Hexanenitrile

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  • Identifiers

    CAS number
    628-73-9

    Molecular formula
    C6H11N

    SMILES
    CCCCCC#N

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 77.76%
    Fatty 68.95%
    Floral 50.33%
    Fresh 42.2%
    Fruity 37.63%
    Oily 37.53%
    Aldehydic 37.1%
    Waxy 34.76%
    Citrus 33.24%
    Cheesy 31.57%

     

    Flavor
    Skunky 19.41%
    Glue 19.23%
    Nitrile 19.1%
    Bloody 18.94%
    Creosote 18.63%
    Terpentine 18.48%
    Thymol 18.35%
    Fishy 18.33%
    Delicate 18.23%
    Leathery 18.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    7.48 (neutral)

    Molecular weight
    97.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    162°C

    Flash point

    • 52.16 ˚C est.

  • Synonyms

    • HEXANENITRILE
    • Capronitrile
    • 628-73-9
    • Hexanonitrile
    • n-Capronitrile
    • Pentyl cyanide
    • 1-Cyanopentane
    • Tricapronile
    • S1XKP5498P
    • NSC-1076
    • DTXSID0060858
    • RefChem:1086592
    • DTXCID0043551
    • 211-052-0
    • n-Amyl cyanide
    • n-hexanenitrile
    • Hexane nitrile
    • n-Pentyl cyanide
    • NSC 1076
    • MFCD00001979
    • Hexanenitrile--d3
    • Amyl Cyanide
    • EINECS 211-052-0
    • BRN 1633601
    • UNII-S1XKP5498P
    • AI3-28396
    • n-Caproic nitrile
    • Hexanenitrile, 98%
    • WLN: NC5
    • SCHEMBL21555
    • SCHEMBL57894
    • 4-02-00-00930 (Beilstein Handbook Reference)
    • SCHEMBL127556
    • SCHEMBL491152
    • SCHEMBL4686273
    • SCHEMBL6119000
    • SCHEMBL8018022
    • NSC1076
    • CHEBI:229321
    • SBB060051
    • AKOS000158157
    • H0102
    • NS00035201
    • ST51046304
    • D90798
    • Q27288465
    • InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H
    • 628-73-9

