2-Methyl-1-nitrobutane

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  • Identifiers

    CAS number
    3457-57-6

    Molecular formula
    C5H11NO2

    SMILES
    CCC(C)C[N+](=O)[O-]

    Safety labels

  • Odor profile

    Fragrance
    Fruity 83.16%
    Cheesy 50.56%
    Sour 33.74%
    Fatty 29.68%
    Green 28.97%
    Sweet 28.52%
    Pungent 28.47%
    Sweaty 27.55%
    Dairy 26.94%
    Buttery 26.76%

     

    Flavor
    Fruity 31.13%
    Green 26.85%
    Odorless 26.48%
    Herbal 24.31%
    Mild 21.04%
    Acrid 19.55%
    Stinky 19.53%
    Roquefort cheese 19.1%
    Yeasty 18.83%
    Bloody 18.68%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    9.0 (weak base)

    Molecular weight
    117.15 g/mol

    Flash point

    • 54.55 ˚C est.

  • Synonyms

    • 2-methyl-1-nitrobutane
    • 3457-57-6
    • DTXSID30510208
    • RefChem:262975
    • DTXCID40461015
    • 1-nitro-2-methylbutane
    • 1-NITRO-2-METHYL-BUTANE
    • SCHEMBL264872
    • SCHEMBL3834646
    • SCHEMBL18284603
    • MFCD11048406
    • AKOS006281384
    • DB-312261
    • 3457-57-6

