Pelargonidin 3-glucoside

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  • Identifiers

    CAS number
    18466-51-8

    Molecular formula
    C21H21ClO10

    SMILES
    C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O.[Cl-]

    Safety labels

  • Odor profile

    Fragrance
    Odorless 69.41%
    Phenolic 40.56%
    Vanilla 31.76%
    Sweet 24.46%
    Smoky 22.92%
    Savory 22.06%
    Burnt 22.06%
    Bitter 21.14%
    Milky 20.26%
    Balsamic 19.73%

     

    Flavor
    Bitter 82.03%
    Odorless 35.49%
    Bland 31.96%
    Sweet-like 26.89%
    Cedarleaf 20.38%
    Eugenol 19.56%
    Parsley 19.55%
    Mild 19.39%
    Lovage 19.18%
    Very slight 19.13%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    8.88 (weak base)

    Molecular weight
    468.8 g/mol

    Flash point

    • 300.84 ˚C est.

  • Synonyms

    • 18466-51-8
    • Pelargonidin 3-glucoside
    • Pelargonidin-3-glucoside
    • 8H1WZY9R6P
    • Pelargonidin-3-glucopyranoside
    • DTXSID00939866
    • 1-Benzopyrylium, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride
    • 3-(beta-D-glucopyranosyloxy)-4',5,7-trihydroxyflavylium chloride
    • (2S,3R,4S,5S,6R)-2-(5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    • RefChem:202530
    • DTXCID201766186
    • 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-chromeniumyl beta-D-glucopyranoside
    • PELARGONIDIN-3-GLUCOSIDE CHLORIDE
    • Callistephin chloride
    • Pelargonidin-3-O-glucoside chloride
    • Callistephin
    • UNII-8H1WZY9R6P
    • PELARGONIDIN 3-GLUCOSIDE CHLORIDE
    • Callistephin (chloride)
    • (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride
    • Pelargonidin 3-Glucoside (>90%)
    • Pelargonidin 3-O-glucoside (chloride)
    • pelargonidin-3-O-glucoside
    • Pelargonidin monoglucoside
    • SCHEMBL316939
    • orb1684335
    • SCHEMBL29991538
    • CHEBI:36122
    • MSK40267
    • PELARGONIDIN 3-MONOGLUCOSIDE
    • Callistephin (chloride), HPLC Grade
    • AKOS030573523
    • PELARGONIDIN 3-GLUCOSIDE [MI]
    • CS-W020785
    • HY-W040045
    • MP58147
    • PELARGONIDIN 3-.BETA.-GLUCOSIDE
    • AS-78470
    • Callistephin chloride, >=95.0% (HPLC)
    • Callistephin chloride, >=97.0% (HPLC)
    • pelargonidin 3-O-beta-D-glucoside chloride
    • G91231
    • PELARGONIDIN 3-.BETA.-D-GLUCOPYRANOSIDE
    • PELARGONIDIN 3-O-.BETA.-D-GLUCOPYRANOSIDE
    • Q27116710
    • 3,4',5,7-TETRAHYDROXYFLAVYLIUM CHLORIDE 3-GLUCOSIDE
    • 3,4',5,7-TETRAHYDROXYFLAVYLIUM CHLORIDE 3-.BETA.-D-GLUCOPYRANOSIDE
    • 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-4',5,7-TRIHYDROXYFLAVYLIUM CHLORIDE
    • 5,7-Dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-3-yl beta-D-glucopyranoside chloride
    • 1-BENZOPYRYLIUM, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-, CHLORIDE
    • 18466-51-8

