3-Methyl-1-nitrobutane

Overview IFRA Request a quote

  • Identifiers

    CAS number
    627-67-8

    Molecular formula
    C5H11NO2

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 76.08%
    Cheesy 48.8%
    Sour 38.56%
    Fatty 28.89%
    Sweaty 26.45%
    Oily 26.38%
    Pungent 25.58%
    Dairy 22.98%
    Herbal 22.61%
    Mint 22.02%

     

    Flavor
    Odorless 29.12%
    Fruity 21.0%
    Cheese 20.68%
    Herbal 20.19%
    Mild 19.94%
    Bland 19.51%
    Stinky 19.49%
    Acrid 19.11%
    Roquefort cheese 18.77%
    Yeasty 18.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    8.94 (weak base)

    Molecular weight
    117.15 g/mol

    Flash point

    • 55.85 ˚C est.

  • Synonyms

    • 3-Methyl-1-nitrobutane
    • 627-67-8
    • Butane, 3-methyl-1-nitro-
    • 1-Nitro-3-methylbutane
    • EINECS 211-008-0
    • UNII-2044IXU3WI
    • nitro-3-methylbutane
    • 2044IXU3WI
    • 2-METHYL-4-NITROBUTANE
    • 4-nitro-2-methylbutane
    • CHEBI:180668
    • DTXSID90211769
    • MFCD18910255
    • 3-methyl-1-nitro-butane
    • SCHEMBL265274
    • DTXCID70134260
    • AC1797
    • AKOS015841732
    • CS-12758
    • SY224455
    • CS-0252338
    • NS00022566
    • EN300-59861
    • Q27253419
    • 211-008-0