  • Applications

    Hexanenitrile (CAS 628-73-9) is primarily used as an industrial chemical intermediate. It can be hydrogenated to hexylamine, a building block for surfactants, lubricants, and polyurethane formulations. It also acts as a reactive solvent or co-solvent in the production of coatings, inks, and adhesives. It serves as a precursor in the synthesis of specialty polymers and polymer additives. In some processes it is evaluated as an intermediate for pharmaceutical and agrochemical synthesis, and it may be used as a versatile solvent in laboratory and industrial contexts, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2103.88
    methanol 2200.5
    isopropanol 1361.53
    water 1.07
    ethyl acetate 2946.56
    n-propanol 1422.19
    acetone 6069.24
    n-butanol 1332.46
    acetonitrile 2716.82
    DMF 3995.49
    toluene 775.63
    isobutanol 858.62
    1,4-dioxane 3639.77
    methyl acetate 2150.69
    THF 6363.64
    2-butanone 2923.66
    n-pentanol 708.18
    sec-butanol 901.08
    n-hexane 373.41
    ethylene glycol 476.99
    NMP 3614.38
    cyclohexane 1032.26
    DMSO 6017.9
    n-butyl acetate 2791.5
    n-octanol 486.21
    chloroform 5279.07
    n-propyl acetate 1359.01
    acetic acid 3050.24
    dichloromethane 5815.45
    cyclohexanone 4895.58
    propylene glycol 483.39
    isopropyl acetate 1411.46
    DMAc 1617.14
    2-ethoxyethanol 836.19
    isopentanol 847.29
    n-heptane 443.87
    ethyl formate 1701.75
    1,2-dichloroethane 3714.24
    n-hexanol 1272.96
    2-methoxyethanol 1864.81
    isobutyl acetate 713.88
    tetrachloromethane 1045.47
    n-pentyl acetate 1044.32
    transcutol 4020.76
    n-heptanol 422.22
    ethylbenzene 313.79
    MIBK 1000.66
    2-propoxyethanol 1573.58
    tert-butanol 1258.81
    MTBE 1108.43
    2-butoxyethanol 745.75
    propionic acid 1776.21
    o-xylene 349.06
    formic acid 745.37
    diethyl ether 2142.68
    m-xylene 402.05
    p-xylene 437.13
    chlorobenzene 1657.9
    dimethyl carbonate 670.15
    n-octane 114.87
    formamide 1235.07
    cyclopentanone 6207.79
    2-pentanone 2631.51
    anisole 728.1
    cyclopentyl methyl ether 2320.57
    gamma-butyrolactone 5932.66
    1-methoxy-2-propanol 1306.02
    pyridine 3204.38
    3-pentanone 1814.54
    furfural 3436.75
    n-dodecane 74.05
    diethylene glycol 1010.32
    diisopropyl ether 526.3
    tert-amyl alcohol 782.21
    acetylacetone 3182.19
    n-hexadecane 88.19
    acetophenone 708.77
    methyl propionate 1829.3
    isopentyl acetate 1676.75
    trichloroethylene 6127.69
    n-nonanol 396.49
    cyclohexanol 1409.45
    benzyl alcohol 468.37
    2-ethylhexanol 733.87
    isooctanol 302.69
    dipropyl ether 1472.15
    1,2-dichlorobenzene 1305.77
    ethyl lactate 420.61
    propylene carbonate 2673.98
    n-methylformamide 2265.32
    2-pentanol 815.75
    n-pentane 339.45
    1-propoxy-2-propanol 1366.85
    1-methoxy-2-propyl acetate 1698.77
    2-(2-methoxypropoxy) propanol 622.13
    mesitylene 253.83
    ε-caprolactone 2836.38
    p-cymene 313.76
    epichlorohydrin 4089.92
    1,1,1-trichloroethane 3125.49
    2-aminoethanol 724.02
    morpholine-4-carbaldehyde 2560.62
    sulfolane 5929.57
    2,2,4-trimethylpentane 79.19
    2-methyltetrahydrofuran 4069.66
    n-hexyl acetate 1318.61
    isooctane 77.2
    2-(2-butoxyethoxy)ethanol 1018.72
    sec-butyl acetate 729.74
    tert-butyl acetate 1322.1
    decalin 179.29
    glycerin 622.79
    diglyme 2138.04
    acrylic acid 1662.08
    isopropyl myristate 471.45
    n-butyric acid 2606.62
    acetyl acetate 1945.44
    di(2-ethylhexyl) phthalate 340.74
    ethyl propionate 1077.79
    nitromethane 5911.65
    1,2-diethoxyethane 1902.34
    benzonitrile 1158.15
    trioctyl phosphate 296.2
    1-bromopropane 2043.08
    gamma-valerolactone 4833.13
    n-decanol 285.39
    triethyl phosphate 432.38
    4-methyl-2-pentanol 366.65
    propionitrile 1876.97
    vinylene carbonate 2187.84
    1,1,2-trichlorotrifluoroethane 2406.93
    DMS 1117.39
    cumene 179.69
    2-octanol 309.74
    2-hexanone 1351.29
    octyl acetate 576.56
    limonene 666.31
    1,2-dimethoxyethane 1913.57
    ethyl orthosilicate 405.65
    tributyl phosphate 418.09
    diacetone alcohol 1121.2
    N,N-dimethylaniline 363.48
    acrylonitrile 2221.71
    aniline 916.89
    1,3-propanediol 1049.29
    bromobenzene 1830.35
    dibromomethane 3564.14
    1,1,2,2-tetrachloroethane 4078.81
    2-methyl-cyclohexyl acetate 807.72
    tetrabutyl urea 545.59
    diisobutyl methanol 423.02
    2-phenylethanol 661.89
    styrene 507.17
    dioctyl adipate 666.77
    dimethyl sulfate 1132.81
    ethyl butyrate 1608.67
    methyl lactate 642.39
    butyl lactate 669.75
    diethyl carbonate 869.5
    propanediol butyl ether 754.57
    triethyl orthoformate 879.88
    p-tert-butyltoluene 300.45
    methyl 4-tert-butylbenzoate 584.22
    morpholine 3659.74
    tert-butylamine 823.1
    n-dodecanol 227.78
    dimethoxymethane 1890.17
    ethylene carbonate 1931.91
    cyrene 498.89
    2-ethoxyethyl acetate 1337.01
    2-ethylhexyl acetate 1318.9
    1,2,4-trichlorobenzene 1341.03
    4-methylpyridine 2313.27
    dibutyl ether 1066.72
    2,6-dimethyl-4-heptanol 423.02
    DEF 2077.26
    dimethyl isosorbide 1282.85
    tetrachloroethylene 2966.24
    eugenol 556.87
    triacetin 1070.8
    span 80 765.19
    1,4-butanediol 342.02
    1,1-dichloroethane 3404.56
    2-methyl-1-pentanol 476.31
    methyl formate 1812.52
    2-methyl-1-butanol 705.62
    n-decane 130.72
    butyronitrile 2046.55
    3,7-dimethyl-1-octanol 449.78
    1-chlorooctane 476.95
    1-chlorotetradecane 181.93
    n-nonane 145.7
    undecane 95.58
    tert-butylcyclohexane 134.71
    cyclooctane 231.34
    cyclopentanol 1868.72
    tetrahydropyran 4558.96
    tert-amyl methyl ether 678.4
    2,5,8-trioxanonane 1215.57
    1-hexene 895.48
    2-isopropoxyethanol 571.8
    2,2,2-trifluoroethanol 824.9
    methyl butyrate 1522.07

    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