Oxazolium, 3,4-dimethyl-2-(2-(phenylamino)ethenyl)-, iodide (1:1)

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  • Identifiers

    CAS number
    21034-17-3

    Molecular formula
    C13H15IN2O

    SMILES
    CC1=COC(=[N+]1C)/C=C/NC2=CC=CC=C2.[I-]

    Safety labels

  • Odor profile

    Fragrance
    Roasted 53.8%
    Meaty 53.69%
    Savory 33.0%
    Burnt 32.51%
    Cooked 29.21%
    Spicy 24.98%
    Nutty 23.72%
    Coffee 23.22%
    Sulfurous 23.21%
    Beefy 22.01%

     

    Flavor
    Bitter 57.56%
    Roasted 22.12%
    Mild 22.08%
    Nitrile 21.39%
    Orange flower 20.02%
    Scallion 19.99%
    Butyric 19.97%
    Very strong 19.87%
    Green pepper 19.82%
    Bread crust 19.66%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    6.63 (neutral)

    Molecular weight
    342.18 g/mol

    Flash point

    • 155.19 ˚C est.

  • Synonyms

    • Quaternium-45
    • 21034-17-3
    • Oxazolium, 3,4-dimethyl-2-(2-(phenylamino)ethenyl)-, iodide
    • Oxazolium, 3,4-dimethyl-2-[2-(phenylamino)ethenyl]-, iodide
    • RefChem:1094053
    • Oxazolium, 3,4-dimethyl-2-(2-(phenylamino)ethenyl)-, iodide (1:1)
    • DTXCID101371702
    • DTXSID50943332
    • Kankohso 401
    • 3,4-Dimethyl-2-(2-(phenylamino)vinyl)oxazolium iodide
    • 3,4-DIMETHYL-2-[2-(PHENYLAMINO)VINYL]OXAZOLIUM IODIDE
    • Kankohso 401 [Japanese]
    • EINECS 244-158-0
    • NK 355
    • LY7YN4R63F
    • Oxazolium, 2-(2-anilinovinyl)-3,4-dimethyl-, iodide
    • SCHEMBL4662951
    • AKOS040746276
    • NS00084446
    • N-[2-(3,4-Dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl]aniline iodide
    • N-[(E)-2-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl]aniline;iodide
    • 21034-17-3

