n-BUTYL ISOCYANATE

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  • Identifiers

    CAS number
    111-36-4

    Molecular formula
    C5H9NO

    SMILES
    CCCCN=C=O

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 84.01%
    Pungent 67.86%
    Radish 49.76%
    Vegetable 43.78%
    Fruity 42.22%
    Fatty 40.43%
    Cheesy 32.79%
    Sharp 31.17%
    Aldehydic 28.54%
    Grassy 27.39%

     

    Flavor
    Green 78.96%
    Fatty 61.06%
    Fruity 57.86%
    Vegetable 53.17%
    Earthy 51.34%
    Nutty 49.53%
    Pungent 48.2%
    Spicy 47.7%
    Citrus 47.51%
    Woody 45.55%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.55 (neutral)

    Molecular weight
    99.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -75 °C

    Boiling point

    • 115 °C

    Flash point

    • 22.82 ˚C est.
    • 66 °F (NFPA, 2010)
    • 66 °F (19 °C) (Closed cup)
    • 11 °C c.c.

    Solubility expt.

    • SLIGHTLY SOL IN WATER
    • Solubility in water: reaction

  • Synonyms

    • Butyl isocyanate
    • 1-Isocyanatobutane
    • 111-36-4
    • N-BUTYL ISOCYANATE
    • Butane, 1-isocyanato-
    • Isocyanic Acid Butyl Ester
    • 1-Butyl isocyanate
    • Isocyanic acid, butyl ester
    • n-butylisocyanate
    • Butyl isocyanate, n-
    • HSDB 5548
    • CHEBI:136519
    • BIC
    • EINECS 203-862-8
    • UNII-XM89T89J3W
    • UN2485
    • 1-Isocyanato-butane
    • DTXSID6026872
    • BUTYL ISOCYANATE [MI]
    • butylisocyanate
    • DTXCID106872
    • XM89T89J3W
    • EC 203-862-8
    • N-BUTYL ISOCYANATE [HSDB]
    • UN 2485
    • 25067-04-3
    • butyl isocynate
    • 1Isocyanatobutane
    • 1-Butylisocyanate
    • 1-Isocyanato-butane; Isocyanic acid butyl ester; 1-Isocyanatobutane; n-Butyl isocyanate
    • n-butyl-isocyanate
    • n-butyliso-cyanate
    • Butane, 1isocyanato
    • MFCD00002046
    • N-Butyl isocyanic acid
    • Butyl isocyanate, 98%
    • n-C4H9NCO
    • Epitope ID:122969
    • Isocyanic acid n-butyl ester
    • CHEMBL27104
    • Tox21_200437
    • BBL027371
    • STL308735
    • AKOS000120793
    • GS-3292
    • NCGC00248614-01
    • NCGC00257991-01
    • CAS-111-36-4
    • n-Butyl isocyanate [UN2485] [Poison]
    • DB-040967
    • I0118
    • NS00007113
    • EN300-20857
    • Q15632798

