Nitrocyclohexane

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  • Identifiers

    CAS number
    1122-60-7

    Molecular formula
    C6H11NO2

    SMILES
    C1CCC(CC1)[N+](=O)[O-]

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 45.75%
    Animal 30.28%
    Mint 29.93%
    Floral 26.69%
    Odorless 24.21%
    Sweet 22.64%
    Herbal 22.56%
    Green 21.9%
    Musk 21.37%
    Cheesy 20.13%

     

    Flavor
    Odorless 32.2%
    Bitter 26.49%
    Alkaline 20.59%
    Shrimp 20.42%
    Nitrile 20.02%
    Urine 19.96%
    Animal 19.73%
    Leaves 19.71%
    Cauliflower 19.62%
    Fenugreek 19.42%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.88 (weak base)

    Molecular weight
    129.16 g/mol

    Melting point expt.

    • -29 °F (EPA, 1998)
    • Freezing point: -34 °C

    Boiling point

    • 401.9 °F at 768 mmHg (EPA, 1998)
    • 205.5 °C at 768 mm Hg

    Flash point

    • 90.21 ˚C est.

    Solubility expt.

    • Sol in alcohol, ligroin

  • Synonyms

    • NITROCYCLOHEXANE
    • 1122-60-7
    • Cyclohexane, nitro-
    • nitro-cyclohexane
    • CCRIS 7162
    • HSDB 6414
    • 1-nitrocyclohexane
    • EINECS 214-354-0
    • NSC 66277
    • UNII-LL1X024M73
    • BRN 0907243
    • AI3-14828
    • LL1X024M73
    • NSC-66277
    • DTXSID6061529
    • CHEBI:74164
    • 4-05-00-00081 (Beilstein Handbook Reference)
    • 1-nitrocyclohexan
    • Cyclohexane, nitro
    • Cyclohexane,nitro-
    • Hexahydronitrobenzene
    • MFCD00003843
    • Nitrocyclohexane, 97%
    • SCHEMBL62178
    • CHEMBL4590012
    • DTXCID7033284
    • SCHEMBL17347348
    • NSC66277
    • AKOS005206998
    • AKOS040744587
    • AS-48042
    • DB-041066
    • N0187
    • NS00023618
    • EN300-396084
    • F17587
    • A802528
    • Q7041461
    • 214-354-0

