Delphinidin 3-sambubioside

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  • Identifiers

    CAS number
    53158-73-9

    Molecular formula
    C26H29O16+

    SMILES
    C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O)O)CO)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 80.97%
    Phenolic 28.38%
    Vanilla 22.74%
    Burnt 20.16%
    Savory 19.76%
    Smoky 19.33%
    Milky 17.34%
    Balsamic 15.69%
    Bitter 15.4%
    Sweet 15.33%

     

    Flavor
    Bitter 70.3%
    Odorless 39.73%
    Bland 34.58%
    Sweet-like 29.18%
    Very mild 20.79%
    Cedarleaf 19.81%
    Eugenol 19.48%
    Very slight 19.43%
    Parsley 19.04%
    Patchouli 18.81%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    8.05 (weak base)

    Molecular weight
    597.5 g/mol

    Flash point

    • 306.69 ˚C est.

  • Synonyms

    • Delphinidin 3-sambubioside
    • 53158-73-9
    • DTXSID301343044
    • (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
    • (2S,3R,4S,5R)-2-((2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol
    • RefChem:919818
    • DTXCID601772006
    • Delphinidin 3-O-beta-D-sambubioside
    • delphinidin-3-sambubioside
    • SCHEMBL29949120
    • CHEBI:74810
    • C20491
    • Delphinidin-3-sambubioside chloride (Standard)
    • Q27144921
    • 178275-92-8
    • 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenium-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside
    • 53158-73-9

