4-tert-Butyl-2,6-dimethyl-3,5-dinitrobenzaldehyde

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  • Identifiers

    CAS number
    99758-50-6

    Molecular formula
    C13H16N2O5

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

  • Odor profile

    Fragrance
    Sweet 74.04%
    Musk 68.83%
    Fatty 67.08%
    Powdery 53.52%
    Dry 50.32%
    Floral 50.08%
    Soapy 39.37%
    Creamy 34.48%
    Honey 27.03%
    Neroli 26.43%

     

    Flavor
    Bitter 68.33%
    Odorless 35.61%
    Bland 23.26%
    Broom 20.13%
    Heather 20.0%
    Nitrile 20.0%
    Cedarleaf 19.89%
    Mild 19.87%
    Genet 19.66%
    Bread crust 19.47%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    6.66 (neutral)

    Molecular weight
    280.28 g/mol

    Flash point

    • 172.89 ˚C est.

  • Synonyms

    • 99758-50-6
    • 4-tert-Butyl-2,6-dimethyl-3,5-dinitrobenzaldehyde
    • DTXSID20760654

  • Applications

    4-tert-Butyl-2,6-dimethyl-3,5-dinitrobenzaldehyde (CAS 99758-50-6) is primarily used as a synthetic building block in the production of specialty chemicals. In industrial manufacturing, it serves as an intermediate for the preparation of dye and pigment precursors, aromatic compounds for polymer and coating applications, and intermediates for pharmaceutical and agrochemical products. It is often evaluated in research and development as a functionalized benzaldehyde for further transformations, enabling introduction of nitro, tert-butyl, and alkyl groups into complex molecules. It may also find use in coatings and inks formulations as a reactive aldehyde component, and is commonly considered for use in specialty polymers and crosslinking chemistries, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.55
    methanol 13.07
    isopropanol 9.04
    water 0.28
    ethyl acetate 215.53
    n-propanol 11.0
    acetone 179.61
    n-butanol 10.67
    acetonitrile 126.7
    DMF 288.3
    toluene 114.43
    isobutanol 9.71
    1,4-dioxane 195.47
    methyl acetate 214.48
    THF 406.39
    2-butanone 160.15
    n-pentanol 11.08
    sec-butanol 12.46
    n-hexane 4.97
    ethylene glycol 8.95
    NMP 461.46
    cyclohexane 11.51
    DMSO 184.02
    n-butyl acetate 112.92
    n-octanol 16.07
    chloroform 211.51
    n-propyl acetate 97.76
    acetic acid 44.54
    dichloromethane 257.64
    cyclohexanone 273.92
    propylene glycol 7.26
    isopropyl acetate 117.18
    DMAc 317.92
    2-ethoxyethanol 31.26
    isopentanol 12.69
    n-heptane 5.75
    ethyl formate 105.21
    1,2-dichloroethane 207.97
    n-hexanol 23.7
    2-methoxyethanol 52.32
    isobutyl acetate 50.98
    tetrachloromethane 34.93
    n-pentyl acetate 75.08
    transcutol 56.02
    n-heptanol 15.69
    ethylbenzene 53.28
    MIBK 80.58
    2-propoxyethanol 68.11
    tert-butanol 16.08
    MTBE 39.08
    2-butoxyethanol 35.4
    propionic acid 44.49
    o-xylene 68.7
    formic acid 22.45
    diethyl ether 49.03
    m-xylene 76.66
    p-xylene 71.1
    chlorobenzene 185.52
    dimethyl carbonate 153.01
    n-octane 3.49
    formamide 48.69
    cyclopentanone 448.85
    2-pentanone 128.94
    anisole 110.01
    cyclopentyl methyl ether 139.08
    gamma-butyrolactone 548.24
    1-methoxy-2-propanol 45.49
    pyridine 244.83
    3-pentanone 141.84
    furfural 443.71
    n-dodecane 2.67
    diethylene glycol 55.8
    diisopropyl ether 23.21
    tert-amyl alcohol 18.81
    acetylacetone 321.92