  • Applications

    Oxazolium, 3,4-dimethyl-2-(2-(phenylamino)ethenyl)-, iodide (1:1). CAS number: 21034-17-3. It is primarily used as a synthetic intermediate and reactive building block in organic synthesis, enabling access to oxazolium-derived heterocycles; it may be used as a precursor for dye and pigment chemistry and as a component in conjugated polymers for coatings and inks; it can serve as a functional monomer or crosslinking agent in polymer chemistry and advanced materials; and it is occasionally evaluated as an intermediate in pharmaceutical or agrochemical synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 84.43
    methanol 121.52
    isopropanol 50.66
    water 1.58
    ethyl acetate 67.0
    n-propanol 71.09
    acetone 107.2
    n-butanol 63.29
    acetonitrile 48.5
    DMF 236.22
    toluene 55.04
    isobutanol 54.24
    1,4-dioxane 148.64
    methyl acetate 67.47
    THF 232.44
    2-butanone 96.16
    n-pentanol 47.15
    sec-butanol 58.21
    n-hexane 3.8
    ethylene glycol 35.84
    NMP 113.53
    cyclohexane 5.14
    DMSO 284.81
    n-butyl acetate 35.35
    n-octanol 11.7
    chloroform 375.98
    n-propyl acetate 31.27
    acetic acid 83.95
    dichloromethane 405.97
    cyclohexanone 109.34
    propylene glycol 53.96
    isopropyl acetate 38.14
    DMAc 313.36
    2-ethoxyethanol 103.72
    isopentanol 57.84
    n-heptane 2.94
    ethyl formate 43.2
    1,2-dichloroethane 217.25
    n-hexanol 34.64
    2-methoxyethanol 156.12
    isobutyl acetate 27.15
    tetrachloromethane 29.32
    n-pentyl acetate 19.94
    transcutol 256.75
    n-heptanol 17.49
    ethylbenzene 18.74
    MIBK 46.73
    2-propoxyethanol 79.68
    tert-butanol 64.75
    MTBE 70.09
    2-butoxyethanol 45.05
    propionic acid 55.32
    o-xylene 31.97
    formic acid 72.32
    diethyl ether 73.1
    m-xylene 31.17
    p-xylene 27.65
    chlorobenzene 77.2
    dimethyl carbonate 53.06
    n-octane 1.34
    formamide 126.16
    cyclopentanone 150.08
    2-pentanone 67.01
    anisole 54.79
    cyclopentyl methyl ether 89.0
    gamma-butyrolactone 139.17
    1-methoxy-2-propanol 106.5
    pyridine 128.34
    3-pentanone 73.41
    furfural 143.41
    n-dodecane 1.29
    diethylene glycol 80.5
    diisopropyl ether 18.3
    tert-amyl alcohol 65.69
    acetylacetone 83.61
    n-hexadecane 1.47
    acetophenone 50.82
    methyl propionate 69.35
    isopentyl acetate 39.31
    trichloroethylene 374.94
    n-nonanol 12.97
    cyclohexanol 52.64
    benzyl alcohol 51.32
    2-ethylhexanol 22.15
    isooctanol 16.38
    dipropyl ether 27.03
    1,2-dichlorobenzene 65.86
    ethyl lactate 26.94
    propylene carbonate 66.81
    n-methylformamide 86.98
    2-pentanol 38.33
    n-pentane 3.81
    1-propoxy-2-propanol 49.9
    1-methoxy-2-propyl acetate 55.32
    2-(2-methoxypropoxy) propanol 57.74
    mesitylene 17.67
    ε-caprolactone 75.19
    p-cymene 13.9
    epichlorohydrin 242.37
    1,1,1-trichloroethane 127.23
    2-aminoethanol 69.22
    morpholine-4-carbaldehyde 142.93
    sulfolane 178.46
    2,2,4-trimethylpentane 5.18
    2-methyltetrahydrofuran 118.33
    n-hexyl acetate 24.65
    isooctane 2.85
    2-(2-butoxyethoxy)ethanol 71.77
    sec-butyl acetate 27.91
    tert-butyl acetate 43.81
    decalin 4.44
    glycerin 84.52
    diglyme 132.52
    acrylic acid 60.62
    isopropyl myristate 13.25
    n-butyric acid 69.12
    acetyl acetate 45.57
    di(2-ethylhexyl) phthalate 21.6
    ethyl propionate 33.08
    nitromethane 150.56
    1,2-diethoxyethane 64.97
    benzonitrile 44.1
    trioctyl phosphate 11.83
    1-bromopropane 84.71
    gamma-valerolactone 151.94
    n-decanol 10.24
    triethyl phosphate 25.29
    4-methyl-2-pentanol 26.83
    propionitrile 48.71
    vinylene carbonate 64.48
    1,1,2-trichlorotrifluoroethane 164.85
    DMS 39.65
    cumene 15.83
    2-octanol 10.37
    2-hexanone 40.1
    octyl acetate 16.33
    limonene 19.54
    1,2-dimethoxyethane 127.18
    ethyl orthosilicate 26.04
    tributyl phosphate 15.91
    diacetone alcohol 58.18
    N,N-dimethylaniline 42.01
    acrylonitrile 61.63
    aniline 80.28
    1,3-propanediol 77.99
    bromobenzene 76.93
    dibromomethane 212.61
    1,1,2,2-tetrachloroethane 287.4
    2-methyl-cyclohexyl acetate 33.94
    tetrabutyl urea 21.68
    diisobutyl methanol 15.74
    2-phenylethanol 41.31
    styrene 24.56
    dioctyl adipate 23.68
    dimethyl sulfate 92.42
    ethyl butyrate 31.3
    methyl lactate 48.12
    butyl lactate 23.85
    diethyl carbonate 27.32
    propanediol butyl ether 36.37
    triethyl orthoformate 30.35
    p-tert-butyltoluene 13.46
    methyl 4-tert-butylbenzoate 45.0
    morpholine 155.83
    tert-butylamine 40.57
    n-dodecanol 8.44
    dimethoxymethane 146.64
    ethylene carbonate 52.94
    cyrene 63.8
    2-ethoxyethyl acetate 40.96
    2-ethylhexyl acetate 31.37
    1,2,4-trichlorobenzene 82.43
    4-methylpyridine 98.69
    dibutyl ether 18.16
    2,6-dimethyl-4-heptanol 15.74
    DEF 81.93
    dimethyl isosorbide 84.43
    tetrachloroethylene 175.32
    eugenol 45.54
    triacetin 39.14
    span 80 37.73
    1,4-butanediol 39.97
    1,1-dichloroethane 163.17
    2-methyl-1-pentanol 50.12
    methyl formate 65.52
    2-methyl-1-butanol 59.88
    n-decane 1.89
    butyronitrile 47.17
    3,7-dimethyl-1-octanol 17.9
    1-chlorooctane 9.41
    1-chlorotetradecane 4.78
    n-nonane 1.55
    undecane 1.52
    tert-butylcyclohexane 4.37
    cyclooctane 2.13
    cyclopentanol 57.28
    tetrahydropyran 106.7
    tert-amyl methyl ether 54.7
    2,5,8-trioxanonane 100.82
    1-hexene 16.67
    2-isopropoxyethanol 63.24
    2,2,2-trifluoroethanol 51.19
    methyl butyrate 39.84

    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