  • Applications

    Delphinidin 3-sambubioside (CAS 53158-73-9) is a natural anthocyanin pigment used primarily as a colorant in foods and beverages, including confectionery and prepared foods. It is also explored for cosmetic and personal-care formulations as a natural pigment. The compound exhibits antioxidant properties and is commonly evaluated for inclusion in dietary supplements and nutraceuticals as a pigment ingredient. It can serve as a natural dye in coatings, inks, and packaging materials, supporting color options for packaging and print finishing with a natural orientation. In household products, it may be used as a colorant in detergents and cleaners to impart hue while aligning with formulation constraints. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.3
    methanol 2.65
    isopropanol 0.41
    water 0.15
    ethyl acetate 0.06
    n-propanol 1.08
    acetone 0.15
    n-butanol 0.41
    acetonitrile 0.05
    DMF 7.02
    toluene 0.01
    isobutanol 0.22
    1,4-dioxane 1.28
    methyl acetate 0.17
    THF 1.77
    2-butanone 0.28
    n-pentanol 0.15
    sec-butanol 0.43
    n-hexane 0.0
    ethylene glycol 7.37
    NMP 7.99
    cyclohexane 0.0
    DMSO 10.27
    n-butyl acetate 0.03
    n-octanol 0.16
    chloroform 0.01
    n-propyl acetate 0.03
    acetic acid 3.24
    dichloromethane 0.01
    cyclohexanone 0.24
    propylene glycol 9.65
    isopropyl acetate 0.03
    DMAc 7.48
    2-ethoxyethanol 5.09
    isopentanol 0.12
    n-heptane 0.01
    ethyl formate 0.16
    1,2-dichloroethane 0.02
    n-hexanol 0.07
    2-methoxyethanol 19.38
    isobutyl acetate 0.01
    tetrachloromethane 0.0
    n-pentyl acetate 0.11
    transcutol 6.58
    n-heptanol 0.19
    ethylbenzene 0.0
    MIBK 0.03
    2-propoxyethanol 2.28
    tert-butanol 0.12
    MTBE 0.04
    2-butoxyethanol 2.17
    propionic acid 0.95
    o-xylene 0.01
    formic acid 13.53
    diethyl ether 0.09
    m-xylene 0.01
    p-xylene 0.0
    chlorobenzene 0.0
    dimethyl carbonate 0.31
    n-octane 0.0
    formamide 9.19
    cyclopentanone 0.72
    2-pentanone 0.11
    anisole 0.03
    cyclopentyl methyl ether 0.19
    gamma-butyrolactone 1.15
    1-methoxy-2-propanol 8.01
    pyridine 0.36
    3-pentanone 0.09
    furfural 1.2
    n-dodecane 0.0
    diethylene glycol 5.32
    diisopropyl ether 0.01
    tert-amyl alcohol 0.17
    acetylacetone 0.15
    n-hexadecane 0.0
    acetophenone 0.04
    methyl propionate 0.23
    isopentyl acetate 0.02
    trichloroethylene 0.03
    n-nonanol 0.16
    cyclohexanol 0.18
    benzyl alcohol 0.11
    2-ethylhexanol 0.03
    isooctanol 0.09
    dipropyl ether 0.08
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.29
    propylene carbonate 0.17
    n-methylformamide 3.99
    2-pentanol 0.13
    n-pentane 0.0
    1-propoxy-2-propanol 1.13
    1-methoxy-2-propyl acetate 0.22
    2-(2-methoxypropoxy) propanol 1.26
    mesitylene 0.0
    ε-caprolactone 0.42
    p-cymene 0.01
    epichlorohydrin 0.64
    1,1,1-trichloroethane 0.0
    2-aminoethanol 8.13
    morpholine-4-carbaldehyde 10.64
    sulfolane 3.49
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.35
    n-hexyl acetate 0.11
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 2.58
    sec-butyl acetate 0.02
    tert-butyl acetate 0.03
    decalin 0.0
    glycerin 30.55
    diglyme 4.01
    acrylic acid 1.68
    isopropyl myristate 0.03
    n-butyric acid 0.43
    acetyl acetate 0.03
    di(2-ethylhexyl) phthalate 0.06
    ethyl propionate 0.04
    nitromethane 2.34
    1,2-diethoxyethane 0.28
    benzonitrile 0.02
    trioctyl phosphate 0.05
    1-bromopropane 0.01
    gamma-valerolactone 4.94
    n-decanol 0.09
    triethyl phosphate 0.04
    4-methyl-2-pentanol 0.03
    propionitrile 0.06
    vinylene carbonate 0.17
    1,1,2-trichlorotrifluoroethane 2.91
    DMS 0.1
    cumene 0.0
    2-octanol 0.09
    2-hexanone 0.04
    octyl acetate 0.07
    limonene 0.01
    1,2-dimethoxyethane 1.91
    ethyl orthosilicate 0.03
    tributyl phosphate 0.04
    diacetone alcohol 0.4
    N,N-dimethylaniline 0.03
    acrylonitrile 0.14
    aniline 0.09
    1,3-propanediol 6.79
    bromobenzene 0.0
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.03
    2-methyl-cyclohexyl acetate 0.02
    tetrabutyl urea 0.11
    diisobutyl methanol 0.01
    2-phenylethanol 0.06
    styrene 0.0
    dioctyl adipate 0.07
    dimethyl sulfate 0.8
    ethyl butyrate 0.04
    methyl lactate 1.93
    butyl lactate 0.4
    diethyl carbonate 0.02
    propanediol butyl ether 3.3
    triethyl orthoformate 0.08
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.21
    morpholine 3.9
    tert-butylamine 0.03
    n-dodecanol 0.05
    dimethoxymethane 2.5
    ethylene carbonate 0.11
    cyrene 1.54
    2-ethoxyethyl acetate 0.34
    2-ethylhexyl acetate 0.02
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.11
    dibutyl ether 0.06
    2,6-dimethyl-4-heptanol 0.01
    DEF 0.55
    dimethyl isosorbide 0.93
    tetrachloroethylene 0.03
    eugenol 0.37
    triacetin 0.3
    span 80 1.31
    1,4-butanediol 1.36
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.06
    methyl formate 1.66
    2-methyl-1-butanol 0.19
    n-decane 0.01
    butyronitrile 0.04
    3,7-dimethyl-1-octanol 0.04
    1-chlorooctane 0.01
    1-chlorotetradecane 0.0
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.43
    tetrahydropyran 0.29
    tert-amyl methyl ether 0.07
    2,5,8-trioxanonane 2.62
    1-hexene 0.0
    2-isopropoxyethanol 1.04
    2,2,2-trifluoroethanol 1.17
    methyl butyrate 0.06

    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