3,4',7-Trihydroxyflavylium

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  • Identifiers

    CAS number
    23130-31-6

    Molecular formula
    C15H11O4+

    SMILES
    C1=CC(=CC=C1C2=C(C=C3C=CC(=CC3=[O+]2)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 74.83%
    Burnt 39.53%
    Medicinal 39.41%
    Smoky 33.86%
    Odorless 33.26%
    Animal 28.08%
    Meaty 26.34%
    Fruity 25.44%
    Spicy 25.21%
    Vanilla 22.79%

     

    Flavor
    Bitter 93.07%
    Very strong 22.39%
    Indole 21.78%
    Sweet-like 20.38%
    Flat 20.27%
    Nitrile 20.18%
    Moth ball 20.16%
    Rotten 20.14%
    Cedarleaf 20.03%
    Naphthelene 19.83%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    11.25 (strong base)

    Molecular weight
    255.24 g/mol

    Flash point

    • 216.67 ˚C est.

  • Synonyms

    • Guibourtinidin
    • 23130-31-6
    • Guibourtinidin ion
    • 3,4',7-Trihydroxyflavylium
    • Flavylium, 3,4',7-trihydroxy-
    • 3,7-Dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium
    • 5K4V6C6T6B
    • UNII-5K4V6C6T6B
    • 1-Benzopyrylium, 3,7-dihydroxy-2-(4-hydroxyphenyl)-
    • 2-(4-hydroxyphenyl)chromenylium-3,7-diol
    • SCHEMBL11182892
    • SCHEMBL29435854
    • 3,4a(2),7-Trihydroxyflavylium
    • DTXSID40607810
    • 3,7-Dihydroxy-2-(4-hydroxyphenyl)chromenylium
    • Q5615373
    • 3,7-Dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium
    • 23130-31-6

