3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride

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  • Identifiers

    CAS number
    16727-30-3

    Molecular formula
    C29H35ClO17

    SMILES
    COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O.[Cl-]

    Safety labels

  • Odor profile

    Fragrance
    Odorless 72.82%
    Vanilla 37.44%
    Sweet 28.67%
    Phenolic 24.22%
    Milky 23.87%
    Creamy 20.18%
    Smoky 20.12%
    Savory 20.06%
    Balsamic 19.31%
    Burnt 17.57%

     

    Flavor
    Bitter 69.34%
    Odorless 37.31%
    Bland 36.44%
    Sweet-like 29.54%
    Very mild 21.35%
    Eugenol 20.33%
    Cedarleaf 20.24%
    Parsley 19.99%
    Very slight 19.69%
    Cauliflower 19.19%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    7.85 (neutral)

    Molecular weight
    691.0 g/mol

    Flash point

    • 308.14 ˚C est.

  • Synonyms

    • 16727-30-3
    • Malvin chloride
    • Malvin(chloride)
    • Malvoside
    • MALVIDIN 3,5-DIGLUCOSIDE
    • Malvidin-3,5-O-diglucoside chloride
    • Malvidin-3,5-diglucoside
    • Malvidin chloride 3,5-diglucoside
    • Malvidin 3,5-di-O-beta-glucopyranoside chloride
    • Malvidin 3,5-diglucoside (chloride)
    • 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride
    • MALVIDIN 3,5-DI-O-GLUCOSIDE
    • Malvinchlorid
    • UNII-I9I120531L
    • Malvidin 3,5-Di-O-glucoside; Malvidin 3,5-Diglucoside; Malvidol 3,5-Diglucoside Chloride; Malvin Chloride; Malvoside; NSC 407312
    • EINECS 240-785-9
    • NSC 407312
    • MALVIDIN DIGLUCOSIDE
    • SCHEMBL316878
    • orb1684430
    • DTXSID80895052
    • Malvidin 3,5-diglucoside chloride
    • 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chromenylium chloride
    • HY-N7900
    • Malvin(chloride), >=90% (HPLC)
    • AKOS030573526
    • FS-7432
    • MM44900
    • CS-0138764
    • NS00053308
    • Malvidin 3,5-di-O-|_-glucopyranoside chloride
    • Malvidin 3,5-di-O-|A-glucopyranoside chloride
    • (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
    • 1-BENZOPYRYLIUM, 3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-, CHLORIDE
    • 3,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-1-BENZOPYRYLIUM CHLORIDE
    • 3-(beta-D-Glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyran-1-ium-5-yl beta-D-glucopyranoside chloride
    • 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1-chromen-1-ylium chloride
    • 16727-30-3