  • Applications

    2-Methyl-1-nitrobutane (CAS 3457-57-6) is primarily used as an organic synthesis intermediate. It is typically reduced to the corresponding amine to provide building blocks such as 2-methyl-1-aminobutane, which serve as precursors for pharmaceuticals and agrochemicals. It also functions as a feedstock for amine-containing monomers and curing agents in coatings, adhesives, and polymer formulations, supporting polyurethane and epoxy resin systems. In addition, the nitroalkane can be used as a starting material in the synthesis of dyes and pigments, and in the production of surfactants and specialty cleaning products. The compound is generally evaluated for use in other nitrogen-containing intermediates and may be employed in transformations requiring reduction or condensation, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 154.4
    methanol 210.93
    isopropanol 140.08
    water 6.27
    ethyl acetate 184.0
    n-propanol 123.99
    acetone 307.47
    n-butanol 113.85
    acetonitrile 174.64
    DMF 458.58
    toluene 79.96
    isobutanol 104.13
    1,4-dioxane 264.72
    methyl acetate 236.99
    THF 333.88
    2-butanone 214.94
    n-pentanol 73.63
    sec-butanol 129.2
    n-hexane 17.75
    ethylene glycol 94.42
    NMP 423.72
    cyclohexane 29.08
    DMSO 307.14
    n-butyl acetate 153.01
    n-octanol 81.7
    chloroform 391.39
    n-propyl acetate 86.71
    acetic acid 216.09
    dichloromethane 292.75
    cyclohexanone 280.65
    propylene glycol 116.72
    isopropyl acetate 116.49
    DMAc 335.93
    2-ethoxyethanol 114.07
    isopentanol 111.01
    n-heptane 14.1
    ethyl formate 134.89
    1,2-dichloroethane 220.93
    n-hexanol 131.86
    2-methoxyethanol 254.49
    isobutyl acetate 53.87
    tetrachloromethane 61.02
    n-pentyl acetate 79.42
    transcutol 610.96
    n-heptanol 60.12
    ethylbenzene 62.1
    MIBK 112.47
    2-propoxyethanol 206.35
    tert-butanol 183.41
    MTBE 111.95
    2-butoxyethanol 112.94
    propionic acid 174.3
    o-xylene 81.93
    formic acid 129.29
    diethyl ether 89.65
    m-xylene 78.34
    p-xylene 75.6
    chlorobenzene 149.16
    dimethyl carbonate 87.47
    n-octane 8.08
    formamide 162.8
    cyclopentanone 330.11
    2-pentanone 158.75
    anisole 135.12
    cyclopentyl methyl ether 137.9
    gamma-butyrolactone 387.17
    1-methoxy-2-propanol 218.22
    pyridine 198.59
    3-pentanone 127.67
    furfural 397.06
    n-dodecane 8.56
    diethylene glycol 208.56
    diisopropyl ether 37.64
    tert-amyl alcohol 153.98
    acetylacetone 254.62
    n-hexadecane 9.63
    acetophenone 140.91
    methyl propionate 164.86
    isopentyl acetate 141.13
    trichloroethylene 463.92
    n-nonanol 71.82
    cyclohexanol 129.84
    benzyl alcohol 104.45
    2-ethylhexanol 87.64
    isooctanol 52.61
    dipropyl ether 62.59
    1,2-dichlorobenzene 181.67
    ethyl lactate 82.93
    propylene carbonate 234.77
    n-methylformamide 209.53
    2-pentanol 92.82
    n-pentane 15.65
    1-propoxy-2-propanol 164.13
    1-methoxy-2-propyl acetate 179.53
    2-(2-methoxypropoxy) propanol 200.76
    mesitylene 57.67
    ε-caprolactone 238.35
    p-cymene 55.73
    epichlorohydrin 335.35
    1,1,1-trichloroethane 228.38
    2-aminoethanol 125.61
    morpholine-4-carbaldehyde 351.61
    sulfolane 427.3
    2,2,4-trimethylpentane 13.28
    2-methyltetrahydrofuran 223.76
    n-hexyl acetate 152.63
    isooctane 10.29
    2-(2-butoxyethoxy)ethanol 233.85
    sec-butyl acetate 69.66
    tert-butyl acetate 143.91
    decalin 22.24
    glycerin 159.57
    diglyme 341.13
    acrylic acid 182.93
    isopropyl myristate 67.03
    n-butyric acid 184.19
    acetyl acetate 146.17
    di(2-ethylhexyl) phthalate 79.09
    ethyl propionate 102.88
    nitromethane 406.77
    1,2-diethoxyethane 132.15
    benzonitrile 155.62
    trioctyl phosphate 56.17
    1-bromopropane 104.44
    gamma-valerolactone 404.03
    n-decanol 57.57
    triethyl phosphate 68.29
    4-methyl-2-pentanol 70.56
    propionitrile 136.77
    vinylene carbonate 216.56
    1,1,2-trichlorotrifluoroethane 292.22
    DMS 166.47
    cumene 51.84
    2-octanol 49.91
    2-hexanone 91.86
    octyl acetate 88.68
    limonene 72.82
    1,2-dimethoxyethane 200.88
    ethyl orthosilicate 58.95
    tributyl phosphate 72.21
    diacetone alcohol 207.75
    N,N-dimethylaniline 94.98
    acrylonitrile 192.02
    aniline 115.92
    1,3-propanediol 154.17
    bromobenzene 136.71
    dibromomethane 186.38
    1,1,2,2-tetrachloroethane 394.83
    2-methyl-cyclohexyl acetate 100.51
    tetrabutyl urea 95.61
    diisobutyl methanol 60.75
    2-phenylethanol 140.66
    styrene 70.12
    dioctyl adipate 99.66
    dimethyl sulfate 151.15
    ethyl butyrate 103.87
    methyl lactate 137.86
    butyl lactate 100.52
    diethyl carbonate 87.62
    propanediol butyl ether 164.15
    triethyl orthoformate 74.42
    p-tert-butyltoluene 54.58
    methyl 4-tert-butylbenzoate 153.78
    morpholine 263.99
    tert-butylamine 105.1
    n-dodecanol 45.99
    dimethoxymethane 186.06
    ethylene carbonate 160.84
    cyrene 146.1
    2-ethoxyethyl acetate 131.0
    2-ethylhexyl acetate 102.91
    1,2,4-trichlorobenzene 220.03
    4-methylpyridine 207.96
    dibutyl ether 67.52
    2,6-dimethyl-4-heptanol 60.75
    DEF 178.38
    dimethyl isosorbide 263.16
    tetrachloroethylene 241.37
    eugenol 168.96
    triacetin 165.06
    span 80 174.14
    1,4-butanediol 67.63
    1,1-dichloroethane 225.16
    2-methyl-1-pentanol 82.06
    methyl formate 184.8
    2-methyl-1-butanol 101.66
    n-decane 12.05
    butyronitrile 117.25
    3,7-dimethyl-1-octanol 97.7
    1-chlorooctane 49.95
    1-chlorotetradecane 25.21
    n-nonane 11.57
    undecane 10.11
    tert-butylcyclohexane 19.87
    cyclooctane 11.31
    cyclopentanol 152.85
    tetrahydropyran 181.15
    tert-amyl methyl ether 96.14
    2,5,8-trioxanonane 274.43
    1-hexene 50.0
    2-isopropoxyethanol 85.5
    2,2,2-trifluoroethanol 116.27
    methyl butyrate 129.83

    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