Neoschaftoside

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  • Identifiers

    CAS number
    61328-41-4

    Molecular formula
    C26H28O14

    SMILES
    C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O

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  • Odor profile

    Fragrance
    Odorless 73.18%
    Sweet 32.42%
    Phenolic 31.52%
    Vanilla 30.36%
    Bitter 22.17%
    Burnt 20.92%
    Smoky 20.75%
    Milky 19.3%
    Savory 19.05%
    Caramellic 18.42%

     

    Flavor
    Bitter 79.93%
    Odorless 35.54%
    Bland 29.53%
    Sweet-like 27.25%
    Cedarleaf 19.88%
    Very mild 19.48%
    Very slight 19.09%
    Eugenol 18.87%
    Nitrile 18.84%
    Lovage 18.77%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -2.2

    pKa est.
    5.61 (weak acid)

    Molecular weight
    564.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    5657°C

    Flash point

    • 341.02 ˚C est.

  • Synonyms

    • Neoschaftoside
    • 61328-41-4
    • CHEBI:7513
    • 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
    • apigenin 6-C-beta-D-glucopyranosyl-8-C-beta-L-arabinopyranoside
    • 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one
    • 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)chromen-4-one
    • 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)-8-((2R,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl)chromen-4-one
    • RefChem:165396
    • Apigenin 6-C-b-D-glucopyranosyl-8-C-b-L-arabinopyranoside
    • Apigenin 6-C-I2-D-glucopyranosyl-8-C-I2-L-arabinopyranoside
    • Neoshaftoside
    • C10110
    • orb1680188
    • SCHEMBL29463856
    • DTXSID901317427
    • AKOS040763561
    • FS-7480
    • DA-76094
    • XN161716
    • E89000
    • Q27107518
    • 5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-1-benzopyran-4-one
    • 8-?-L-Arabinopyranosyl-6-?-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
    • 61328-41-4

