Neobetanin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    71199-29-6

    Molecular formula
    C24H24N2O13

    SMILES
    C1[C@H](N(C2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)/C=C/C4=CC(=NC(=C4)C(=O)O)C(=O)O)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 86.8%
    Savory 25.6%
    Milky 20.26%
    Bitter 17.04%
    Cooked 16.39%
    Cooling 15.38%
    Clean 14.13%
    Meaty 13.57%
    Burnt 13.38%
    Vanilla 12.71%

     

    Flavor
    Bitter 80.25%
    Odorless 52.35%
    Bland 33.21%
    Very mild 27.46%
    Sweet-like 24.16%
    Mild 22.64%
    Nitrile 19.22%
    Yeast 19.19%
    Cedarleaf 19.07%
    Bread crust 18.45%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -0.2

    pKa est.
    3.19 (weak acid)

    Molecular weight
    548.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4411°C

    Flash point

    • 389.3 ˚C est.

  • Synonyms

    • Neobetanin
    • 71199-29-6
    • 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]pyridine-2,6-dicarboxylic acid
    • 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)pyridine-2,6-dicarboxylic acid
    • RefChem:165110
    • SCHEMBL29423298
    • CHEBI:192061
    • DTXSID201318450
    • AT38699
    • XN180400
    • 4-{(E)-2-[(2S)-2-Carboxy-5-(beta-D-glucopyranosyloxy)-6-hydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}pyridine-2,6-dicarboxylic acid
    • 71199-29-6

