tert-Butyl isocyanate

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  • Identifiers

    CAS number
    1609-86-5

    Molecular formula
    C5H9NO

    SMILES
    CC(C)(C)N=C=O

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 51.27%
    Pungent 43.3%
    Herbal 42.59%
    Mint 37.23%
    Fruity 30.59%
    Camphoreous 29.42%
    Fresh 29.24%
    Ethereal 26.84%
    Spicy 26.79%
    Sharp 24.9%

     

    Flavor
    Green 55.03%
    Fruity 36.75%
    Pungent 36.58%
    Herbal 29.66%
    Earthy 27.61%
    Citrus 27.52%
    Woody 27.29%
    Sharp 25.46%
    Sweet 24.75%
    Tropical 24.1%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    7.18 (neutral)

    Molecular weight
    99.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    76°C

    Flash point

    • 13.13 ˚C est.

  • Synonyms

    • TERT-BUTYL ISOCYANATE
    • 1609-86-5
    • tert-butylisocyanate
    • 2-Isocyanato-2-methylpropane
    • Propane, 2-isocyanato-2-methyl-
    • t-butylisocyanate
    • T-BUTYL ISOCYANATE
    • Isocyanic acid, tert-butyl ester
    • 1,1-Dimethylethyl isocyanate
    • 2-isocyanato-2-methyl-propane
    • Butyl isocyanate, Tert-
    • 2RHQ1BS36D
    • tertbutyl isocyanate
    • CCRIS 3590
    • EINECS 216-544-9
    • UN2484
    • DTXSID6061818
    • EC 216-544-9
    • MFCD00002035
    • UNII-2RHQ1BS36D
    • nButyl isocyanate
    • nPropyl isocyanate
    • t-butyl-isocynate
    • tertbutylisocyanate
    • t-butyl-isocyanate
    • tBuNCO
    • t-Butyl Ester Isocyanic Acid; 2-Isocyanato-2-methylpropane; 1,1-Dimethylethyl Isocyanate; tert-Butyl Isocyanate; 2-Isocyanato-2-methyl-propane;
    • MONOISOCYANATES
    • tert-butyl-isocyanate
    • tert.-butyl isocyanate
    • t-C4H9NCO
    • Propane, 2isocyanato2methyl
    • tert-Butyl isocyanate, 97%
    • 2-Isocyanato-2-methylpropane #
    • DTXCID3035181
    • Isocyanic Acid tert-Butyl Ester
    • ALBB-021309
    • BCP24947
    • GEO-03743
    • STL185704
    • AKOS000120976
    • AB00190
    • FB01362
    • GS-0679
    • UN 2484
    • I0018
    • NS00006263
    • tert-Butyl isocyanate [UN2484] [Poison]
    • EN300-17382
    • A810213
    • InChI=1/C5H9NO/c1-5(2,3)6-4-7/h1-3H
    • Q26840779
    • F2190-0542
    • 2-Isocyanato-2-methylpropane; Isocyanic acid tert-butyl ester
    • 216-544-9

