Benzene, 1-(1,1-dimethylethyl)-4-ethyl-2-methoxy-3,5-dinitro-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    99758-46-0

    Molecular formula
    C13H18N2O5

    SMILES
    CCC1=C(C=C(C(=C1[N+](=O)[O-])OC)C(C)(C)C)[N+](=O)[O-]

  • Odor profile

    Fragrance
    Sweet 73.36%
    Musk 64.92%
    Floral 57.85%
    Fatty 48.81%
    Powdery 48.79%
    Dry 45.38%
    Soapy 33.76%
    Woody 32.26%
    Creamy 30.57%
    Amber 26.96%

     

    Flavor
    Bitter 66.03%
    Odorless 32.94%
    Bland 27.38%
    Broom 19.87%
    Mild 19.85%
    Cedarleaf 19.8%
    Heather 19.76%
    Parsley 19.63%
    Genet 19.41%
    Green pepper 18.86%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    7.73 (neutral)

    Molecular weight
    282.29 g/mol

    Flash point

    • 147.1 ˚C est.

  • Synonyms

    • Benzene, 1-(1,1-dimethylethyl)-4-ethyl-2-methoxy-3,5-dinitro-
    • NSC29879
    • 99758-46-0
    • DTXSID10283120
    • NSC-29879

  • Applications

    The chemical Benzene, 1-(1,1-dimethylethyl)-4-ethyl-2-methoxy-3,5-dinitro- (CAS 99758-46-0) is typically used as an intermediate in organic synthesis for nitroaromatic dye and pigment manufacture, and as a building block for specialty polymers and coatings. It may serve as a precursor in pharmaceutical and agrochemical synthesis, and is employed in research and development of organic synthesis and materials science.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 44.48
    methanol 42.98
    isopropanol 36.02
    water 0.24
    ethyl acetate 318.53
    n-propanol 39.29
    acetone 428.67
    n-butanol 41.06
    acetonitrile 283.81
    DMF 690.64
    toluene 214.53
    isobutanol 34.73
    1,4-dioxane 452.08
    methyl acetate 391.77
    THF 1023.53
    2-butanone 366.32
    n-pentanol 33.88
    sec-butanol 41.68
    n-hexane 6.73
    ethylene glycol 20.7
    NMP 1308.89
    cyclohexane 19.84
    DMSO 376.29
    n-butyl acetate 169.97
    n-octanol 28.45
    chloroform 614.73
    n-propyl acetate 151.15
    acetic acid 132.38
    dichloromethane 732.83
    cyclohexanone 647.13
    propylene glycol 24.13
    isopropyl acetate 182.5
    DMAc 659.47
    2-ethoxyethanol 71.29
    isopentanol 41.6
    n-heptane 7.06
    ethyl formate 195.0
    1,2-dichloroethane 529.51
    n-hexanol 53.59
    2-methoxyethanol 140.13
    isobutyl acetate 94.29
    tetrachloromethane 74.83
    n-pentyl acetate 105.86
    transcutol 111.25
    n-heptanol 30.22
    ethylbenzene 86.49
    MIBK 152.41
    2-propoxyethanol 136.66
    tert-butanol 59.89
    MTBE 91.16
    2-butoxyethanol 68.15
    propionic acid 115.4
    o-xylene 123.65
    formic acid 51.37
    diethyl ether 93.52
    m-xylene 137.34
    p-xylene 128.68
    chlorobenzene 372.59
    dimethyl carbonate 243.52
    n-octane 3.92
    formamide 121.73
    cyclopentanone 1062.33
    2-pentanone 271.65
    anisole 193.13
    cyclopentyl methyl ether 299.86
    gamma-butyrolactone 1236.45
    1-methoxy-2-propanol 117.52
    pyridine 601.29
    3-pentanone 260.05
    furfural 872.84
    n-dodecane 3.59
    diethylene glycol 104.03
    diisopropyl ether 37.72
    tert-amyl alcohol 58.55
    acetylacetone 517.42
    n-hexadecane 4.46
    acetophenone 257.0
    methyl propionate 341.94
    isopentyl acetate 147.71
    trichloroethylene 1306.03
    n-nonanol 29.22
