Neodiosmin

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  • Identifiers

    CAS number
    38665-01-9

    Molecular formula
    C28H32O15

    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=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 76.14%
    Vanilla 35.32%
    Sweet 26.25%
    Milky 24.17%
    Phenolic 23.15%
    Savory 21.67%
    Creamy 20.45%
    Burnt 18.65%
    Smoky 18.27%
    Bitter 17.56%

     

    Flavor
    Bitter 72.51%
    Bland 33.99%
    Odorless 33.37%
    Sweet-like 27.88%
    Cedarleaf 20.5%
    Very mild 20.02%
    Eugenol 19.79%
    Parsley 19.78%
    Very slight 19.32%
    Lovage 19.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    7.15 (neutral)

    Molecular weight
    608.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5266°C

    Flash point

    • 281.69 ˚C est.

  • Synonyms

    • Neodiosmin
    • 38665-01-9
    • RefChem:303377
    • 7-((2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
    • 7-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
    • 7-(((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-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
    • Diosmetin-7-neohesperidoside
    • 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
    • Diosmetin-7-O-neohesperidoside
    • 7-[(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-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
    • Neodiosmin (Standard)
    • orb1304723
    • SCHEMBL7027037
    • SCHEMBL29423304
    • SCHEMBL31237260
    • HY-N4122R
    • DTXSID80741565
    • EX-A5254
    • HY-N4122
    • s9322
    • AKOS040750431
    • CCG-270215
    • EBC-616816
    • 7-{[(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-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
    • BS-49445
    • DA-76085
    • OD137876
    • Neohesperidin-Dihydrochalcone EP Impurity B
    • CS-0032135
    • N1161
    • Neohesperidin-dihydrochalcone impurity B CRS
    • Q63395368
    • 4',5-Dihydroxylflavanone-7-O-a-L-rhamnosyl (1?2)-b-D-glucopyranoside
    • 7-[(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-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chromen-4-one
    • 38665-01-9