  • Applications

    tert-Butyl isocyanate (CAS 1609-86-5) is a reactive isocyanate used as an intermediate in polyurethane and polyurea chemistry, enabling polymer/plastics applications by forming urethane prepolymers and urethane-containing resins; it is employed in coatings/inks as a reactive component to form polyurethane coatings and protective finishes; in adhesives and sealants as a reactive urethane-forming component; serves as an intermediate in the production of specialty chemicals and urethane-containing additives; and is used in elastomer and foam systems to tailor mechanical properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 30.27
    methanol 51.2
    isopropanol 26.75
    water 6.85
    ethyl acetate 34.57
    n-propanol 28.91
    acetone 37.53
    n-butanol 23.21
    acetonitrile 28.76
    DMF 71.51
    toluene 15.71
    isobutanol 22.56
    1,4-dioxane 41.59
    methyl acetate 44.43
    THF 82.44
    2-butanone 33.72
    n-pentanol 13.76
    sec-butanol 30.98
    n-hexane 10.19
    ethylene glycol 25.76
    NMP 165.45
    cyclohexane 13.33
    DMSO 39.72
    n-butyl acetate 39.28
    n-octanol 35.05
    chloroform 122.47
    n-propyl acetate 20.4
    acetic acid 131.13
    dichloromethane 67.37
    cyclohexanone 57.03
    propylene glycol 46.06
    isopropyl acetate 24.87
    DMAc 93.62
    2-ethoxyethanol 18.75
    isopentanol 17.86
    n-heptane 11.83
    ethyl formate 24.73
    1,2-dichloroethane 34.76
    n-hexanol 46.2
    2-methoxyethanol 44.6
    isobutyl acetate 17.08
    tetrachloromethane 22.99
    n-pentyl acetate 25.0
    transcutol 86.86
    n-heptanol 26.11
    ethylbenzene 15.2
    MIBK 19.94
    2-propoxyethanol 62.12
    tert-butanol 44.12
    MTBE 25.52
    2-butoxyethanol 32.75
    propionic acid 74.93
    o-xylene 22.52
    formic acid 44.78
    diethyl ether 17.09
    m-xylene 19.33
    p-xylene 21.53
    chlorobenzene 33.52
    dimethyl carbonate 27.22
    n-octane 5.75
    formamide 27.68
    cyclopentanone 78.99
    2-pentanone 24.95
    anisole 27.83
    cyclopentyl methyl ether 41.9
    gamma-butyrolactone 114.85
    1-methoxy-2-propanol 44.53
    pyridine 40.85
    3-pentanone 28.16
    furfural 90.91
    n-dodecane 6.77
    diethylene glycol 48.66
    diisopropyl ether 10.31
    tert-amyl alcohol 43.34
    acetylacetone 42.0
    n-hexadecane 7.03
    acetophenone 37.51
    methyl propionate 42.77
    isopentyl acetate 40.68
    trichloroethylene 89.5
    n-nonanol 33.38
    cyclohexanol 37.62
    benzyl alcohol 24.91
    2-ethylhexanol 34.9
    isooctanol 21.64
    dipropyl ether 25.37
    1,2-dichlorobenzene 46.66
    ethyl lactate 31.91
    propylene carbonate 88.24
    n-methylformamide 36.41
    2-pentanol 20.26
    n-pentane 8.65
    1-propoxy-2-propanol 59.02
    1-methoxy-2-propyl acetate 57.96
    2-(2-methoxypropoxy) propanol 72.18
    mesitylene 15.82
    ε-caprolactone 70.37
    p-cymene 24.17
    epichlorohydrin 62.36
    1,1,1-trichloroethane 62.73
    2-aminoethanol 38.56
    morpholine-4-carbaldehyde 89.73
    sulfolane 151.32
    2,2,4-trimethylpentane 8.46
    2-methyltetrahydrofuran 55.97
    n-hexyl acetate 53.75
    isooctane 5.34
    2-(2-butoxyethoxy)ethanol 65.95
    sec-butyl acetate 17.81
    tert-butyl acetate 35.54
    decalin 9.51
    glycerin 61.44
    diglyme 62.97
    acrylic acid 81.18
    isopropyl myristate 32.26
    n-butyric acid 58.15
    acetyl acetate 41.26
    di(2-ethylhexyl) phthalate 38.12
    ethyl propionate 28.1
    nitromethane 88.78
    1,2-diethoxyethane 21.85
    benzonitrile 32.12
    trioctyl phosphate 28.93
    1-bromopropane 23.17
    gamma-valerolactone 87.32
    n-decanol 28.84
    triethyl phosphate 30.18
    4-methyl-2-pentanol 15.14
    propionitrile 26.46
    vinylene carbonate 73.63
    1,1,2-trichlorotrifluoroethane 91.29
    DMS 54.07
    cumene 16.19
    2-octanol 20.89
    2-hexanone 18.78
    octyl acetate 42.66
    limonene 32.17
    1,2-dimethoxyethane 28.26
    ethyl orthosilicate 26.57
    tributyl phosphate 35.14
    diacetone alcohol 52.24
    N,N-dimethylaniline 30.12
    acrylonitrile 35.73
    aniline 29.01
    1,3-propanediol 30.74
    bromobenzene 31.05
    dibromomethane 49.76
    1,1,2,2-tetrachloroethane 89.26
    2-methyl-cyclohexyl acetate 46.62
    tetrabutyl urea 43.47
    diisobutyl methanol 23.19
    2-phenylethanol 45.5
    styrene 15.04
    dioctyl adipate 44.87
    dimethyl sulfate 50.7
    ethyl butyrate 31.87
    methyl lactate 46.69
    butyl lactate 39.35
    diethyl carbonate 30.66
    propanediol butyl ether 49.17
    triethyl orthoformate 28.53
    p-tert-butyltoluene 28.0
    methyl 4-tert-butylbenzoate 65.72
    morpholine 46.97
    tert-butylamine 31.36
    n-dodecanol 24.98
    dimethoxymethane 35.06
    ethylene carbonate 51.99
    cyrene 63.35
    2-ethoxyethyl acetate 30.12
    2-ethylhexyl acetate 34.6
    1,2,4-trichlorobenzene 62.19
    4-methylpyridine 38.83
    dibutyl ether 22.71
    2,6-dimethyl-4-heptanol 23.19
    DEF 34.48
    dimethyl isosorbide 108.77
    tetrachloroethylene 56.93
    eugenol 61.84
    triacetin 64.92
    span 80 80.34
    1,4-butanediol 13.04
    1,1-dichloroethane 46.25
    2-methyl-1-pentanol 13.9
    methyl formate 35.84
    2-methyl-1-butanol 21.06
    n-decane 9.02
    butyronitrile 19.32
    3,7-dimethyl-1-octanol 37.57
    1-chlorooctane 24.38
    1-chlorotetradecane 14.73
    n-nonane 8.56
    undecane 7.68
    tert-butylcyclohexane 11.17
    cyclooctane 6.24
    cyclopentanol 49.35
    tetrahydropyran 37.81
    tert-amyl methyl ether 28.19
    2,5,8-trioxanonane 72.06
    1-hexene 15.58
    2-isopropoxyethanol 16.6
    2,2,2-trifluoroethanol 57.66
    methyl butyrate 30.12

    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