Isobetanin

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  • Identifiers

    CAS number
    15121-53-6

    Molecular formula
    C24H26N2O13

    SMILES
    C1[C@@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O

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  • Odor profile

    Fragrance
    Odorless 84.62%
    Savory 26.32%
    Milky 17.79%
    Cooked 16.11%
    Cooling 15.56%
    Bitter 15.51%
    Meaty 15.51%
    Roasted 14.08%
    Burnt 13.86%
    Sweet 13.55%

     

    Flavor
    Bitter 81.53%
    Odorless 45.78%
    Bland 29.62%
    Very mild 26.2%
    Sweet-like 23.22%
    Nitrile 19.09%
    Cedarleaf 19.04%
    Yeast 18.78%
    Taco 18.56%
    Bread crust 18.3%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.3

    pKa est.
    3.97 (weak acid)

    Molecular weight
    550.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4594°C

    Flash point

    • 367.48 ˚C est.

  • Synonyms

    • (15R)-Betanin
    • 0VS94L9GQ0
    • UNII-0VS94L9GQ0
    • Isobetanidin 5-beta-D-glucopyranoside
    • 15121-53-6
    • ISOBETANIDIN 5-.BETA.-D-GLUCOPYRANOSIDE
    • 2,6-Pyridinedicarboxylic acid, 4-(2-((2S)-2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (2R)-
    • 2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,S*))-
    • 2,6-PYRIDINEDICARBOXYLIC ACID, 4-(2-((2S)-2-CARBOXY-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL)ETHENYL)-2,3-DIHYDRO-, (2R)-
    • 2,6-PYRIDINEDICARBOXYLIC ACID, 4-(2-(2-CARBOXY-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-2,3-DIHYDRO-6-HYDROXY-1H-INDOL-1-YL)ETHENYL)-2,3-DIHYDRO-, (S-(R*,S*))-
    • (2R)-4-((E)-2-((2S)-2-carboxy-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-yl)ethenyl)-2,3-dihydropyridine-2,6-dicarboxylic acid
    • (2R)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
    • RefChem:149046
    • DTXCID60373368
    • DTXSID40422525
    • ISOBETANIN
    • 15121-53-6

