alpha-(4-Pyridyl-1-oxide)-N-tert-butylnitrone

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  • Identifiers

    CAS number
    66893-81-0

    Molecular formula
    C10H14N2O2

    SMILES
    CC(C)(C)/[N+](=C/C1=CC=[N+](C=C1)[O-])/[O-]

    Safety labels

  • Odor profile

    Fragrance
    Floral 32.72%
    Woody 32.33%
    Sweet 32.27%
    Animal 28.02%
    Dry 27.93%
    Musk 25.82%
    Mint 25.04%
    Fruity 24.75%
    Phenolic 23.94%
    Herbal 23.81%

     

    Flavor
    Bitter 54.41%
    Odorless 23.26%
    Mild 20.73%
    Green pepper 19.53%
    Heather 19.51%
    Broom 19.43%
    Nitrile 19.18%
    Cedarleaf 19.05%
    Genet 18.94%
    Bland 18.65%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    -0.2

    pKa est.
    4.7 (weak acid)

    Molecular weight
    194.23 g/mol

    Flash point

    • 139.5 ˚C est.

  • Synonyms

    • POBN
    • 66893-81-0
    • alpha-(4-Pyridyl-1-oxide)-N-tert-butylnitrone
    • Pyridyloxide tert-butylnitrone
    • DTXSID60217036
    • 2140SM8Q5O
    • N-TERT-BUTYL-'A-(4-PYRIDL)NITRONE N'-OXIDE
    • 4-PyOBN
    • 4-pyridyl-1-oxide-T-butylnitrone
    • RefChem:111041
    • DTXCID60139527
    • 266-512-3
    • 4-POBN
    • tert-butyl-[(1-oxidopyridin-4-ylidene)methyl]-oxoazanium
    • N-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide
    • (Z)-2-methyl-N-((1-oxidopyridin-4-yl)methylene)propan-2-amine oxide
    • tert-butyl-[(1-oxidanidylpyridin-4-ylidene)methyl]-oxidanylidene-azanium
    • Pyridyloxide t-butylnitrone
    • MFCD00041022
    • SCHEMBL29763180
    • MFCD00010568
    • AKOS025394798
    • AKOS037644986
    • AS-55806
    • DA-66790
    • SY060047
    • HY-114713
    • alpha-(4-pyridyl-N-oxide)-N-t-butylnitrone
    • CS-0064148
    • alpha-(4-Pyridyl 1-oxide)-N-tert-butylnitrone
    • C-(4-PYRIDINYL-N-OXIDE)-N-TERT-BUTYLNITRONE
    • .ALPHA.-(4-PYRIDYL-1-OXIDE)-N-T-BUTYLNITRONE
    • Q27253513
    • .ALPHA.-(4-PYRIDYL-1-OXIDE)-N-TERT-BUTYLNITRONE
    • N-TERT-BUTYL-.ALPHA.-(4-PYRIDYL-1-OXIDE) NITRONE
    • 4-{[tert-Butyl(oxo)azaniumyl]methylidene}pyridin-1(4H)-olate
    • 2-PROPANAMINE, 2-METHYL-N-(4-PYRIDINYLMETHYLENE)-, N,N'-DIOXIDE
    • 2-PROPANAMINE, 2-METHYL-N-((1-OXIDO-4-PYRIDINYL)METHYLENE)-, N-OXIDE
    • 66893-81-0