    n-hexadecane 3.31
    acetophenone 144.36
    methyl propionate 193.27
    isopentyl acetate 86.21
    trichloroethylene 468.5
    n-nonanol 16.66
    cyclohexanol 27.24
    benzyl alcohol 56.8
    2-ethylhexanol 22.91
    isooctanol 13.47
    dipropyl ether 34.64
    1,2-dichlorobenzene 178.45
    ethyl lactate 48.61
    propylene carbonate 280.04
    n-methylformamide 100.89
    2-pentanol 10.85
    n-pentane 3.7
    1-propoxy-2-propanol 47.22
    1-methoxy-2-propyl acetate 133.36
    2-(2-methoxypropoxy) propanol 51.39
    mesitylene 47.14
    ε-caprolactone 249.78
    p-cymene 34.37
    epichlorohydrin 450.87
    1,1,1-trichloroethane 203.39
    2-aminoethanol 9.73
    morpholine-4-carbaldehyde 329.02
    sulfolane 517.39
    2,2,4-trimethylpentane 3.9
    2-methyltetrahydrofuran 201.34
    n-hexyl acetate 86.77
    isooctane 2.81
    2-(2-butoxyethoxy)ethanol 44.75
    sec-butyl acetate 67.3
    tert-butyl acetate 115.3
    decalin 9.8
    glycerin 17.62
    diglyme 107.1
    acrylic acid 58.22
    isopropyl myristate 33.72
    n-butyric acid 50.32
    acetyl acetate 202.46
    di(2-ethylhexyl) phthalate 40.11
    ethyl propionate 122.51
    nitromethane 290.55
    1,2-diethoxyethane 47.24
    benzonitrile 135.27
    trioctyl phosphate 28.52
    1-bromopropane 66.64
    gamma-valerolactone 449.04
    n-decanol 13.56
    triethyl phosphate 56.89
    4-methyl-2-pentanol 10.66
    propionitrile 65.73
    vinylene carbonate 252.02
    1,1,2-trichlorotrifluoroethane 172.17
    DMS 173.84
    cumene 30.79
    2-octanol 13.46
    2-hexanone 83.12
    octyl acetate 46.19
    limonene 42.87
    1,2-dimethoxyethane 109.1
    ethyl orthosilicate 42.33
    tributyl phosphate 34.98
    diacetone alcohol 88.57
    N,N-dimethylaniline 66.71
    acrylonitrile 128.84
    aniline 80.47
    1,3-propanediol 14.92
    bromobenzene 222.43
    dibromomethane 138.35
    1,1,2,2-tetrachloroethane 259.81
    2-methyl-cyclohexyl acetate 77.53
    tetrabutyl urea 50.47
    diisobutyl methanol 14.9
    2-phenylethanol 80.58
    styrene 64.88
    dioctyl adipate 51.57
    dimethyl sulfate 297.64
    ethyl butyrate 86.41
    methyl lactate 78.49
    butyl lactate 43.45
    diethyl carbonate 71.95
    propanediol butyl ether 27.06
    triethyl orthoformate 50.59
    p-tert-butyltoluene 34.78
    methyl 4-tert-butylbenzoate 100.24
    morpholine 140.81
    tert-butylamine 9.94
    n-dodecanol 10.74
    dimethoxymethane 157.6
    ethylene carbonate 189.56
    cyrene 104.47
    2-ethoxyethyl acetate 116.29
    2-ethylhexyl acetate 79.42
    1,2,4-trichlorobenzene 202.16
    4-methylpyridine 248.63
    dibutyl ether 24.45
    2,6-dimethyl-4-heptanol 14.9
    DEF 168.73
    dimethyl isosorbide 159.97
    tetrachloroethylene 160.71
    eugenol 81.93
    triacetin 98.64
    span 80 39.17
    1,4-butanediol 8.88
    1,1-dichloroethane 141.15
    2-methyl-1-pentanol 14.05
    methyl formate 148.05
    2-methyl-1-butanol 12.46
    n-decane 4.32
    butyronitrile 52.26
    3,7-dimethyl-1-octanol 18.49
    1-chlorooctane 23.15
    1-chlorotetradecane 10.17
    n-nonane 3.95
    undecane 3.38
    tert-butylcyclohexane 6.98
    cyclooctane 6.1
    cyclopentanol 41.43
    tetrahydropyran 122.39
    tert-amyl methyl ether 44.02
    2,5,8-trioxanonane 77.29
    1-hexene 16.3
    2-isopropoxyethanol 26.71
    2,2,2-trifluoroethanol 49.81
    methyl butyrate 131.87

    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