  • Applications

    Nitrocyclohexane (CAS 1122-60-7) is primarily used as an organic synthesis intermediate, providing the nitrocyclohexyl fragment for the preparation of dyes, pharmaceuticals, and agrochemicals. It can serve as a solvent or reaction medium in certain industrial manufacturing processes, including coatings and ink formulations. It also acts as a versatile precursor for further chemical transformations, such as reduction to aminocyclohexane derivatives or subsequent functionalization to access more complex cyclohexane compounds. In R&D settings, it is evaluated as a building block for specialty chemicals and new material development, and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 135.55
    methanol 182.22
    isopropanol 119.81
    water 2.6
    ethyl acetate 296.73
    n-propanol 120.0
    acetone 475.21
    n-butanol 113.22
    acetonitrile 384.0
    DMF 839.54
    toluene 141.01
    isobutanol 100.77
    1,4-dioxane 394.52
    methyl acetate 432.13
    THF 430.15
    2-butanone 378.01
    n-pentanol 85.88
    sec-butanol 117.4
    n-hexane 21.82
    ethylene glycol 71.06
    NMP 684.08
    cyclohexane 44.9
    DMSO 528.69
    n-butyl acetate 238.61
    n-octanol 110.83
    chloroform 992.95
    n-propyl acetate 172.57
    acetic acid 301.22
    dichloromethane 817.69
    cyclohexanone 524.21
    propylene glycol 80.83
    isopropyl acetate 170.39
    DMAc 550.09
    2-ethoxyethanol 143.44
    isopentanol 115.67
    n-heptane 18.28
    ethyl formate 246.47
    1,2-dichloroethane 592.1
    n-hexanol 118.51
    2-methoxyethanol 286.99
    isobutyl acetate 95.3
    tetrachloromethane 94.78
    n-pentyl acetate 167.15
    transcutol 1069.79
    n-heptanol 73.3
    ethylbenzene 105.72
    MIBK 158.0
    2-propoxyethanol 211.82
    tert-butanol 129.67
    MTBE 121.91
    2-butoxyethanol 156.18
    propionic acid 263.88
    o-xylene 122.27
    formic acid 148.8
    diethyl ether 129.18
    m-xylene 108.03
    p-xylene 140.44
    chlorobenzene 382.92
    dimethyl carbonate 156.51
    n-octane 13.01
    formamide 279.81
    cyclopentanone 601.64
    2-pentanone 260.42
    anisole 209.98
    cyclopentyl methyl ether 170.64
    gamma-butyrolactone 744.54
    1-methoxy-2-propanol 227.73
    pyridine 531.59
    3-pentanone 220.48
    furfural 813.63
    n-dodecane 13.78
    diethylene glycol 199.0
    diisopropyl ether 51.46
    tert-amyl alcohol 115.56
    acetylacetone 417.15
    n-hexadecane 15.9
    acetophenone 256.41
    methyl propionate 260.63
    isopentyl acetate 201.94
    trichloroethylene 1277.26
    n-nonanol 97.44
    cyclohexanol 142.71
    benzyl alcohol 161.46
    2-ethylhexanol 90.54
    isooctanol 64.7
    dipropyl ether 88.45
    1,2-dichlorobenzene 409.73
    ethyl lactate 113.08
    propylene carbonate 418.23
    n-methylformamide 390.28
    2-pentanol 87.21
    n-pentane 18.26
    1-propoxy-2-propanol 169.7
    1-methoxy-2-propyl acetate 232.05
    2-(2-methoxypropoxy) propanol 244.15
    mesitylene 82.38
    ε-caprolactone 452.36
    p-cymene 75.06
    epichlorohydrin 647.9
    1,1,1-trichloroethane 490.3
    2-aminoethanol 101.25
    morpholine-4-carbaldehyde 564.4
    sulfolane 772.33
    2,2,4-trimethylpentane 13.42
    2-methyltetrahydrofuran 289.03
    n-hexyl acetate 281.52
    isooctane 11.25
    2-(2-butoxyethoxy)ethanol 335.06
    sec-butyl acetate 117.58
    tert-butyl acetate 177.67
    decalin 30.14
    glycerin 131.15
    diglyme 572.51
    acrylic acid 308.53
    isopropyl myristate 99.96
    n-butyric acid 271.08
    acetyl acetate 257.2
    di(2-ethylhexyl) phthalate 107.01
    ethyl propionate 167.97
    nitromethane 872.18
    1,2-diethoxyethane 251.39
    benzonitrile 348.94
    trioctyl phosphate 74.96
    1-bromopropane 213.88
    gamma-valerolactone 705.63
    n-decanol 73.4
    triethyl phosphate 97.11
    4-methyl-2-pentanol 64.42
    propionitrile 243.24
    vinylene carbonate 457.15
    1,1,2-trichlorotrifluoroethane 475.9
    DMS 309.48
    cumene 76.6
    2-octanol 65.49
    2-hexanone 171.4
    octyl acetate 131.52
    limonene 91.74
    1,2-dimethoxyethane 306.18
    ethyl orthosilicate 84.54
    tributyl phosphate 103.89
    diacetone alcohol 213.12
    N,N-dimethylaniline 136.43
    acrylonitrile 414.57
    aniline 186.35
    1,3-propanediol 141.0
    bromobenzene 390.19
    dibromomethane 494.19
    1,1,2,2-tetrachloroethane 988.64
    2-methyl-cyclohexyl acetate 133.72
    tetrabutyl urea 144.6
    diisobutyl methanol 64.25
    2-phenylethanol 178.07
    styrene 139.78
    dioctyl adipate 147.43
    dimethyl sulfate 278.21
    ethyl butyrate 165.57
    methyl lactate 183.86
    butyl lactate 165.05
    diethyl carbonate 139.57
    propanediol butyl ether 218.14
    triethyl orthoformate 112.93
    p-tert-butyltoluene 69.06
    methyl 4-tert-butylbenzoate 225.15
    morpholine 374.34
    tert-butylamine 79.31
    n-dodecanol 57.58
    dimethoxymethane 261.85
    ethylene carbonate 327.55
    cyrene 180.87
    2-ethoxyethyl acetate 255.57
    2-ethylhexyl acetate 158.8
    1,2,4-trichlorobenzene 468.04
    4-methylpyridine 446.03
    dibutyl ether 129.31
    2,6-dimethyl-4-heptanol 64.25
    DEF 321.32
    dimethyl isosorbide 342.32
    tetrachloroethylene 551.12
    eugenol 234.57
    triacetin 293.93
    span 80 209.76
    1,4-butanediol 66.5
    1,1-dichloroethane 506.87
    2-methyl-1-pentanol 90.61
    methyl formate 357.86
    2-methyl-1-butanol 101.74
    n-decane 20.13
    butyronitrile 210.53
    3,7-dimethyl-1-octanol 117.29
    1-chlorooctane 88.8
    1-chlorotetradecane 39.73
    n-nonane 19.2
    undecane 16.46
    tert-butylcyclohexane 23.23
    cyclooctane 16.79
    cyclopentanol 180.34
    tetrahydropyran 273.2
    tert-amyl methyl ether 103.11
    2,5,8-trioxanonane 411.89
    1-hexene 65.99
    2-isopropoxyethanol 107.14
    2,2,2-trifluoroethanol 165.19
    methyl butyrate 237.69

    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