acacetin-8-C-neohesperidoside

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  • Identifiers

    CAS number
    64271-10-9

    Molecular formula
    C28H32O14

    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]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)CO)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 72.26%
    Vanilla 36.19%
    Sweet 34.07%
    Phenolic 25.1%
    Milky 23.0%
    Creamy 20.7%
    Bitter 20.42%
    Savory 19.58%
    Smoky 18.95%
    Burnt 18.2%

     

    Flavor
    Bitter 76.65%
    Odorless 32.45%
    Bland 30.45%
    Sweet-like 27.25%
    Cedarleaf 20.46%
    Parsley 19.46%
    Very slight 19.33%
    Eugenol 19.29%
    Naphthalic 19.2%
    Lovage 19.19%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.6

    pKa est.
    6.03 (neutral)

    Molecular weight
    592.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5568°C

    Flash point

    • 289.35 ˚C est.

  • Synonyms

    • acacetin-8-C-neohesperidoside
    • CHEBI:70626
    • 2''-O-alpha-rhamnosyl-4'-O-methylvitexin
    • (1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]-D-glucitol
    • Acacetin-8-C-alpha-rhamnosyl-(1->2)-beta-glucopyranoside
    • (1S)-1,5-anhydro-2-O-(6-deoxy-alpha-L-mannopyranosyl)-1-(5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-8-yl)-D-glucitol
    • 8-((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)-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
    • 8-[(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]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
    • RefChem:108649
    • 2''-O-a-Rhamnosyl-4'-O-methylvitexin
    • Acacetin-8-C-a-rhamnosyl-(1->2)-b-glucopyranoside
    • Acacetin-8-C-I+--rhamnosyl-(1->2)-I2-glucopyranoside
    • Margaritene
    • 64271-10-9
    • 4H-1-Benzopyran-4-one, 8-[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-
    • orb1680344
    • DTXSID001318266
    • AKOS040763441
    • FS-8387
    • Q27138959
    • 8-[2-O-(6-Deoxy-|A-L-mannopyranosyl)-|A-D-glucopyranosyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
    • 64271-10-9

  • Applications

    acacetin-8-C-neohesperidoside is typically used as an intermediate or scaffold in the synthesis of flavonoid derivatives for pharmaceutical and agrochemical research; in cosmetics and personal care, it is evaluated for antioxidant activity and formulation stabilization; in polymers and plastics, it may serve as an antioxidant/stabilizing additive to improve material longevity; in coatings and inks, it is explored as a natural-origin antioxidant additive to enhance color stability and durability (CAS 64271-10-9).