  • Applications

    3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride (CAS 16727-30-3) is primarily used as a dye/pigment intermediate for coatings, inks, and polymeric materials. It is commonly evaluated as a cosmetic colorant or pigment component in personal care products. The compound is investigated as a building block in pharmaceutical/biochemical research for flavonoid-inspired SAR studies. It is also considered for specialty pigment applications in polymers and coatings. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.31
    methanol 1.31
    isopropanol 0.15
    water 0.08
    ethyl acetate 0.03
    n-propanol 0.42
    acetone 0.06
    n-butanol 0.22
    acetonitrile 0.02
    DMF 2.63
    toluene 0.01
    isobutanol 0.11
    1,4-dioxane 0.71
    methyl acetate 0.09
    THF 0.8
    2-butanone 0.13
    n-pentanol 0.1
    sec-butanol 0.21
    n-hexane 0.0
    ethylene glycol 1.83
    NMP 3.83
    cyclohexane 0.0
    DMSO 3.03
    n-butyl acetate 0.02
    n-octanol 0.08
    chloroform 0.02
    n-propyl acetate 0.02
    acetic acid 1.0
    dichloromethane 0.03
    cyclohexanone 0.16
    propylene glycol 2.06
    isopropyl acetate 0.02
    DMAc 2.94
    2-ethoxyethanol 1.46
    isopentanol 0.07
    n-heptane 0.0
    ethyl formate 0.09
    1,2-dichloroethane 0.03
    n-hexanol 0.04
    2-methoxyethanol 4.5
    isobutyl acetate 0.01
    tetrachloromethane 0.01
    n-pentyl acetate 0.06
    transcutol 2.08
    n-heptanol 0.1
    ethylbenzene 0.0
    MIBK 0.02
    2-propoxyethanol 0.76
    tert-butanol 0.06
    MTBE 0.03
    2-butoxyethanol 0.9
    propionic acid 0.44
    o-xylene 0.01
    formic acid 3.98
    diethyl ether 0.05
    m-xylene 0.0
    p-xylene 0.0
    chlorobenzene 0.0
    dimethyl carbonate 0.15
    n-octane 0.0
    formamide 2.7
    cyclopentanone 0.36
    2-pentanone 0.06
    anisole 0.02
    cyclopentyl methyl ether 0.1
    gamma-butyrolactone 0.56
    1-methoxy-2-propanol 1.98
    pyridine 0.2
    3-pentanone 0.05
    furfural 0.65
    n-dodecane 0.0
    diethylene glycol 1.57
    diisopropyl ether 0.0
    tert-amyl alcohol 0.09
    acetylacetone 0.06
    n-hexadecane 0.0
    acetophenone 0.03
    methyl propionate 0.12
    isopentyl acetate 0.01
    trichloroethylene 0.05
    n-nonanol 0.08
    cyclohexanol 0.11
    benzyl alcohol 0.07
    2-ethylhexanol 0.02
    isooctanol 0.05
    dipropyl ether 0.04
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.13
    propylene carbonate 0.11
    n-methylformamide 1.48
    2-pentanol 0.07
    n-pentane 0.0
    1-propoxy-2-propanol 0.38
    1-methoxy-2-propyl acetate 0.08
    2-(2-methoxypropoxy) propanol 0.46
    mesitylene 0.0
    ε-caprolactone 0.26
    p-cymene 0.0
    epichlorohydrin 0.46
    1,1,1-trichloroethane 0.0
    2-aminoethanol 1.84
    morpholine-4-carbaldehyde 3.97
    sulfolane 1.79
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.19
    n-hexyl acetate 0.06
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 0.9
    sec-butyl acetate 0.01
    tert-butyl acetate 0.02
    decalin 0.0
    glycerin 6.59
    diglyme 1.54
    acrylic acid 0.77
    isopropyl myristate 0.01
    n-butyric acid 0.23
    acetyl acetate 0.02
    di(2-ethylhexyl) phthalate 0.03
    ethyl propionate 0.03
    nitromethane 0.72
    1,2-diethoxyethane 0.12
    benzonitrile 0.01
    trioctyl phosphate 0.03
    1-bromopropane 0.01
    gamma-valerolactone 2.03
    n-decanol 0.04
    triethyl phosphate 0.02
    4-methyl-2-pentanol 0.02
    propionitrile 0.04
    vinylene carbonate 0.12
    1,1,2-trichlorotrifluoroethane 1.88
    DMS 0.06
    cumene 0.0
    2-octanol 0.05
    2-hexanone 0.03
    octyl acetate 0.04
    limonene 0.01
    1,2-dimethoxyethane 0.79
    ethyl orthosilicate 0.02
    tributyl phosphate 0.02
    diacetone alcohol 0.15
    N,N-dimethylaniline 0.02
    acrylonitrile 0.08
    aniline 0.05
    1,3-propanediol 1.76
    bromobenzene 0.0
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.06
    2-methyl-cyclohexyl acetate 0.02
    tetrabutyl urea 0.05
    diisobutyl methanol 0.01
    2-phenylethanol 0.03
    styrene 0.0
    dioctyl adipate 0.04
    dimethyl sulfate 0.43
    ethyl butyrate 0.02
    methyl lactate 0.71
    butyl lactate 0.2
    diethyl carbonate 0.02
    propanediol butyl ether 1.15
    triethyl orthoformate 0.04
    p-tert-butyltoluene 0.0
    methyl 4-tert-butylbenzoate 0.11
    morpholine 1.67
    tert-butylamine 0.02
    n-dodecanol 0.02
    dimethoxymethane 0.87
    ethylene carbonate 0.09
    cyrene 0.66
    2-ethoxyethyl acetate 0.17
    2-ethylhexyl acetate 0.01
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.07
    dibutyl ether 0.03
    2,6-dimethyl-4-heptanol 0.01
    DEF 0.28
    dimethyl isosorbide 0.38
    tetrachloroethylene 0.05
    eugenol 0.17
    triacetin 0.14
    span 80 0.49
    1,4-butanediol 0.48
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.04
    methyl formate 0.71
    2-methyl-1-butanol 0.11
    n-decane 0.0
    butyronitrile 0.03
    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 0.23
    tetrahydropyran 0.17
    tert-amyl methyl ether 0.04
    2,5,8-trioxanonane 0.94
    1-hexene 0.0
    2-isopropoxyethanol 0.37
    2,2,2-trifluoroethanol 0.56
    methyl butyrate 0.04

    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