  • Applications

    Neodiosmin, CAS 38665-01-9, is primarily regarded as an intermediate in the synthesis of related flavonoids used in diosmin-type pharmaceutical drugs, and is often employed as a building block for flavonoid-based APIs such as diosmin/diosmetin. Owing to the antioxidant properties and stabilizing potential of flavonoid derivatives, it is commonly evaluated for cosmetic and personal-care formulations as an antioxidant ingredient or formulation stabilizer. In the polymers and coatings arena, neodiosmin may be investigated as an antioxidant/stabilizing additive to improve the longevity and performance of polymers and coatings. Additionally, it serves as a reference standard in analytical methods and may underpin development of other flavonoid systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.12
    methanol 1.47
    isopropanol 0.06
    water 0.04
    ethyl acetate 0.01
    n-propanol 0.21
    acetone 0.05
    n-butanol 0.11
    acetonitrile 0.01
    DMF 3.45
    toluene 0.01
    isobutanol 0.06
    1,4-dioxane 0.55
    methyl acetate 0.05
    THF 0.56
    2-butanone 0.09
    n-pentanol 0.05
    sec-butanol 0.09
    n-hexane 0.0
    ethylene glycol 2.0
    NMP 4.85
    cyclohexane 0.0
    DMSO 4.4
    n-butyl acetate 0.01
    n-octanol 0.06
    chloroform 0.01
    n-propyl acetate 0.01
    acetic acid 0.89
    dichloromethane 0.02
    cyclohexanone 0.14
    propylene glycol 2.57
    isopropyl acetate 0.01
    DMAc 3.28
    2-ethoxyethanol 1.35
    isopentanol 0.04
    n-heptane 0.0
    ethyl formate 0.06
    1,2-dichloroethane 0.02
    n-hexanol 0.02
    2-methoxyethanol 5.64
    isobutyl acetate 0.01
    tetrachloromethane 0.0
    n-pentyl acetate 0.04
    transcutol 2.77
    n-heptanol 0.07
    ethylbenzene 0.0
    MIBK 0.01
    2-propoxyethanol 0.7
    tert-butanol 0.03
    MTBE 0.01
    2-butoxyethanol 0.87
    propionic acid 0.28
    o-xylene 0.0
    formic acid 4.8
    diethyl ether 0.02
    m-xylene 0.0
    p-xylene 0.0
    chlorobenzene 0.0
    dimethyl carbonate 0.11
    n-octane 0.0
    formamide 2.74
    cyclopentanone 0.3
    2-pentanone 0.04
    anisole 0.01
    cyclopentyl methyl ether 0.06
    gamma-butyrolactone 0.46
    1-methoxy-2-propanol 1.9
    pyridine 0.13
    3-pentanone 0.03
    furfural 0.72
    n-dodecane 0.0
    diethylene glycol 1.81
    diisopropyl ether 0.0
    tert-amyl alcohol 0.05
    acetylacetone 0.06
    n-hexadecane 0.0
    acetophenone 0.02
    methyl propionate 0.06
    isopentyl acetate 0.01
    trichloroethylene 0.03
    n-nonanol 0.06
    cyclohexanol 0.06
    benzyl alcohol 0.05
    2-ethylhexanol 0.01
    isooctanol 0.03
    dipropyl ether 0.02
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.11
    propylene carbonate 0.08
    n-methylformamide 1.42
    2-pentanol 0.03
    n-pentane 0.0
    1-propoxy-2-propanol 0.32
    1-methoxy-2-propyl acetate 0.08
    2-(2-methoxypropoxy) propanol 0.65
    mesitylene 0.0
    ε-caprolactone 0.19
    p-cymene 0.0
    epichlorohydrin 0.37
    1,1,1-trichloroethane 0.0
    2-aminoethanol 2.01
    morpholine-4-carbaldehyde 5.32
    sulfolane 2.32
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.11
    n-hexyl acetate 0.05
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.13
    sec-butyl acetate 0.01
    tert-butyl acetate 0.01
    decalin 0.0
    glycerin 10.82
    diglyme 2.02
    acrylic acid 0.66
    isopropyl myristate 0.01
    n-butyric acid 0.14
    acetyl acetate 0.01
    di(2-ethylhexyl) phthalate 0.04
    ethyl propionate 0.01
    nitromethane 0.81
    1,2-diethoxyethane 0.09
    benzonitrile 0.01
    trioctyl phosphate 0.03
    1-bromopropane 0.01
    gamma-valerolactone 2.39
    n-decanol 0.03
    triethyl phosphate 0.02
    4-methyl-2-pentanol 0.01
    propionitrile 0.02
    vinylene carbonate 0.11
    1,1,2-trichlorotrifluoroethane 2.12
    DMS 0.05
    cumene 0.0
    2-octanol 0.03
    2-hexanone 0.02
    octyl acetate 0.03
    limonene 0.0
    1,2-dimethoxyethane 0.8
    ethyl orthosilicate 0.02
    tributyl phosphate 0.02
    diacetone alcohol 0.14
    N,N-dimethylaniline 0.01
    acrylonitrile 0.05
    aniline 0.03
    1,3-propanediol 1.57
    bromobenzene 0.0
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.04
    2-methyl-cyclohexyl acetate 0.01
    tetrabutyl urea 0.06
    diisobutyl methanol 0.01
    2-phenylethanol 0.02
    styrene 0.0
    dioctyl adipate 0.04
    dimethyl sulfate 0.41
    ethyl butyrate 0.02
    methyl lactate 0.64
    butyl lactate 0.18
    diethyl carbonate 0.01
    propanediol butyl ether 1.34
    triethyl orthoformate 0.03
    p-tert-butyltoluene 0.0
    methyl 4-tert-butylbenzoate 0.12
    morpholine 1.14
    tert-butylamine 0.01
    n-dodecanol 0.02
    dimethoxymethane 0.81
    ethylene carbonate 0.06
    cyrene 0.99
    2-ethoxyethyl acetate 0.14
    2-ethylhexyl acetate 0.01
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.04
    dibutyl ether 0.02
    2,6-dimethyl-4-heptanol 0.01
    DEF 0.18
    dimethyl isosorbide 0.55
    tetrachloroethylene 0.03
    eugenol 0.2
    triacetin 0.16
    span 80 0.62
    1,4-butanediol 0.38
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.03
    methyl formate 0.74
    2-methyl-1-butanol 0.07
    n-decane 0.0
    butyronitrile 0.01
    3,7-dimethyl-1-octanol 0.02
    1-chlorooctane 0.01
    1-chlorotetradecane 0.0
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.13
    tetrahydropyran 0.08
    tert-amyl methyl ether 0.02
    2,5,8-trioxanonane 1.35
    1-hexene 0.0
    2-isopropoxyethanol 0.3
    2,2,2-trifluoroethanol 0.42
    methyl butyrate 0.03

    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