Betanidine

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  • Identifiers

    CAS number
    2181-76-2

    Molecular formula
    C18H16N2O8

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

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  • Odor profile

    Fragrance
    Odorless 81.26%
    Savory 25.81%
    Cooked 19.61%
    Roasted 17.96%
    Burnt 17.28%
    Meaty 17.08%
    Bitter 16.66%
    Milky 16.12%
    Nutty 13.81%
    Cooling 13.64%

     

    Flavor
    Bitter 76.14%
    Odorless 50.45%
    Very mild 27.1%
    Bland 24.98%
    Mild 20.79%
    Sweet-like 20.73%
    Nitrile 20.03%
    Yeast 19.95%
    Taco 19.73%
    Bread crust 19.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    4.76 (weak acid)

    Molecular weight
    388.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1263°C

    Flash point

    • 354.82 ˚C est.

  • Synonyms

    • RefChem:1079731
    • 2,3-dimethyl-1-(phenylmethyl)guanidine
    • Betanidine
    • Betanidin
    • 2181-76-2
    • 9I2X8A06CQ
    • 2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-
    • UNII-9I2X8A06CQ
    • (2s)-4-[(e)-2-[(2s)-2-carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
    • 2,6-Pyridinedicarboxylic acid, 4-(2-((2S)-2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (2S)-
    • (1E,2S)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-indolium-2-carboxylate
    • (2S)-4-{2-[(2S)-2-carboxy-5,6-dihydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acid
    • CHEBI:3079
    • SCHEMBL29490134
    • DTXSID40944419
    • (2S)-2-Carboxy-1-{2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-indol-1-ium-5-olate
    • 2-Carboxy-1-[2-(2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene)ethylidene]-6-hydroxy-2,3-dihydro-1H-indol-1-ium-5-olate
    • 2181-76-2

