(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol chloride

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  • Identifiers

    CAS number
    39824-82-3

    Molecular formula
    C29H35ClO16

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC)O)OC)O)O)O)O)O)O)O)O.[Cl-]

    Safety labels

  • Odor profile

    Fragrance
    Odorless 72.28%
    Vanilla 38.44%
    Phenolic 26.98%
    Sweet 26.28%
    Milky 24.33%
    Smoky 22.4%
    Savory 21.16%
    Creamy 20.92%
    Burnt 19.97%
    Balsamic 18.82%

     

    Flavor
    Bitter 68.46%
    Bland 36.05%
    Odorless 35.26%
    Sweet-like 28.72%
    Cedarleaf 20.43%
    Eugenol 20.34%
    Parsley 20.09%
    Very mild 19.9%
    Very slight 19.47%
    Cauliflower 19.01%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    8.25 (weak base)

    Molecular weight
    675.0 g/mol

    Flash point

    • 281.36 ˚C est.

  • Synonyms

    • DTXSID201383164
    • 39824-82-3
    • 39824-82-3

  • Applications

    Chemical name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol chloride (CAS number: 39824-82-3) is a complex anthocyanin-type glycoside salt that functions primarily as a colorant and pigment across several industries; in food processing it can be used as a natural colorant for red-to-purple hues, in cosmetics and personal care it may serve as a colorant or pigment in formulations, in coatings and inks it can act as a dye or pigment additive, in polymers and plastics it can be incorporated as a colorant to impart tint to plastics, and in household products it can provide color accents in cleaning and laundry formulations; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.14
    methanol 0.92
    isopropanol 0.07
    water 0.04
    ethyl acetate 0.02
    n-propanol 0.23
    acetone 0.03
    n-butanol 0.13
    acetonitrile 0.01
    DMF 1.68
    toluene 0.0
    isobutanol 0.07
    1,4-dioxane 0.45
    methyl acetate 0.05
    THF 0.49
    2-butanone 0.08
    n-pentanol 0.06
    sec-butanol 0.12
    n-hexane 0.0
    ethylene glycol 1.28
    NMP 2.64
    cyclohexane 0.0
    DMSO 2.21
    n-butyl acetate 0.01
    n-octanol 0.06
    chloroform 0.01
    n-propyl acetate 0.01
    acetic acid 0.61
    dichloromethane 0.02
    cyclohexanone 0.11
    propylene glycol 1.56
    isopropyl acetate 0.01
    DMAc 2.01
    2-ethoxyethanol 1.17
    isopentanol 0.05
    n-heptane 0.0
    ethyl formate 0.05
    1,2-dichloroethane 0.01
    n-hexanol 0.03
    2-methoxyethanol 3.85
    isobutyl acetate 0.01
    tetrachloromethane 0.0
    n-pentyl acetate 0.04
    transcutol 2.07
    n-heptanol 0.08
    ethylbenzene 0.0
    MIBK 0.01
    2-propoxyethanol 0.61
    tert-butanol 0.03
    MTBE 0.01
    2-butoxyethanol 0.81
    propionic acid 0.25
    o-xylene 0.0
    formic acid 2.82
    diethyl ether 0.02
    m-xylene 0.0
    p-xylene 0.0
    chlorobenzene 0.0
    dimethyl carbonate 0.08
    n-octane 0.0
    formamide 1.72
    cyclopentanone 0.22
    2-pentanone 0.03
    anisole 0.01
    cyclopentyl methyl ether 0.06
    gamma-butyrolactone 0.33
    1-methoxy-2-propanol 1.46
    pyridine 0.11
    3-pentanone 0.03
    furfural 0.46
    n-dodecane 0.0
    diethylene glycol 1.3
    diisopropyl ether 0.0
    tert-amyl alcohol 0.06
    acetylacetone 0.04
    n-hexadecane 0.0
    acetophenone 0.02
    methyl propionate 0.06
    isopentyl acetate 0.01
    trichloroethylene 0.03
    n-nonanol 0.06
    cyclohexanol 0.07
    benzyl alcohol 0.05
    2-ethylhexanol 0.01
    isooctanol 0.04
    dipropyl ether 0.02
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.09
    propylene carbonate 0.07
    n-methylformamide 0.93
    2-pentanol 0.04
    n-pentane 0.0
    1-propoxy-2-propanol 0.28
    1-methoxy-2-propyl acetate 0.06
    2-(2-methoxypropoxy) propanol 0.46
    mesitylene 0.0
    ε-caprolactone 0.17
    p-cymene 0.0
    epichlorohydrin 0.3
    1,1,1-trichloroethane 0.0
    2-aminoethanol 1.41
    morpholine-4-carbaldehyde 3.2
    sulfolane 1.28
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.11
    n-hexyl acetate 0.05
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 0.9
    sec-butyl acetate 0.01
    tert-butyl acetate 0.01
    decalin 0.0
    glycerin 5.87
    diglyme 1.48
    acrylic acid 0.47
    isopropyl myristate 0.01
    n-butyric acid 0.14
    acetyl acetate 0.01
    di(2-ethylhexyl) phthalate 0.03
    ethyl propionate 0.01
    nitromethane 0.46
    1,2-diethoxyethane 0.09
    benzonitrile 0.01
    trioctyl phosphate 0.02
    1-bromopropane 0.01
    gamma-valerolactone 1.56
    n-decanol 0.03
    triethyl phosphate 0.02
    4-methyl-2-pentanol 0.01
    propionitrile 0.02
    vinylene carbonate 0.07
    1,1,2-trichlorotrifluoroethane 1.48
    DMS 0.04
    cumene 0.0
    2-octanol 0.04
    2-hexanone 0.02
    octyl acetate 0.03
    limonene 0.0
    1,2-dimethoxyethane 0.63
    ethyl orthosilicate 0.02
    tributyl phosphate 0.02
    diacetone alcohol 0.11
    N,N-dimethylaniline 0.01
    acrylonitrile 0.04
    aniline 0.03
    1,3-propanediol 1.31
    bromobenzene 0.0
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.03
    2-methyl-cyclohexyl acetate 0.01
    tetrabutyl urea 0.04
    diisobutyl methanol 0.01
    2-phenylethanol 0.02
    styrene 0.0
    dioctyl adipate 0.03
    dimethyl sulfate 0.26
    ethyl butyrate 0.01
    methyl lactate 0.47
    butyl lactate 0.16
    diethyl carbonate 0.01
    propanediol butyl ether 1.11
    triethyl orthoformate 0.03
    p-tert-butyltoluene 0.0
    methyl 4-tert-butylbenzoate 0.09
    morpholine 1.07
    tert-butylamine 0.01
    n-dodecanol 0.02
    dimethoxymethane 0.58
    ethylene carbonate 0.05
    cyrene 0.63
    2-ethoxyethyl acetate 0.13
    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 0.16
    dimethyl isosorbide 0.36
    tetrachloroethylene 0.03
    eugenol 0.16
    triacetin 0.12
    span 80 0.46
    1,4-butanediol 0.33
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.03
    methyl formate 0.44
    2-methyl-1-butanol 0.08
    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 0.09
    tert-amyl methyl ether 0.02
    2,5,8-trioxanonane 0.94
    1-hexene 0.0
    2-isopropoxyethanol 0.28
    2,2,2-trifluoroethanol 0.32
    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