    cyclohexanol 94.57
    benzyl alcohol 123.83
    2-ethylhexanol 46.23
    isooctanol 27.52
    dipropyl ether 54.47
    1,2-dichlorobenzene 348.13
    ethyl lactate 82.17
    propylene carbonate 582.5
    n-methylformamide 244.5
    2-pentanol 35.0
    n-pentane 6.2
    1-propoxy-2-propanol 85.52
    1-methoxy-2-propyl acetate 206.35
    2-(2-methoxypropoxy) propanol 90.5
    mesitylene 77.61
    ε-caprolactone 545.76
    p-cymene 59.49
    epichlorohydrin 1175.77
    1,1,1-trichloroethane 499.81
    2-aminoethanol 30.04
    morpholine-4-carbaldehyde 710.7
    sulfolane 1112.12
    2,2,4-trimethylpentane 6.61
    2-methyltetrahydrofuran 533.4
    n-hexyl acetate 127.47
    isooctane 4.61
    2-(2-butoxyethoxy)ethanol 87.75
    sec-butyl acetate 107.25
    tert-butyl acetate 196.05
    decalin 16.04
    glycerin 45.07
    diglyme 179.94
    acrylic acid 141.19
    isopropyl myristate 54.68
    n-butyric acid 137.18
    acetyl acetate 288.04
    di(2-ethylhexyl) phthalate 74.89
    ethyl propionate 175.98
    nitromethane 627.33
    1,2-diethoxyethane 76.47
    benzonitrile 258.71
    trioctyl phosphate 47.92
    1-bromopropane 159.5
    gamma-valerolactone 1017.69
    n-decanol 23.95
    triethyl phosphate 84.43
    4-methyl-2-pentanol 29.36
    propionitrile 155.88
    vinylene carbonate 488.47
    1,1,2-trichlorotrifluoroethane 392.49
    DMS 240.38
    cumene 54.15
    2-octanol 23.57
    2-hexanone 144.88
    octyl acetate 73.27
    limonene 78.47
    1,2-dimethoxyethane 204.31
    ethyl orthosilicate 67.6
    tributyl phosphate 57.06
    diacetone alcohol 187.41
    N,N-dimethylaniline 122.62
    acrylonitrile 284.54
    aniline 190.21
    1,3-propanediol 48.99
    bromobenzene 435.74
    dibromomethane 391.75
    1,1,2,2-tetrachloroethane 730.29
    2-methyl-cyclohexyl acetate 143.41
    tetrabutyl urea 82.02
    diisobutyl methanol 29.63
    2-phenylethanol 157.19
    styrene 110.23
    dioctyl adipate 92.99
    dimethyl sulfate 469.46
    ethyl butyrate 133.55
    methyl lactate 141.15
    butyl lactate 69.95
    diethyl carbonate 106.21
    propanediol butyl ether 50.95
    triethyl orthoformate 80.3
    p-tert-butyltoluene 61.32
    methyl 4-tert-butylbenzoate 168.77
    morpholine 397.34
    tert-butylamine 32.94
    n-dodecanol 18.98
    dimethoxymethane 297.84
    ethylene carbonate 362.49
    cyrene 219.67
    2-ethoxyethyl acetate 162.79
    2-ethylhexyl acetate 129.87
    1,2,4-trichlorobenzene 439.36
    4-methylpyridine 535.98
    dibutyl ether 35.82
    2,6-dimethyl-4-heptanol 29.63
    DEF 330.14
    dimethyl isosorbide 287.56
    tetrachloroethylene 383.85
    eugenol 136.19
    triacetin 163.56
    span 80 79.69
    1,4-butanediol 22.97
    1,1-dichloroethane 389.36
    2-methyl-1-pentanol 38.73
    methyl formate 291.93
    2-methyl-1-butanol 42.21
    n-decane 5.51
    butyronitrile 133.99
    3,7-dimethyl-1-octanol 35.16
    1-chlorooctane 32.9
    1-chlorotetradecane 16.04
    n-nonane 4.76
    undecane 4.43
    tert-butylcyclohexane 11.79
    cyclooctane 7.44
    cyclopentanol 151.89
    tetrahydropyran 334.66
    tert-amyl methyl ether 85.51
    2,5,8-trioxanonane 142.45
    1-hexene 27.8
    2-isopropoxyethanol 58.33
    2,2,2-trifluoroethanol 99.06
    methyl butyrate 211.13

    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