  • Applications

    Pelargonidin 3-glucoside (CAS 18466-51-8) may be used as a natural colorant and pigment in food processing and beverages; it is also evaluated for cosmetic/personal care colorant applications; it can serve as a natural dye in coatings, inks, and polymer formulations; and its pH-sensitive color properties may be used as a colorimetric indicator in analytical methods or smart packaging.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.0
    methanol 3.82
    isopropanol 0.87
    water 0.11
    ethyl acetate 0.05
    n-propanol 2.19
    acetone 0.41
    n-butanol 0.58
    acetonitrile 0.05
    DMF 10.47
    toluene 0.01
    isobutanol 0.42
    1,4-dioxane 0.95
    methyl acetate 0.13
    THF 2.83
    2-butanone 0.54
    n-pentanol 0.28
    sec-butanol 0.88
    n-hexane 0.0
    ethylene glycol 13.08
    NMP 8.41
    cyclohexane 0.0
    DMSO 39.76
    n-butyl acetate 0.03
    n-octanol 0.21
    chloroform 0.0
    n-propyl acetate 0.04
    acetic acid 5.18
    dichloromethane 0.0
    cyclohexanone 0.45
    propylene glycol 13.23
    isopropyl acetate 0.03
    DMAc 13.23
    2-ethoxyethanol 10.9
    isopentanol 0.22
    n-heptane 0.01
    ethyl formate 0.14
    1,2-dichloroethane 0.01
    n-hexanol 0.13
    2-methoxyethanol 39.08
    isobutyl acetate 0.01
    tetrachloromethane 0.0
    n-pentyl acetate 0.09
    transcutol 9.87
    n-heptanol 0.28
    ethylbenzene 0.01
    MIBK 0.06
    2-propoxyethanol 4.0
    tert-butanol 0.37
    MTBE 0.06
    2-butoxyethanol 3.07
    propionic acid 1.2
    o-xylene 0.01
    formic acid 19.68
    diethyl ether 0.08
    m-xylene 0.01
    p-xylene 0.01
    chlorobenzene 0.0
    dimethyl carbonate 0.2
    n-octane 0.0
    formamide 20.86
    cyclopentanone 1.33
    2-pentanone 0.17
    anisole 0.03
    cyclopentyl methyl ether 0.2
    gamma-butyrolactone 1.47
    1-methoxy-2-propanol 14.26
    pyridine 0.31
    3-pentanone 0.11
    furfural 1.37
    n-dodecane 0.0
    diethylene glycol 9.95
    diisopropyl ether 0.01
    tert-amyl alcohol 0.4
    acetylacetone 0.25
    n-hexadecane 0.0
    acetophenone 0.06
    methyl propionate 0.18
    isopentyl acetate 0.04
    trichloroethylene 0.01
    n-nonanol 0.25
    cyclohexanol 0.25
    benzyl alcohol 0.15
    2-ethylhexanol 0.05
    isooctanol 0.16
    dipropyl ether 0.11
    1,2-dichlorobenzene 0.0
    ethyl lactate 0.34
    propylene carbonate 0.16
    n-methylformamide 5.58
    2-pentanol 0.19
    n-pentane 0.0
    1-propoxy-2-propanol 1.72
    1-methoxy-2-propyl acetate 0.26
    2-(2-methoxypropoxy) propanol 2.44
    mesitylene 0.01
    ε-caprolactone 0.49
    p-cymene 0.01
    epichlorohydrin 0.67
    1,1,1-trichloroethane 0.0
    2-aminoethanol 19.28
    morpholine-4-carbaldehyde 10.76
    sulfolane 5.8
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.48
    n-hexyl acetate 0.12
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.46
    sec-butyl acetate 0.02
    tert-butyl acetate 0.05
    decalin 0.0
    glycerin 35.81
    diglyme 6.54
    acrylic acid 1.8
    isopropyl myristate 0.05
    n-butyric acid 0.51
    acetyl acetate 0.03
    di(2-ethylhexyl) phthalate 0.12
    ethyl propionate 0.04
    nitromethane 3.11
    1,2-diethoxyethane 0.34
    benzonitrile 0.02
    trioctyl phosphate 0.1
    1-bromopropane 0.01
    gamma-valerolactone 7.36
    n-decanol 0.16
    triethyl phosphate 0.06
    4-methyl-2-pentanol 0.06
    propionitrile 0.06
    vinylene carbonate 0.12
    1,1,2-trichlorotrifluoroethane 3.02
    DMS 0.1
    cumene 0.0
    2-octanol 0.13
    2-hexanone 0.09
    octyl acetate 0.1
    limonene 0.01
    1,2-dimethoxyethane 3.47
    ethyl orthosilicate 0.06
    tributyl phosphate 0.08
    diacetone alcohol 0.87
    N,N-dimethylaniline 0.04
    acrylonitrile 0.13
    aniline 0.08
    1,3-propanediol 12.64
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.02
    2-methyl-cyclohexyl acetate 0.05
    tetrabutyl urea 0.25
    diisobutyl methanol 0.03
    2-phenylethanol 0.1
    styrene 0.0
    dioctyl adipate 0.13
    dimethyl sulfate 0.63
    ethyl butyrate 0.05
    methyl lactate 1.84
    butyl lactate 0.46
    diethyl carbonate 0.03
    propanediol butyl ether 3.52
    triethyl orthoformate 0.1
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.4
    morpholine 4.0
    tert-butylamine 0.06
    n-dodecanol 0.09
    dimethoxymethane 3.03
    ethylene carbonate 0.08
    cyrene 2.55
    2-ethoxyethyl acetate 0.26
    2-ethylhexyl acetate 0.02
    1,2,4-trichlorobenzene 0.01
    4-methylpyridine 0.08
    dibutyl ether 0.08
    2,6-dimethyl-4-heptanol 0.03
    DEF 0.51
    dimethyl isosorbide 1.88
    tetrachloroethylene 0.02
    eugenol 0.65
    triacetin 0.33
    span 80 1.81
    1,4-butanediol 2.53
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 0.13
    methyl formate 1.75
    2-methyl-1-butanol 0.32
    n-decane 0.01
    butyronitrile 0.04
    3,7-dimethyl-1-octanol 0.09
    1-chlorooctane 0.02
    1-chlorotetradecane 0.01
    n-nonane 0.01
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.76
    tetrahydropyran 0.32
    tert-amyl methyl ether 0.09
    2,5,8-trioxanonane 4.64
    1-hexene 0.01
    2-isopropoxyethanol 1.93
    2,2,2-trifluoroethanol 1.25
    methyl butyrate 0.07

    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