  • Applications

    Isobetanin is a natural betalain pigment with a red hue, used primarily as a food colorant in processed foods and beverages; it is also employed in cosmetics and personal care as a natural colorant. Additionally, the pigment is being studied and applied as a colorant in inks, coatings, and plastics, and it has potential as a color stabilizer in formulations. Related commercial opportunities include household and cleaning products that require natural coloration, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 32.86
    methanol 48.25
    isopropanol 12.59
    water 1.04
    ethyl acetate 2.75
    n-propanol 16.93
    acetone 32.32
    n-butanol 8.45
    acetonitrile 4.89
    DMF 111.13
    toluene 0.27
    isobutanol 4.14
    1,4-dioxane 21.01
    methyl acetate 5.55
    THF 50.31
    2-butanone 15.03
    n-pentanol 3.2
    sec-butanol 6.29
    n-hexane 0.03
    ethylene glycol 38.7
    NMP 50.86
    cyclohexane 0.08
    DMSO 362.94
    n-butyl acetate 0.44
    n-octanol 1.51
    chloroform 0.58
    n-propyl acetate 0.82
    acetic acid 57.44
    dichloromethane 0.94
    cyclohexanone 11.04
    propylene glycol 36.81
    isopropyl acetate 0.97
    DMAc 85.17
    2-ethoxyethanol 44.22
    isopentanol 2.56
    n-heptane 0.04
    ethyl formate 7.43
    1,2-dichloroethane 1.12
    n-hexanol 0.89
    2-methoxyethanol 142.77
    isobutyl acetate 0.19
    tetrachloromethane 0.12
    n-pentyl acetate 1.03
    transcutol 24.73
    n-heptanol 1.37
    ethylbenzene 0.07
    MIBK 1.1
    2-propoxyethanol 13.98
    tert-butanol 4.12
    MTBE 0.9
    2-butoxyethanol 9.44
    propionic acid 11.64
    o-xylene 0.15
    formic acid 96.13
    diethyl ether 2.43
    m-xylene 0.11
    p-xylene 0.09
    chlorobenzene 0.14
    dimethyl carbonate 4.61
    n-octane 0.04
    formamide 112.98
    cyclopentanone 26.54
    2-pentanone 6.49
    anisole 0.54
    cyclopentyl methyl ether 2.46
    gamma-butyrolactone 22.93
    1-methoxy-2-propanol 45.34
    pyridine 7.87
    3-pentanone 3.56
    furfural 16.58
    n-dodecane 0.03
    diethylene glycol 26.03
    diisopropyl ether 0.14
    tert-amyl alcohol 2.68
    acetylacetone 7.87
    n-hexadecane 0.03
    acetophenone 0.84
    methyl propionate 5.03
    isopentyl acetate 0.25
    trichloroethylene 1.42
    n-nonanol 1.47
    cyclohexanol 3.02
    benzyl alcohol 1.72
    2-ethylhexanol 0.23
    isooctanol 0.61
    dipropyl ether 0.68
    1,2-dichlorobenzene 0.09
    ethyl lactate 2.12
    propylene carbonate 3.17
    n-methylformamide 62.31
    2-pentanol 1.98
    n-pentane 0.05
    1-propoxy-2-propanol 5.02
    1-methoxy-2-propyl acetate 1.44
    2-(2-methoxypropoxy) propanol 5.1
    mesitylene 0.05
    ε-caprolactone 7.3
    p-cymene 0.04
    epichlorohydrin 16.72
    1,1,1-trichloroethane 0.2
    2-aminoethanol 47.4
    morpholine-4-carbaldehyde 60.01
    sulfolane 46.82
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 6.98
    n-hexyl acetate 1.31
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 12.21
    sec-butyl acetate 0.31
    tert-butyl acetate 0.64
    decalin 0.01
    glycerin 79.21
    diglyme 19.33
    acrylic acid 17.17
    isopropyl myristate 0.34
    n-butyric acid 9.12
    acetyl acetate 1.21
    di(2-ethylhexyl) phthalate 0.48
    ethyl propionate 0.86
    nitromethane 63.55
    1,2-diethoxyethane 2.8
    benzonitrile 0.6
    trioctyl phosphate 0.55
    1-bromopropane 0.38
    gamma-valerolactone 64.59
    n-decanol 0.97
    triethyl phosphate 0.28
    4-methyl-2-pentanol 0.43
    propionitrile 2.34
    vinylene carbonate 3.22
    1,1,2-trichlorotrifluoroethane 20.74
    DMS 0.87
    cumene 0.04
    2-octanol 0.72
    2-hexanone 1.62
    octyl acetate 0.85
    limonene 0.08
    1,2-dimethoxyethane 29.52
    ethyl orthosilicate 0.25
    tributyl phosphate 0.4
    diacetone alcohol 4.9
    N,N-dimethylaniline 0.39
    acrylonitrile 4.66
    aniline 1.59
    1,3-propanediol 58.23
    bromobenzene 0.07
    dibromomethane 0.37
    1,1,2,2-tetrachloroethane 1.3
    2-methyl-cyclohexyl acetate 0.25
    tetrabutyl urea 1.23
    diisobutyl methanol 0.11
    2-phenylethanol 0.71
    styrene 0.09
    dioctyl adipate 0.8
    dimethyl sulfate 7.77
    ethyl butyrate 0.47
    methyl lactate 11.99
    butyl lactate 1.93
    diethyl carbonate 0.26
    propanediol butyl ether 11.42
    triethyl orthoformate 0.5
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 1.21
    morpholine 40.27
    tert-butylamine 0.72
    n-dodecanol 0.61
    dimethoxymethane 37.31
    ethylene carbonate 2.57
    cyrene 7.62
    2-ethoxyethyl acetate 2.69
    2-ethylhexyl acetate 0.15
    1,2,4-trichlorobenzene 0.18
    4-methylpyridine 2.76
    dibutyl ether 0.73
    2,6-dimethyl-4-heptanol 0.11
    DEF 10.06
    dimethyl isosorbide 3.71
    tetrachloroethylene 0.9
    eugenol 1.95
    triacetin 1.71
    span 80 4.88
    1,4-butanediol 15.25
    1,1-dichloroethane 0.48
    2-methyl-1-pentanol 1.04
    methyl formate 35.3
    2-methyl-1-butanol 2.93
    n-decane 0.06
    butyronitrile 2.13
    3,7-dimethyl-1-octanol 0.4
    1-chlorooctane 0.22
    1-chlorotetradecane 0.08
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 7.9
    tetrahydropyran 7.48
    tert-amyl methyl ether 0.8
    2,5,8-trioxanonane 12.7
    1-hexene 0.12
    2-isopropoxyethanol 10.21
    2,2,2-trifluoroethanol 15.04
    methyl butyrate 1.65

    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