  • Applications

    3,4',7-Trihydroxyflavylium, CAS 23130-31-6, can serve as a dye and pigment precursor for coatings, inks, and plastics, providing color in industrial colorants; it also has potential as a pH indicator and analytical reagent in analytical chemistry; it is used as a precursor for the synthesis of more complex flavonoid-like dyes and pigments; it may be used as a cosmetic/personal care colorant with regulatory compliance; and it is being explored for organic electronics and electrochromic materials, including dye-sensitized solar cells (DSSC) and OLEDs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.75
    methanol 0.84
    isopropanol 0.64
    water 0.0
    ethyl acetate 0.21
    n-propanol 1.05
    acetone 0.13
    n-butanol 1.18
    acetonitrile 0.06
    DMF 3.26
    toluene 0.02
    isobutanol 0.58
    1,4-dioxane 1.18
    methyl acetate 0.35
    THF 9.2
    2-butanone 0.92
    n-pentanol 0.76
    sec-butanol 1.44
    n-hexane 0.0
    ethylene glycol 0.75
    NMP 2.15
    cyclohexane 0.0
    DMSO 16.24
    n-butyl acetate 0.95
    n-octanol 0.81
    chloroform 0.0
    n-propyl acetate 0.53
    acetic acid 0.84
    dichloromethane 0.0
    cyclohexanone 0.86
    propylene glycol 1.1
    isopropyl acetate 0.44
    DMAc 12.97
    2-ethoxyethanol 6.7
    isopentanol 1.55
    n-heptane 0.01
    ethyl formate 0.25
    1,2-dichloroethane 0.0
    n-hexanol 1.05
    2-methoxyethanol 12.58
    isobutyl acetate 0.34
    tetrachloromethane 0.0
    n-pentyl acetate 1.13
    transcutol 35.9
    n-heptanol 1.22
    ethylbenzene 0.05
    MIBK 0.82
    2-propoxyethanol 9.08
    tert-butanol 1.57
    MTBE 0.82
    2-butoxyethanol 6.32
    propionic acid 0.63
    o-xylene 0.06
    formic acid 1.05
    diethyl ether 0.12
    m-xylene 0.04
    p-xylene 0.05
    chlorobenzene 0.01
    dimethyl carbonate 0.45
    n-octane 0.0
    formamide 2.48
    cyclopentanone 1.92
    2-pentanone 0.44
    anisole 0.58
    cyclopentyl methyl ether 0.67
    gamma-butyrolactone 2.2
    1-methoxy-2-propanol 9.32
    pyridine 0.46
    3-pentanone 0.22
    furfural 2.31
    n-dodecane 0.01
    diethylene glycol 8.18
    diisopropyl ether 0.09
    tert-amyl alcohol 2.77
    acetylacetone 1.03
    n-hexadecane 0.01
    acetophenone 0.82
    methyl propionate 0.4
    isopentyl acetate 1.69
    trichloroethylene 0.01
    n-nonanol 1.07
    cyclohexanol 0.55
    benzyl alcohol 0.8
    2-ethylhexanol 0.95
    isooctanol 1.19
    dipropyl ether 0.65
    1,2-dichlorobenzene 0.03
    ethyl lactate 1.55
    propylene carbonate 0.7
    n-methylformamide 1.11
    2-pentanol 0.76
    n-pentane 0.0
    1-propoxy-2-propanol 7.57
    1-methoxy-2-propyl acetate 3.7
    2-(2-methoxypropoxy) propanol 9.8
    mesitylene 0.05
    ε-caprolactone 1.48
    p-cymene 0.23
    epichlorohydrin 1.81
    1,1,1-trichloroethane 0.0
    2-aminoethanol 1.77
    morpholine-4-carbaldehyde 6.37
    sulfolane 5.56
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.7
    n-hexyl acetate 1.7
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 13.0
    sec-butyl acetate 0.54
    tert-butyl acetate 1.46
    decalin 0.01
    glycerin 4.59
    diglyme 21.58
    acrylic acid 0.67
    isopropyl myristate 0.97
    n-butyric acid 0.93
    acetyl acetate 0.22
    di(2-ethylhexyl) phthalate 1.23
    ethyl propionate 0.51
    nitromethane 1.28
    1,2-diethoxyethane 3.96
    benzonitrile 0.23
    trioctyl phosphate 0.9
    1-bromopropane 0.0
    gamma-valerolactone 5.91
    n-decanol 0.82
    triethyl phosphate 1.19
    4-methyl-2-pentanol 0.81
    propionitrile 0.16
    vinylene carbonate 0.45
    1,1,2-trichlorotrifluoroethane 3.24
    DMS 1.15
    cumene 0.08
    2-octanol 0.69
    2-hexanone 0.79
    octyl acetate 1.12
    limonene 0.24
    1,2-dimethoxyethane 10.75
    ethyl orthosilicate 1.25
    tributyl phosphate 1.04
    diacetone alcohol 5.53
    N,N-dimethylaniline 0.65
    acrylonitrile 0.3
    aniline 0.28
    1,3-propanediol 3.77
    bromobenzene 0.0
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.02
    2-methyl-cyclohexyl acetate 1.38
    tetrabutyl urea 1.89
    diisobutyl methanol 0.93
    2-phenylethanol 1.4
    styrene 0.03
    dioctyl adipate 1.65
    dimethyl sulfate 1.48
    ethyl butyrate 0.99
    methyl lactate 2.12
    butyl lactate 2.52
    diethyl carbonate 0.67
    propanediol butyl ether 4.88
    triethyl orthoformate 1.69
    p-tert-butyltoluene 0.25
    methyl 4-tert-butylbenzoate 3.26
    morpholine 3.44
    tert-butylamine 0.37
    n-dodecanol 0.59
    dimethoxymethane 2.94
    ethylene carbonate 0.31
    cyrene 4.71
    2-ethoxyethyl acetate 2.71
    2-ethylhexyl acetate 1.05
    1,2,4-trichlorobenzene 0.07
    4-methylpyridine 0.31
    dibutyl ether 1.06
    2,6-dimethyl-4-heptanol 0.93
    DEF 1.43
    dimethyl isosorbide 11.38
    tetrachloroethylene 0.02
    eugenol 4.15
    triacetin 2.51
    span 80 4.83
    1,4-butanediol 0.84
    1,1-dichloroethane 0.0
    2-methyl-1-pentanol 1.33
    methyl formate 0.51
    2-methyl-1-butanol 1.5
    n-decane 0.02
    butyronitrile 0.19
    3,7-dimethyl-1-octanol 1.23
    1-chlorooctane 0.11
    1-chlorotetradecane 0.06
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.0
    cyclopentanol 0.59
    tetrahydropyran 0.38
    tert-amyl methyl ether 1.25
    2,5,8-trioxanonane 15.19
    1-hexene 0.01
    2-isopropoxyethanol 3.98
    2,2,2-trifluoroethanol 0.35
    methyl butyrate 0.77

    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