4-(tert-Butyl)-2,6-dimethyl-3,5-dinitrobenzonitrile

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  • Identifiers

    CAS number
    58280-58-3

    Molecular formula
    C13H15N3O4

    SMILES
    CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C#N

  • Odor profile

    Fragrance
    Musk 71.57%
    Sweet 67.71%
    Fatty 60.39%
    Dry 53.16%
    Powdery 53.08%
    Floral 46.0%
    Soapy 37.19%
    Amber 30.86%
    Woody 29.13%
    Animal 27.55%

     

    Flavor
    Bitter 78.14%
    Odorless 37.9%
    Bland 25.79%
    Nitrile 19.73%
    Mild 19.51%
    Cedarleaf 19.42%
    Sweet-like 19.12%
    Broom 18.9%
    Heather 18.73%
    Very strong 18.64%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    6.6 (neutral)

    Molecular weight
    277.28 g/mol

    Flash point

    • 178.65 ˚C est.

  • Synonyms

    • 58280-58-3
    • 4-(tert-Butyl)-2,6-dimethyl-3,5-dinitrobenzonitrile
    • 4-tert-Butyl-2,6-dimethyl-3,5-dinitrobenzonitrile
    • DTXSID70852497
    • AKOS022186900

  • Applications

    4-(tert-Butyl)-2,6-dimethyl-3,5-dinitrobenzonitrile (CAS 58280-58-3) may be used as an industrial intermediate in the synthesis of specialty chemicals; typical applications include serving as a building block for dye and pigment precursors, as a component in high-performance polymers and resins, and as a functional monomer or crosslinking aid in coatings and inks; given its functional groups, it is also evaluated for potential use in electronic materials and organic semiconductors; it may act as a precursor for pharmaceutical or agrochemical syntheses in controlled manufacturing processes; overall use depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.0
    methanol 9.52
    isopropanol 4.94
    water 0.5
    ethyl acetate 131.15
    n-propanol 6.16
    acetone 105.03
    n-butanol 5.18
    acetonitrile 81.04
    DMF 191.97
    toluene 45.89
    isobutanol 5.06
    1,4-dioxane 112.98
    methyl acetate 134.08
    THF 170.53
    2-butanone 80.3
    n-pentanol 5.77
    sec-butanol 5.88
    n-hexane 2.99
    ethylene glycol 8.33
    NMP 332.85
    cyclohexane 6.0
    DMSO 129.19
    n-butyl acetate 82.18
    n-octanol 10.42
    chloroform 113.55
    n-propyl acetate 64.46
    acetic acid 35.38
    dichloromethane 135.4
    cyclohexanone 130.32
    propylene glycol 5.44
    isopropyl acetate 71.07
    DMAc 203.01
    2-ethoxyethanol 21.05
    isopentanol 5.84
    n-heptane 4.01
    ethyl formate 62.31
    1,2-dichloroethane 105.66
    n-hexanol 13.4
    2-methoxyethanol 34.44
    isobutyl acetate 35.11
    tetrachloromethane 22.71
    n-pentyl acetate 50.56
    transcutol 49.44
    n-heptanol 9.67
    ethylbenzene 26.8
    MIBK 41.17
    2-propoxyethanol 48.4
    tert-butanol 8.21
    MTBE 19.1
    2-butoxyethanol 27.01
    propionic acid 30.6
    o-xylene 31.67
    formic acid 20.89
    diethyl ether 25.79
    m-xylene 34.95
    p-xylene 37.36
    chlorobenzene 95.37
    dimethyl carbonate 123.75
    n-octane 2.36
    formamide 43.06
    cyclopentanone 231.62
    2-pentanone 61.23
    anisole 69.09
    cyclopentyl methyl ether 65.28
    gamma-butyrolactone 338.42
    1-methoxy-2-propanol 27.51
    pyridine 124.91
    3-pentanone 73.78
    furfural 299.82
    n-dodecane 1.94
    diethylene glycol 43.71
    diisopropyl ether 13.37
    tert-amyl alcohol 8.74
    acetylacetone 214.41
    n-hexadecane 2.4