  • Applications

    3-Methyl-1-nitrobutane (CAS 627-67-8) is primarily used as an organic-synthesis intermediate, typically reduced to the corresponding amine (3-methylbutan-1-amine) to serve as a building block in the manufacture of specialty chemicals. It also serves as a precursor to nitrogen-containing compounds used in pharmaceutical and agricultural chemical syntheses, enabling subsequent transformations such as amination or condensation reactions. In polymer and coatings chemistry, the nitroalkane can be converted to functionalized amine or carbonyl derivatives that enter applications in coatings, adhesives, and plasticizer-related chemistries. The nitro group provides access to carbonyl-bearing building blocks via reactions such as the Nef reaction, supporting fine-chemical production and process development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 75.15
    methanol 102.84
    isopropanol 61.52
    water 3.04
    ethyl acetate 79.92
    n-propanol 54.99
    acetone 136.56
    n-butanol 50.52
    acetonitrile 72.96
    DMF 226.1
    toluene 38.08
    isobutanol 44.39
    1,4-dioxane 100.06
    methyl acetate 114.35
    THF 144.7
    2-butanone 102.76
    n-pentanol 31.73
    sec-butanol 51.38
    n-hexane 7.67
    ethylene glycol 42.81
    NMP 199.81
    cyclohexane 10.58
    DMSO 136.12
    n-butyl acetate 71.75
    n-octanol 39.43
    chloroform 173.39
    n-propyl acetate 37.13
    acetic acid 75.41
    dichloromethane 132.72
    cyclohexanone 112.28
    propylene glycol 52.32
    isopropyl acetate 52.03
    DMAc 192.13
    2-ethoxyethanol 51.74
    isopentanol 48.03
    n-heptane 6.52
    ethyl formate 62.79
    1,2-dichloroethane 92.95
    n-hexanol 60.73
    2-methoxyethanol 116.9
    isobutyl acetate 25.32
    tetrachloromethane 28.85
    n-pentyl acetate 37.82
    transcutol 248.91
    n-heptanol 28.3
    ethylbenzene 32.32
    MIBK 53.62
    2-propoxyethanol 98.75
    tert-butanol 77.51
    MTBE 47.87
    2-butoxyethanol 53.14
    propionic acid 74.88
    o-xylene 41.33
    formic acid 49.21
    diethyl ether 39.14
    m-xylene 39.41
    p-xylene 40.37
    chlorobenzene 65.44
    dimethyl carbonate 41.07
    n-octane 4.1
    formamide 60.12
    cyclopentanone 148.9
    2-pentanone 72.23
    anisole 63.76
    cyclopentyl methyl ether 54.82
    gamma-butyrolactone 168.38
    1-methoxy-2-propanol 101.35
    pyridine 95.1
    3-pentanone 58.71
    furfural 179.63
    n-dodecane 4.29
    diethylene glycol 97.86
    diisopropyl ether 16.14
    tert-amyl alcohol 61.01
    acetylacetone 121.97
    n-hexadecane 4.78
    acetophenone 74.19
    methyl propionate 76.99
    isopentyl acetate 69.04
    trichloroethylene 199.47
    n-nonanol 35.13
    cyclohexanol 50.17
    benzyl alcohol 50.7
    2-ethylhexanol 43.0
    isooctanol 24.48
    dipropyl ether 28.72
    1,2-dichlorobenzene 80.84
    ethyl lactate 42.55
    propylene carbonate 106.88
    n-methylformamide 93.18
    2-pentanol 37.19
    n-pentane 6.46
    1-propoxy-2-propanol 79.62
    1-methoxy-2-propyl acetate 90.83
    2-(2-methoxypropoxy) propanol 100.44
    mesitylene 28.39
    ε-caprolactone 101.8
    p-cymene 30.38
    epichlorohydrin 143.65
    1,1,1-trichloroethane 98.85
    2-aminoethanol 57.86
    morpholine-4-carbaldehyde 161.38
    sulfolane 179.84
    2,2,4-trimethylpentane 5.99
    2-methyltetrahydrofuran 94.39
    n-hexyl acetate 69.51
    isooctane 4.54
    2-(2-butoxyethoxy)ethanol 107.48
    sec-butyl acetate 31.96
    tert-butyl acetate 65.84
    decalin 10.01
    glycerin 72.1
    diglyme 163.18
    acrylic acid 76.04
    isopropyl myristate 33.46
    n-butyric acid 79.1
    acetyl acetate 66.01
    di(2-ethylhexyl) phthalate 42.97
    ethyl propionate 48.8
    nitromethane 162.29
    1,2-diethoxyethane 60.02
    benzonitrile 72.27
    trioctyl phosphate 28.09
    1-bromopropane 46.64
    gamma-valerolactone 181.81
    n-decanol 27.39
    triethyl phosphate 38.77
    4-methyl-2-pentanol 29.86
    propionitrile 61.06
    vinylene carbonate 100.09
    1,1,2-trichlorotrifluoroethane 128.36
    DMS 84.6
    cumene 27.6
    2-octanol 23.84
    2-hexanone 43.14
    octyl acetate 42.5
    limonene 36.98
    1,2-dimethoxyethane 95.04
    ethyl orthosilicate 33.07
    tributyl phosphate 36.88
    diacetone alcohol 94.89
    N,N-dimethylaniline 50.41
    acrylonitrile 87.24
    aniline 53.36
    1,3-propanediol 68.52
    bromobenzene 62.49
    dibromomethane 86.74
    1,1,2,2-tetrachloroethane 165.13
    2-methyl-cyclohexyl acetate 53.08
    tetrabutyl urea 50.8
    diisobutyl methanol 30.31
    2-phenylethanol 71.11
    styrene 34.75
    dioctyl adipate 52.77
    dimethyl sulfate 69.48
    ethyl butyrate 51.92
    methyl lactate 66.97
    butyl lactate 51.4
    diethyl carbonate 45.65
    propanediol butyl ether 79.39
    triethyl orthoformate 38.83
    p-tert-butyltoluene 29.44
    methyl 4-tert-butylbenzoate 81.19
    morpholine 103.1
    tert-butylamine 45.92
    n-dodecanol 22.28
    dimethoxymethane 85.36
    ethylene carbonate 72.01
    cyrene 78.94
    2-ethoxyethyl acetate 63.79
    2-ethylhexyl acetate 52.22
    1,2,4-trichlorobenzene 101.61
    4-methylpyridine 96.61
    dibutyl ether 32.26
    2,6-dimethyl-4-heptanol 30.31
    DEF 81.56
    dimethyl isosorbide 143.71
    tetrachloroethylene 104.22
    eugenol 88.3
    triacetin 83.03
    span 80 83.72
    1,4-butanediol 29.7
    1,1-dichloroethane 99.24
    2-methyl-1-pentanol 35.47
    methyl formate 83.83
    2-methyl-1-butanol 43.69
    n-decane 6.11
    butyronitrile 50.83
    3,7-dimethyl-1-octanol 49.11
    1-chlorooctane 24.65
    1-chlorotetradecane 12.71
    n-nonane 5.85
    undecane 5.06
    tert-butylcyclohexane 9.48
    cyclooctane 4.73
    cyclopentanol 62.42
    tetrahydropyran 66.86
    tert-amyl methyl ether 41.75
    2,5,8-trioxanonane 140.1
    1-hexene 21.83
    2-isopropoxyethanol 39.54
    2,2,2-trifluoroethanol 47.0
    methyl butyrate 60.48

    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