  • Applications

    n-Butyl isocyanate (CAS 111-36-4) is a reactive intermediate used to prepare polyurethane prepolymers and polymers. In industrial manufacturing, it serves as a building block for resin systems in coatings and polyurethane formulations, is used to formulate urethane-based adhesives and sealants, and contributes to the production of elastomeric polymers and flexible polyurethane foams for cushioning and insulation applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 208.9
    methanol 225.59
    isopropanol 132.02
    water 0.51
    ethyl acetate 180.46
    n-propanol 143.27
    acetone 313.76
    n-butanol 127.68
    acetonitrile 154.06
    DMF 694.0
    toluene 44.98
    isobutanol 102.42
    1,4-dioxane 175.37
    methyl acetate 191.63
    THF 439.7
    2-butanone 201.5
    n-pentanol 83.47
    sec-butanol 106.68
    n-hexane 12.38
    ethylene glycol 78.09
    NMP 919.25
    cyclohexane 19.53
    DMSO 928.02
    n-butyl acetate 201.34
    n-octanol 68.25
    chloroform 481.47
    n-propyl acetate 109.52
    acetic acid 484.59
    dichloromethane 564.28
    cyclohexanone 412.39
    propylene glycol 101.28
    isopropyl acetate 113.79
    DMAc 375.63
    2-ethoxyethanol 112.11
    isopentanol 112.74
    n-heptane 10.38
    ethyl formate 155.2
    1,2-dichloroethane 381.32
    n-hexanol 120.36
    2-methoxyethanol 256.6
    isobutyl acetate 67.36
    tetrachloromethane 58.53
    n-pentyl acetate 111.4
    transcutol 671.43
    n-heptanol 58.73
    ethylbenzene 33.78
    MIBK 101.4
    2-propoxyethanol 188.19
    tert-butanol 154.11
    MTBE 84.19
    2-butoxyethanol 116.67
    propionic acid 261.57
    o-xylene 46.01
    formic acid 141.77
    diethyl ether 67.54
    m-xylene 43.76
    p-xylene 51.97
    chlorobenzene 186.93
    dimethyl carbonate 93.14
    n-octane 5.15
    formamide 220.16
    cyclopentanone 577.47
    2-pentanone 167.29
    anisole 88.48
    cyclopentyl methyl ether 150.27
    gamma-butyrolactone 761.22
    1-methoxy-2-propanol 211.89
    pyridine 304.07
    3-pentanone 110.27
    furfural 651.4
    n-dodecane 5.41
    diethylene glycol 163.81
    diisopropyl ether 28.06
    tert-amyl alcohol 126.29
    acetylacetone 271.01
    n-hexadecane 6.16
    acetophenone 131.14
    methyl propionate 174.81
    isopentyl acetate 176.07
    trichloroethylene 858.15
    n-nonanol 58.99
    cyclohexanol 134.9
    benzyl alcohol 93.58
    2-ethylhexanol 79.25
    isooctanol 48.11
    dipropyl ether 56.63
    1,2-dichlorobenzene 216.56
    ethyl lactate 80.69
    propylene carbonate 412.97
    n-methylformamide 310.48
    2-pentanol 83.93
    n-pentane 9.32
    1-propoxy-2-propanol 163.68
    1-methoxy-2-propyl acetate 199.33
    2-(2-methoxypropoxy) propanol 166.67
    mesitylene 33.0
    ε-caprolactone 350.51
    p-cymene 40.48
    epichlorohydrin 564.64
    1,1,1-trichloroethane 270.78
    2-aminoethanol 127.18
    morpholine-4-carbaldehyde 446.56
    sulfolane 1095.09
    2,2,4-trimethylpentane 8.23
    2-methyltetrahydrofuran 263.54
    n-hexyl acetate 174.47
    isooctane 6.49
    2-(2-butoxyethoxy)ethanol 222.21
    sec-butyl acetate 71.63
    tert-butyl acetate 141.24
    decalin 14.29
    glycerin 145.16
    diglyme 310.43
    acrylic acid 290.43
    isopropyl myristate 60.71
    n-butyric acid 311.58
    acetyl acetate 159.66
    di(2-ethylhexyl) phthalate 88.4
    ethyl propionate 104.59
    nitromethane 621.81
    1,2-diethoxyethane 123.07
    benzonitrile 160.23
    trioctyl phosphate 62.32
    1-bromopropane 137.88
    gamma-valerolactone 614.37
    n-decanol 44.47
    triethyl phosphate 68.09
    4-methyl-2-pentanol 55.13
    propionitrile 125.26
    vinylene carbonate 368.45
    1,1,2-trichlorotrifluoroethane 455.86
    DMS 178.53
    cumene 31.77
    2-octanol 46.15
    2-hexanone 106.65
    octyl acetate 83.74
    limonene 64.75
    1,2-dimethoxyethane 182.35
    ethyl orthosilicate 57.57
    tributyl phosphate 84.38
    diacetone alcohol 215.24
    N,N-dimethylaniline 74.98
    acrylonitrile 223.71
    aniline 107.79
    1,3-propanediol 164.3
    bromobenzene 186.42
    dibromomethane 310.33
    1,1,2,2-tetrachloroethane 629.78
    2-methyl-cyclohexyl acetate 108.97
    tetrabutyl urea 114.29
    diisobutyl methanol 53.31
    2-phenylethanol 120.47
    styrene 46.07
    dioctyl adipate 115.44
    dimethyl sulfate 215.91
    ethyl butyrate 118.66
    methyl lactate 139.55
    butyl lactate 131.46
    diethyl carbonate 88.22
    propanediol butyl ether 182.09
    triethyl orthoformate 80.15
    p-tert-butyltoluene 41.16
    methyl 4-tert-butylbenzoate 151.69
    morpholine 266.57
    tert-butylamine 86.28
    n-dodecanol 34.76
    dimethoxymethane 181.42
    ethylene carbonate 248.67
    cyrene 155.88
    2-ethoxyethyl acetate 162.91
    2-ethylhexyl acetate 128.92
    1,2,4-trichlorobenzene 267.55
    4-methylpyridine 247.13
    dibutyl ether 68.89
    2,6-dimethyl-4-heptanol 53.31
    DEF 242.25
    dimethyl isosorbide 291.85
    tetrachloroethylene 374.22
    eugenol 168.38
    triacetin 177.77
    span 80 190.57
    1,4-butanediol 67.5
    1,1-dichloroethane 277.83
    2-methyl-1-pentanol 82.41
    methyl formate 219.09
    2-methyl-1-butanol 99.19
    n-decane 7.81
    butyronitrile 133.25
    3,7-dimethyl-1-octanol 77.16
    1-chlorooctane 44.08
    1-chlorotetradecane 18.65
    n-nonane 7.28
    undecane 6.37
    tert-butylcyclohexane 12.74
    cyclooctane 5.95
    cyclopentanol 209.44
    tetrahydropyran 184.14
    tert-amyl methyl ether 71.9
    2,5,8-trioxanonane 241.68
    1-hexene 42.57
    2-isopropoxyethanol 77.84
    2,2,2-trifluoroethanol 133.77
    methyl butyrate 157.97

    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