  • Applications

    Neoschaftoside (CAS 61328-41-4) is a C-glycoside flavonoid found in various plant-derived extracts; in practice, it is commonly used as an analytical standard for HPLC/LC-MS profiling and quantification of botanical samples in phytochemical research. It is also evaluated for biological activity and antioxidant potential, with potential applications in cosmetic and nutraceutical formulations at the research stage. Additionally, neoschaftoside often serves as an intermediate or building block for the synthesis of more complex flavonoids and is considered in quality control of botanical materials and chemotaxonomic profiling of extracts. Applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.07
    methanol 23.25
    isopropanol 0.89
    water 0.19
    ethyl acetate 0.11
    n-propanol 2.41
    acetone 0.86
    n-butanol 0.71
    acetonitrile 0.14
    DMF 25.99
    toluene 0.03
    isobutanol 0.43
    1,4-dioxane 1.82
    methyl acetate 0.33
    THF 2.91
    2-butanone 0.72
    n-pentanol 0.31
    sec-butanol 0.63
    n-hexane 0.0
    ethylene glycol 21.88
    NMP 19.82
    cyclohexane 0.01
    DMSO 34.5
    n-butyl acetate 0.07
    n-octanol 0.18
    chloroform 0.03
    n-propyl acetate 0.07
    acetic acid 10.74
    dichloromethane 0.04
    cyclohexanone 0.76
    propylene glycol 21.95
    isopropyl acetate 0.05
    DMAc 15.89
    2-ethoxyethanol 7.84
    isopentanol 0.2
    n-heptane 0.01
    ethyl formate 0.45
    1,2-dichloroethane 0.06
    n-hexanol 0.14
    2-methoxyethanol 38.0
    isobutyl acetate 0.02
    tetrachloromethane 0.01
    n-pentyl acetate 0.14
    transcutol 7.26
    n-heptanol 0.24
    ethylbenzene 0.01
    MIBK 0.07
    2-propoxyethanol 3.4
    tert-butanol 0.25
    MTBE 0.06
    2-butoxyethanol 2.6
    propionic acid 2.08
    o-xylene 0.02
    formic acid 43.02
    diethyl ether 0.15
    m-xylene 0.01
    p-xylene 0.01
    chlorobenzene 0.01
    dimethyl carbonate 0.55
    n-octane 0.0
    formamide 29.0
    cyclopentanone 1.83
    2-pentanone 0.25
    anisole 0.05
    cyclopentyl methyl ether 0.23
    gamma-butyrolactone 2.63
    1-methoxy-2-propanol 12.49
    pyridine 0.64
    3-pentanone 0.17
    furfural 2.62
    n-dodecane 0.0
    diethylene glycol 9.54
    diisopropyl ether 0.01
    tert-amyl alcohol 0.25
    acetylacetone 0.39
    n-hexadecane 0.0
    acetophenone 0.09
    methyl propionate 0.4
    isopentyl acetate 0.05
    trichloroethylene 0.09
    n-nonanol 0.18
    cyclohexanol 0.25
    benzyl alcohol 0.21
    2-ethylhexanol 0.04
    isooctanol 0.11
    dipropyl ether 0.09
    1,2-dichlorobenzene 0.01
    ethyl lactate 0.49
    propylene carbonate 0.4
    n-methylformamide 12.24
    2-pentanol 0.17
    n-pentane 0.01
    1-propoxy-2-propanol 1.58
    1-methoxy-2-propyl acetate 0.4
    2-(2-methoxypropoxy) propanol 1.66
    mesitylene 0.01
    ε-caprolactone 0.82
    p-cymene 0.01
    epichlorohydrin 1.34
    1,1,1-trichloroethane 0.01
    2-aminoethanol 21.58
    morpholine-4-carbaldehyde 18.46
    sulfolane 8.37
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.47
    n-hexyl acetate 0.15
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 3.08
    sec-butyl acetate 0.03
    tert-butyl acetate 0.06
    decalin 0.0
    glycerin 57.11
    diglyme 4.68
    acrylic acid 3.9
    isopropyl myristate 0.04
    n-butyric acid 0.83
    acetyl acetate 0.07
    di(2-ethylhexyl) phthalate 0.1
    ethyl propionate 0.07
    nitromethane 6.77
    1,2-diethoxyethane 0.29
    benzonitrile 0.05
    trioctyl phosphate 0.1
    1-bromopropane 0.02
    gamma-valerolactone 10.17
    n-decanol 0.11
    triethyl phosphate 0.06
    4-methyl-2-pentanol 0.05
    propionitrile 0.14
    vinylene carbonate 0.43
    1,1,2-trichlorotrifluoroethane 6.57
    DMS 0.18
    cumene 0.0
    2-octanol 0.09
    2-hexanone 0.12
    octyl acetate 0.1
    limonene 0.02
    1,2-dimethoxyethane 2.93
    ethyl orthosilicate 0.05
    tributyl phosphate 0.07
    diacetone alcohol 0.73
    N,N-dimethylaniline 0.04
    acrylonitrile 0.36
    aniline 0.14
    1,3-propanediol 13.48
    bromobenzene 0.0
    dibromomethane 0.02
    1,1,2,2-tetrachloroethane 0.09
    2-methyl-cyclohexyl acetate 0.05
    tetrabutyl urea 0.2
    diisobutyl methanol 0.02
    2-phenylethanol 0.11
    styrene 0.01
    dioctyl adipate 0.13
    dimethyl sulfate 1.62
    ethyl butyrate 0.06
    methyl lactate 3.44
    butyl lactate 0.6
    diethyl carbonate 0.04
    propanediol butyl ether 4.15
    triethyl orthoformate 0.1
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.31
    morpholine 5.13
    tert-butylamine 0.05
    n-dodecanol 0.06
    dimethoxymethane 5.1
    ethylene carbonate 0.27
    cyrene 2.95
    2-ethoxyethyl acetate 0.41
    2-ethylhexyl acetate 0.03
    1,2,4-trichlorobenzene 0.02
    4-methylpyridine 0.18
    dibutyl ether 0.06
    2,6-dimethyl-4-heptanol 0.02
    DEF 0.95
    dimethyl isosorbide 1.48
    tetrachloroethylene 0.08
    eugenol 0.58
    triacetin 0.4
    span 80 1.81
    1,4-butanediol 2.89
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.11
    methyl formate 5.85
    2-methyl-1-butanol 0.28
    n-decane 0.01
    butyronitrile 0.08
    3,7-dimethyl-1-octanol 0.06
    1-chlorooctane 0.02
    1-chlorotetradecane 0.01
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.73
    tetrahydropyran 0.44
    tert-amyl methyl ether 0.07
    2,5,8-trioxanonane 3.14
    1-hexene 0.01
    2-isopropoxyethanol 1.45
    2,2,2-trifluoroethanol 2.76
    methyl butyrate 0.14

    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