  • Applications

    Betanidine (CAS 2181-76-2) may be used as an intermediate in organic synthesis, including pharmaceutical and fine chemical development, serving as a building block for subsequent transformations. It can act as a precursor in the development of specialty polymers and coatings, contributing to materials formulations. In dye and pigment applications for plastics and textiles, it may be evaluated as a synthesis precursor for targeted compounds. In fragrance research, it may be explored as a potential odorant or fragrance component. In laboratory settings, it may be used as an analytical reagent or reference material for method development and analytical validation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.82
    methanol 19.05
    isopropanol 6.37
    water 0.58
    ethyl acetate 0.92
    n-propanol 8.04
    acetone 8.42
    n-butanol 4.15
    acetonitrile 2.2
    DMF 77.38
    toluene 0.13
    isobutanol 2.37
    1,4-dioxane 7.06
    methyl acetate 2.52
    THF 29.87
    2-butanone 6.57
    n-pentanol 1.72
    sec-butanol 3.88
    n-hexane 0.02
    ethylene glycol 16.9
    NMP 25.12
    cyclohexane 0.03
    DMSO 250.61
    n-butyl acetate 0.42
    n-octanol 1.02
    chloroform 0.16
    n-propyl acetate 0.58
    acetic acid 10.17
    dichloromethane 0.23
    cyclohexanone 5.03
    propylene glycol 13.69
    isopropyl acetate 0.44
    DMAc 70.86
    2-ethoxyethanol 29.77
    isopentanol 1.8
    n-heptane 0.02
    ethyl formate 2.83
    1,2-dichloroethane 0.35
    n-hexanol 0.68
    2-methoxyethanol 92.43
    isobutyl acetate 0.13
    tetrachloromethane 0.05
    n-pentyl acetate 0.57
    transcutol 13.1
    n-heptanol 1.06
    ethylbenzene 0.07
    MIBK 0.7
    2-propoxyethanol 12.57
    tert-butanol 3.36
    MTBE 0.49
    2-butoxyethanol 7.68
    propionic acid 4.75
    o-xylene 0.12
    formic acid 31.55
    diethyl ether 0.86
    m-xylene 0.08
    p-xylene 0.09
    chlorobenzene 0.06
    dimethyl carbonate 2.45
    n-octane 0.02
    formamide 58.84
    cyclopentanone 12.04
    2-pentanone 2.4
    anisole 0.42
    cyclopentyl methyl ether 1.27
    gamma-butyrolactone 10.2
    1-methoxy-2-propanol 29.86
    pyridine 3.81
    3-pentanone 1.43
    furfural 7.8
    n-dodecane 0.02
    diethylene glycol 18.03
    diisopropyl ether 0.09
    tert-amyl alcohol 2.25
    acetylacetone 2.8
    n-hexadecane 0.02
    acetophenone 0.68
    methyl propionate 2.29
    isopentyl acetate 0.29
    trichloroethylene 0.51
    n-nonanol 1.07
    cyclohexanol 1.64
    benzyl alcohol 1.09
    2-ethylhexanol 0.23
    isooctanol 0.53
    dipropyl ether 0.59
    1,2-dichlorobenzene 0.05
    ethyl lactate 1.53
    propylene carbonate 1.29
    n-methylformamide 34.37
    2-pentanol 1.08
    n-pentane 0.02
    1-propoxy-2-propanol 4.77
    1-methoxy-2-propyl acetate 1.11
    2-(2-methoxypropoxy) propanol 4.87
    mesitylene 0.05
    ε-caprolactone 3.51
    p-cymene 0.05
    epichlorohydrin 8.59
    1,1,1-trichloroethane 0.08
    2-aminoethanol 24.49
    morpholine-4-carbaldehyde 29.67
    sulfolane 23.86
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.6
    n-hexyl acetate 0.83
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 9.21
    sec-butyl acetate 0.22
    tert-butyl acetate 0.44
    decalin 0.01
    glycerin 35.72
    diglyme 15.56
    acrylic acid 5.88
    isopropyl myristate 0.31
    n-butyric acid 3.09
    acetyl acetate 0.41
    di(2-ethylhexyl) phthalate 0.49
    ethyl propionate 0.63
    nitromethane 18.52
    1,2-diethoxyethane 1.66
    benzonitrile 0.4
    trioctyl phosphate 0.51
    1-bromopropane 0.15
    gamma-valerolactone 28.88
    n-decanol 0.74
    triethyl phosphate 0.37
    4-methyl-2-pentanol 0.35
    propionitrile 1.65
    vinylene carbonate 1.44
    1,1,2-trichlorotrifluoroethane 10.2
    DMS 0.64
    cumene 0.04
    2-octanol 0.57
    2-hexanone 1.08
    octyl acetate 0.62
    limonene 0.07
    1,2-dimethoxyethane 26.23
    ethyl orthosilicate 0.34
    tributyl phosphate 0.44
    diacetone alcohol 3.35
    N,N-dimethylaniline 0.37
    acrylonitrile 3.32
    aniline 0.88
    1,3-propanediol 28.72
    bromobenzene 0.04
    dibromomethane 0.1
    1,1,2,2-tetrachloroethane 0.56
    2-methyl-cyclohexyl acetate 0.25
    tetrabutyl urea 1.33
    diisobutyl methanol 0.14
    2-phenylethanol 0.68
    styrene 0.07
    dioctyl adipate 0.64
    dimethyl sulfate 4.51
    ethyl butyrate 0.44
    methyl lactate 6.31
    butyl lactate 1.44
    diethyl carbonate 0.33
    propanediol butyl ether 6.14
    triethyl orthoformate 0.55
    p-tert-butyltoluene 0.04
    methyl 4-tert-butylbenzoate 1.14
    morpholine 17.42
    tert-butylamine 0.57
    n-dodecanol 0.49
    dimethoxymethane 23.39
    ethylene carbonate 1.17
    cyrene 5.33
    2-ethoxyethyl acetate 1.27
    2-ethylhexyl acetate 0.18
    1,2,4-trichlorobenzene 0.12
    4-methylpyridine 1.56
    dibutyl ether 0.6
    2,6-dimethyl-4-heptanol 0.14
    DEF 5.8
    dimethyl isosorbide 4.05
    tetrachloroethylene 0.38
    eugenol 2.04
    triacetin 0.88
    span 80 3.14
    1,4-butanediol 8.13
    1,1-dichloroethane 0.14
    2-methyl-1-pentanol 0.83
    methyl formate 15.12
    2-methyl-1-butanol 1.93
    n-decane 0.04
    butyronitrile 1.2
    3,7-dimethyl-1-octanol 0.37
    1-chlorooctane 0.15
    1-chlorotetradecane 0.07
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 4.21
    tetrahydropyran 2.95
    tert-amyl methyl ether 0.55
    2,5,8-trioxanonane 10.73
    1-hexene 0.08
    2-isopropoxyethanol 6.6
    2,2,2-trifluoroethanol 4.21
    methyl butyrate 1.2

    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