  • Applications

    Neobetanin is a water-soluble betalain pigment used as a natural colorant in foods and beverages, delivering red to pink hues. It is also employed as a colorant in cosmetics and personal care products. In industrial contexts, it can function as a natural pigment in inks, coatings and printing formulations, and as a natural dye for textiles and specialty fibers. Additionally, neobetanin may offer antioxidant benefits in nutraceuticals and functional foods, and its betalain class can serve as a pH-sensitive color indicator in analytical or formulation-monitoring applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 37.32
    methanol 47.86
    isopropanol 16.3
    water 1.96
    ethyl acetate 3.38
    n-propanol 21.55
    acetone 34.44
    n-butanol 9.46
    acetonitrile 4.93
    DMF 144.08
    toluene 0.24
    isobutanol 4.69
    1,4-dioxane 23.85
    methyl acetate 6.51
    THF 57.73
    2-butanone 17.23
    n-pentanol 3.39
    sec-butanol 8.14
    n-hexane 0.02
    ethylene glycol 55.24
    NMP 72.71
    cyclohexane 0.07
    DMSO 378.37
    n-butyl acetate 0.55
    n-octanol 1.61
    chloroform 0.31
    n-propyl acetate 0.96
    acetic acid 68.69
    dichloromethane 0.51
    cyclohexanone 11.63
    propylene glycol 52.95
    isopropyl acetate 1.15
    DMAc 119.53
    2-ethoxyethanol 62.3
    isopentanol 2.76
    n-heptane 0.05
    ethyl formate 8.21
    1,2-dichloroethane 0.77
    n-hexanol 1.04
    2-methoxyethanol 204.39
    isobutyl acetate 0.19
    tetrachloromethane 0.09
    n-pentyl acetate 1.15
    transcutol 27.23
    n-heptanol 1.58
    ethylbenzene 0.07
    MIBK 1.17
    2-propoxyethanol 19.3
    tert-butanol 5.24
    MTBE 1.08
    2-butoxyethanol 11.82
    propionic acid 14.13
    o-xylene 0.15
    formic acid 130.45
    diethyl ether 2.77
    m-xylene 0.1
    p-xylene 0.08
    chlorobenzene 0.1
    dimethyl carbonate 5.64
    n-octane 0.04
    formamide 167.09
    cyclopentanone 30.34
    2-pentanone 7.45
    anisole 0.5
    cyclopentyl methyl ether 2.65
    gamma-butyrolactone 27.82
    1-methoxy-2-propanol 67.44
    pyridine 7.5
    3-pentanone 3.98
    furfural 18.07
    n-dodecane 0.03
    diethylene glycol 35.35
    diisopropyl ether 0.15
    tert-amyl alcohol 3.54
    acetylacetone 8.82
    n-hexadecane 0.03
    acetophenone 0.83
    methyl propionate 6.3
    isopentyl acetate 0.3
    trichloroethylene 0.93
    n-nonanol 1.6
    cyclohexanol 3.3
    benzyl alcohol 1.57
    2-ethylhexanol 0.26
    isooctanol 0.67
    dipropyl ether 0.85
    1,2-dichlorobenzene 0.06
    ethyl lactate 2.61
    propylene carbonate 3.65
    n-methylformamide 75.6
    2-pentanol 2.42
    n-pentane 0.05
    1-propoxy-2-propanol 6.79
    1-methoxy-2-propyl acetate 1.85
    2-(2-methoxypropoxy) propanol 5.88
    mesitylene 0.05
    ε-caprolactone 8.92
    p-cymene 0.04
    epichlorohydrin 16.86
    1,1,1-trichloroethane 0.14
    2-aminoethanol 66.32
    morpholine-4-carbaldehyde 76.62
    sulfolane 55.44
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 8.55
    n-hexyl acetate 1.39
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 14.39
    sec-butyl acetate 0.35
    tert-butyl acetate 0.78
    decalin 0.01
    glycerin 116.45
    diglyme 22.69
    acrylic acid 19.95
    isopropyl myristate 0.38
    n-butyric acid 10.76
    acetyl acetate 1.31
    di(2-ethylhexyl) phthalate 0.47
    ethyl propionate 0.99
    nitromethane 80.69
    1,2-diethoxyethane 3.22
    benzonitrile 0.53
    trioctyl phosphate 0.56
    1-bromopropane 0.29
    gamma-valerolactone 78.97
    n-decanol 1.08
    triethyl phosphate 0.32
    4-methyl-2-pentanol 0.48
    propionitrile 2.35
    vinylene carbonate 3.23
    1,1,2-trichlorotrifluoroethane 23.52
    DMS 0.94
    cumene 0.04
    2-octanol 0.83
    2-hexanone 1.79
    octyl acetate 0.95
    limonene 0.09
    1,2-dimethoxyethane 35.29
    ethyl orthosilicate 0.29
    tributyl phosphate 0.39
    diacetone alcohol 6.47
    N,N-dimethylaniline 0.38
    acrylonitrile 4.53
    aniline 1.59
    1,3-propanediol 79.91
    bromobenzene 0.05
    dibromomethane 0.2
    1,1,2,2-tetrachloroethane 0.88
    2-methyl-cyclohexyl acetate 0.28
    tetrabutyl urea 1.38
    diisobutyl methanol 0.13
    2-phenylethanol 0.71
    styrene 0.08
    dioctyl adipate 0.84
    dimethyl sulfate 9.71
    ethyl butyrate 0.6
    methyl lactate 15.5
    butyl lactate 2.2
    diethyl carbonate 0.32
    propanediol butyl ether 13.18
    triethyl orthoformate 0.63
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 1.29
    morpholine 47.68
    tert-butylamine 0.81
    n-dodecanol 0.69
    dimethoxymethane 46.05
    ethylene carbonate 2.79
    cyrene 9.05
    2-ethoxyethyl acetate 3.09
    2-ethylhexyl acetate 0.19
    1,2,4-trichlorobenzene 0.14
    4-methylpyridine 2.66
    dibutyl ether 0.77
    2,6-dimethyl-4-heptanol 0.13
    DEF 13.43
    dimethyl isosorbide 4.21
    tetrachloroethylene 0.66
    eugenol 2.03
    triacetin 1.85
    span 80 5.53
    1,4-butanediol 19.6
    1,1-dichloroethane 0.32
    2-methyl-1-pentanol 1.08
    methyl formate 42.31
    2-methyl-1-butanol 3.31
    n-decane 0.06
    butyronitrile 1.93
    3,7-dimethyl-1-octanol 0.43
    1-chlorooctane 0.22
    1-chlorotetradecane 0.08
    n-nonane 0.06
    undecane 0.04
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 9.65
    tetrahydropyran 8.07
    tert-amyl methyl ether 0.99
    2,5,8-trioxanonane 15.03
    1-hexene 0.11
    2-isopropoxyethanol 13.17
    2,2,2-trifluoroethanol 20.34
    methyl butyrate 1.81

    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