichlorobenzene 0.03
    4-methylpyridine 0.25
    dibutyl ether 0.09
    2,6-dimethyl-4-heptanol 0.03
    DEF 0.94
    dimethyl isosorbide 1.45
    tetrachloroethylene 0.13
    eugenol 0.59
    triacetin 0.6
    span 80 1.83
    1,4-butanediol 1.89
    1,1-dichloroethane 0.03
    2-methyl-1-pentanol 0.15
    methyl formate 3.36
    2-methyl-1-butanol 0.36
    n-decane 0.01
    butyronitrile 0.09
    3,7-dimethyl-1-octanol 0.08
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.81
    tetrahydropyran 0.63
    tert-amyl methyl ether 0.11
    2,5,8-trioxanonane 3.13
    1-hexene 0.01
    2-isopropoxyethanol 1.42
    2,2,2-trifluoroethanol 1.97
    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