  • Applications

    Chemical name: alpha-(4-Pyridyl-1-oxide)-N-tert-butylnitrone; CAS number: 66893-81-0. This nitrone spin-trap is primarily used as an EPR probe to detect and characterize free radicals in chemical, biological, and environmental samples. In research, it traps transient radical intermediates including reactive oxygen species to illuminate oxidative, photochemical, and metabolic pathways. It is commonly employed as an analytical reagent in solution-based EPR spectroscopy and in vitro assays. The pyridyl-oxide substituent can facilitate studies of radical formation in materials science and polymer science during polymerization or curing, by trapping transient radical species. It may also serve as an intermediate in the synthesis of related spin-trap probes and analytical reagents. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 95.92
    methanol 170.18
    isopropanol 61.75
    water 7.2
    ethyl acetate 136.51
    n-propanol 69.2
    acetone 226.82
    n-butanol 55.23
    acetonitrile 204.47
    DMF 408.12
    toluene 89.44
    isobutanol 55.85
    1,4-dioxane 155.42
    methyl acetate 218.28
    THF 197.31
    2-butanone 211.85
    n-pentanol 47.3
    sec-butanol 66.53
    n-hexane 5.37
    ethylene glycol 57.26
    NMP 333.42
    cyclohexane 8.33
    DMSO 310.14
    n-butyl acetate 98.42
    n-octanol 37.11
    chloroform 460.74
    n-propyl acetate 101.11
    acetic acid 163.71
    dichloromethane 473.76
    cyclohexanone 217.09
    propylene glycol 76.08
    isopropyl acetate 73.9
    DMAc 461.37
    2-ethoxyethanol 117.26
    isopentanol 59.44
    n-heptane 4.84
    ethyl formate 179.08
    1,2-dichloroethane 214.79
    n-hexanol 55.49
    2-methoxyethanol 183.35
    isobutyl acetate 59.17
    tetrachloromethane 51.54
    n-pentyl acetate 50.97
    transcutol 318.8
    n-heptanol 31.15
    ethylbenzene 68.99
    MIBK 73.22
    2-propoxyethanol 119.25
    tert-butanol 91.65
    MTBE 60.72
    2-butoxyethanol 74.68
    propionic acid 136.88
    o-xylene 80.22
    formic acid 151.19
    diethyl ether 48.7
    m-xylene 64.51
    p-xylene 109.22
    chlorobenzene 139.66
    dimethyl carbonate 83.29
    n-octane 3.03
    formamide 222.52
    cyclopentanone 257.98
    2-pentanone 104.97
    anisole 140.14
    cyclopentyl methyl ether 74.27
    gamma-butyrolactone 329.53
    1-methoxy-2-propanol 128.39
    pyridine 233.88
    3-pentanone 107.88
    furfural 399.69
    n-dodecane 3.03
    diethylene glycol 118.63
    diisopropyl ether 18.12
    tert-amyl alcohol 84.09
    acetylacetone 186.28
    n-hexadecane 3.41
    acetophenone 178.84
    methyl propionate 132.55
    isopentyl acetate 87.9
    trichloroethylene 526.5
    n-nonanol 33.79
    cyclohexanol 63.22
    benzyl alcohol 126.68
    2-ethylhexanol 43.37
    isooctanol 28.81
    dipropyl ether 35.91
    1,2-dichlorobenzene 150.65
    ethyl lactate 83.74
    propylene carbonate 230.52
    n-methylformamide 215.26
    2-pentanol 36.42
    n-pentane 4.02
    1-propoxy-2-propanol 84.23
    1-methoxy-2-propyl acetate 115.58
    2-(2-methoxypropoxy) propanol 117.76
    mesitylene 38.84
    ε-caprolactone 187.29
    p-cymene 38.03
    epichlorohydrin 273.72
    1,1,1-trichloroethane 197.02
    2-aminoethanol 80.77
    morpholine-4-carbaldehyde 308.89
    sulfolane 320.92
    2,2,4-trimethylpentane 5.47
    2-methyltetrahydrofuran 133.14
    n-hexyl acetate 78.2
    isooctane 3.18
    2-(2-butoxyethoxy)ethanol 125.27
    sec-butyl acetate 64.78
    tert-butyl acetate 83.29
    decalin 9.39
    glycerin 110.72
    diglyme 225.15
    acrylic acid 149.55
    isopropyl myristate 33.89
    n-butyric acid 125.64
    acetyl acetate 124.13
    di(2-ethylhexyl) phthalate 50.25
    ethyl propionate 100.83
    nitromethane 409.81
    1,2-diethoxyethane 85.6
    benzonitrile 174.33
    trioctyl phosphate 29.76
    1-bromopropane 86.11
    gamma-valerolactone 330.8
    n-decanol 27.27
    triethyl phosphate 62.14
    4-methyl-2-pentanol 32.22
    propionitrile 130.54
    vinylene carbonate 247.13
    1,1,2-trichlorotrifluoroethane 282.86
    DMS 117.1
    cumene 48.14
    2-octanol 23.07
    2-hexanone 100.3
    octyl acetate 44.0
    limonene 44.59
    1,2-dimethoxyethane 215.78
    ethyl orthosilicate 50.87
    tributyl phosphate 42.86
    diacetone alcohol 119.59
    N,N-dimethylaniline 111.13
    acrylonitrile 206.36
    aniline 116.22
    1,3-propanediol 86.42
    bromobenzene 138.66
    dibromomethane 261.24
    1,1,2,2-tetrachloroethane 373.48
    2-methyl-cyclohexyl acetate 80.24
    tetrabutyl urea 60.83
    diisobutyl methanol 26.86
    2-phenylethanol 102.87
    styrene 83.04
    dioctyl adipate 67.31
    dimethyl sulfate 164.63
    ethyl butyrate 93.13
    methyl lactate 107.82
    butyl lactate 65.89
    diethyl carbonate 80.12
    propanediol butyl ether 98.39
    triethyl orthoformate 59.21
    p-tert-butyltoluene 33.45
    methyl 4-tert-butylbenzoate 106.66
    morpholine 160.61
    tert-butylamine 50.05
    n-dodecanol 21.79
    dimethoxymethane 144.15
    ethylene carbonate 168.54
    cyrene 139.72
    2-ethoxyethyl acetate 86.97
    2-ethylhexyl acetate 69.26
    1,2,4-trichlorobenzene 183.83
    4-methylpyridine 236.39
    dibutyl ether 37.22
    2,6-dimethyl-4-heptanol 26.86
    DEF 153.5
    dimethyl isosorbide 188.33
    tetrachloroethylene 226.97
    eugenol 114.86
    triacetin 125.64
    span 80 85.55
    1,4-butanediol 46.92
    1,1-dichloroethane 209.12
    2-methyl-1-pentanol 54.12
    methyl formate 232.96
    2-methyl-1-butanol 56.73
    n-decane 4.81
    butyronitrile 105.13
    3,7-dimethyl-1-octanol 45.11
    1-chlorooctane 23.6
    1-chlorotetradecane 10.34
    n-nonane 4.37
    undecane 3.7
    tert-butylcyclohexane 8.7
    cyclooctane 2.87
    cyclopentanol 68.13
    tetrahydropyran 98.38
    tert-amyl methyl ether 57.86
    2,5,8-trioxanonane 172.38
    1-hexene 26.89
    2-isopropoxyethanol 82.09
    2,2,2-trifluoroethanol 113.36
    methyl butyrate 146.6

    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