    acetophenone 98.38
    methyl propionate 121.44
    isopentyl acetate 61.61
    trichloroethylene 256.18
    n-nonanol 10.63
    cyclohexanol 11.33
    benzyl alcohol 31.98
    2-ethylhexanol 13.28
    isooctanol 8.28
    dipropyl ether 24.3
    1,2-dichlorobenzene 106.78
    ethyl lactate 36.43
    propylene carbonate 181.7
    n-methylformamide 72.14
    2-pentanol 5.15
    n-pentane 2.02
    1-propoxy-2-propanol 34.59
    1-methoxy-2-propyl acetate 107.42
    2-(2-methoxypropoxy) propanol 41.3
    mesitylene 23.84
    ε-caprolactone 133.68
    p-cymene 21.22
    epichlorohydrin 239.81
    1,1,1-trichloroethane 110.68
    2-aminoethanol 7.56
    morpholine-4-carbaldehyde 227.47
    sulfolane 369.95
    2,2,4-trimethylpentane 1.81
    2-methyltetrahydrofuran 90.82
    n-hexyl acetate 60.92
    isooctane 1.45
    2-(2-butoxyethoxy)ethanol 34.6
    sec-butyl acetate 44.44
    tert-butyl acetate 74.15
    decalin 5.34
    glycerin 13.24
    diglyme 87.44
    acrylic acid 46.41
    isopropyl myristate 25.15
    n-butyric acid 28.29
    acetyl acetate 164.06
    di(2-ethylhexyl) phthalate 32.41
    ethyl propionate 79.14
    nitromethane 239.38
    1,2-diethoxyethane 36.97
    benzonitrile 78.72
    trioctyl phosphate 22.1
    1-bromopropane 32.67
    gamma-valerolactone 263.91
    n-decanol 8.55
    triethyl phosphate 41.86
    4-methyl-2-pentanol 5.45
    propionitrile 37.57
    vinylene carbonate 177.99
    1,1,2-trichlorotrifluoroethane 129.58
    DMS 148.76
    cumene 17.06
    2-octanol 8.08
    2-hexanone 47.72
    octyl acetate 34.48
    limonene 26.22
    1,2-dimethoxyethane 66.13
    ethyl orthosilicate 30.8
    tributyl phosphate 26.85
    diacetone alcohol 53.56
    N,N-dimethylaniline 42.45
    acrylonitrile 79.75
    aniline 37.7
    1,3-propanediol 9.17
    bromobenzene 115.07
    dibromomethane 71.08
    1,1,2,2-tetrachloroethane 147.2
    2-methyl-cyclohexyl acetate 55.37
    tetrabutyl urea 38.45
    diisobutyl methanol 9.43
    2-phenylethanol 50.15
    styrene 33.51
    dioctyl adipate 40.3
    dimethyl sulfate 259.23
    ethyl butyrate 60.04
    methyl lactate 59.42
    butyl lactate 32.98
    diethyl carbonate 52.4
    propanediol butyl ether 19.88
    triethyl orthoformate 37.72
    p-tert-butyltoluene 22.04
    methyl 4-tert-butylbenzoate 74.67
    morpholine 72.27
    tert-butylamine 5.19
    n-dodecanol 6.99
    dimethoxymethane 102.39
    ethylene carbonate 123.24
    cyrene 78.18
    2-ethoxyethyl acetate 89.1
    2-ethylhexyl acetate 57.59
    1,2,4-trichlorobenzene 126.95
    4-methylpyridine 114.49
    dibutyl ether 16.52
    2,6-dimethyl-4-heptanol 9.43
    DEF 92.25
    dimethyl isosorbide 128.25
    tetrachloroethylene 96.71
    eugenol 59.64
    triacetin 88.16
    span 80 30.46
    1,4-butanediol 6.14
    1,1-dichloroethane 69.54
    2-methyl-1-pentanol 6.61
    methyl formate 102.58
    2-methyl-1-butanol 5.56
    n-decane 3.08
    butyronitrile 24.79
    3,7-dimethyl-1-octanol 10.98
    1-chlorooctane 14.82
    1-chlorotetradecane 7.2
    n-nonane 2.88
    undecane 2.4
    tert-butylcyclohexane 4.02
    cyclooctane 3.26
    cyclopentanol 18.88
    tetrahydropyran 52.06
    tert-amyl methyl ether 21.21
    2,5,8-trioxanonane 61.1
    1-hexene 8.73
    2-isopropoxyethanol 18.27
    2,2,2-trifluoroethanol 43.1
    methyl butyrate 77.43

    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