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.78
    methanol 7.52
    isopropanol 0.25
    water 0.08
    ethyl acetate 0.06
    n-propanol 0.79
    acetone 0.27
    n-butanol 0.34
    acetonitrile 0.07
    DMF 12.44
    toluene 0.02
    isobutanol 0.2
    1,4-dioxane 1.59
    methyl acetate 0.2
    THF 1.82
    2-butanone 0.33
    n-pentanol 0.17
    sec-butanol 0.27
    n-hexane 0.0
    ethylene glycol 6.91
    NMP 13.89
    cyclohexane 0.0
    DMSO 16.16
    n-butyl acetate 0.04
    n-octanol 0.13
    chloroform 0.05
    n-propyl acetate 0.05
    acetic acid 4.39
    dichloromethane 0.08
    cyclohexanone 0.52
    propylene glycol 8.67
    isopropyl acetate 0.03
    DMAc 10.41
    2-ethoxyethanol 3.67
    isopentanol 0.12
    n-heptane 0.0
    ethyl formate 0.23
    1,2-dichloroethane 0.07
    n-hexanol 0.07
    2-methoxyethanol 15.08
    isobutyl acetate 0.02
    tetrachloromethane 0.01
    n-pentyl acetate 0.11
    transcutol 5.75
    n-heptanol 0.16
    ethylbenzene 0.01
    MIBK 0.05
    2-propoxyethanol 1.93
    tert-butanol 0.11
    MTBE 0.04
    2-butoxyethanol 1.79
    propionic acid 1.08
    o-xylene 0.01
    formic acid 16.23
    diethyl ether 0.08
    m-xylene 0.01
    p-xylene 0.01
    chlorobenzene 0.01
    dimethyl carbonate 0.4
    n-octane 0.0
    formamide 9.81
    cyclopentanone 1.1
    2-pentanone 0.13
    anisole 0.04
    cyclopentyl methyl ether 0.15
    gamma-butyrolactone 1.61
    1-methoxy-2-propanol 5.37
    pyridine 0.43
    3-pentanone 0.11
    furfural 1.95
    n-dodecane 0.0
    diethylene glycol 4.99
    diisopropyl ether 0.01
    tert-amyl alcohol 0.14
    acetylacetone 0.24
    n-hexadecane 0.0
    acetophenone 0.08
    methyl propionate 0.23
    isopentyl acetate 0.03
    trichloroethylene 0.13
    n-nonanol 0.13
    cyclohexanol 0.16
    benzyl alcohol 0.15
    2-ethylhexanol 0.03
    isooctanol 0.08
    dipropyl ether 0.05
    1,2-dichlorobenzene 0.01
    ethyl lactate 0.32
    propylene carbonate 0.31
    n-methylformamide 5.05
    2-pentanol 0.09
    n-pentane 0.0
    1-propoxy-2-propanol 0.86
    1-methoxy-2-propyl acetate 0.25
    2-(2-methoxypropoxy) propanol 1.38
    mesitylene 0.01
    ε-caprolactone 0.59
    p-cymene 0.01
    epichlorohydrin 1.2
    1,1,1-trichloroethane 0.01
    2-aminoethanol 6.37
    morpholine-4-carbaldehyde 13.46
    sulfolane 6.9
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.31
    n-hexyl acetate 0.14
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 2.21
    sec-butyl acetate 0.02
    tert-butyl acetate 0.04
    decalin 0.0
    glycerin 27.38
    diglyme 3.87
    acrylic acid 2.39
    isopropyl myristate 0.03
    n-butyric acid 0.49
    acetyl acetate 0.05
    di(2-ethylhexyl) phthalate 0.11
    ethyl propionate 0.05
    nitromethane 3.43
    1,2-diethoxyethane 0.24
    benzonitrile 0.04
    trioctyl phosphate 0.08
    1-bromopropane 0.02
    gamma-valerolactone 6.92
    n-decanol 0.08
    triethyl phosphate 0.05
    4-methyl-2-pentanol 0.03
    propionitrile 0.08
    vinylene carbonate 0.37
    1,1,2-trichlorotrifluoroethane 5.96
    DMS 0.16
    cumene 0.0
    2-octanol 0.06
    2-hexanone 0.08
    octyl acetate 0.08
    limonene 0.01
    1,2-dimethoxyethane 2.04
    ethyl orthosilicate 0.04
    tributyl phosphate 0.06
    diacetone alcohol 0.44
    N,N-dimethylaniline 0.04
    acrylonitrile 0.2
    aniline 0.1
    1,3-propanediol 4.88
    bromobenzene 0.01
    dibromomethane 0.03
    1,1,2,2-tetrachloroethane 0.13
    2-methyl-cyclohexyl acetate 0.04
    tetrabutyl urea 0.17
    diisobutyl methanol 0.02
    2-phenylethanol 0.08
    styrene 0.01
    dioctyl adipate 0.11
    dimethyl sulfate 1.41
    ethyl butyrate 0.04
    methyl lactate 2.09
    butyl lactate 0.46
    diethyl carbonate 0.03
    propanediol butyl ether 2.84
    triethyl orthoformate 0.08
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.29
    morpholine 3.26
    tert-butylamine 0.02
    n-dodecanol 0.04
    dimethoxymethane 2.71
    ethylene carbonate 0.22
    cyrene 2.41
    2-ethoxyethyl acetate 0.37
    2-ethylhexyl acetate 0.02
    1,2,4-trichlorobenzene 0.02
    4-methylpyridine 0.13
    dibutyl ether 0.04
    2,6-dimethyl-4-heptanol 0.02
    DEF 0.58
    dimethyl isosorbide 1.28
    tetrachloroethylene 0.1
    eugenol 0.48
    triacetin 0.43
    span 80 1.42
    1,4-butanediol 1.27
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.08
    methyl formate 2.86
    2-methyl-1-butanol 0.18
    n-decane 0.0
    butyronitrile 0.05
    3,7-dimethyl-1-octanol 0.05
    1-chlorooctane 0.02
    1-chlorotetradecane 0.0
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.39
    tetrahydropyran 0.28
    tert-amyl methyl ether 0.06
    2,5,8-trioxanonane 2.61
    1-hexene 0.01
    2-isopropoxyethanol 0.85
    2,2,2-trifluoroethanol 1.66
    methyl butyrate 0.09

    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