Cyclohexyl isocyanate

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  • Identifiers

    CAS number
    3173-53-3

    Molecular formula
    C7H11NO

    SMILES
    C1CCC(CC1)N=C=O

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 83.21%
    Pungent 42.35%
    Aldehydic 40.44%
    Radish 36.55%
    Fruity 33.17%
    Fatty 32.94%
    Leafy 30.88%
    Vegetable 28.85%
    Fresh 27.55%
    Grassy 26.29%

     

    Flavor
    Bitter 43.35%
    Spicy 26.77%
    Shrimp 23.08%
    Oily 22.5%
    Cinnamon 21.96%
    Alkaline 21.81%
    Horseradish 21.62%
    Spice 21.6%
    Gooseberry 21.39%
    Red hots 21.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.41 (neutral)

    Molecular weight
    125.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -112 °F (NTP, 1992)

    Boiling point

    • 334 to 338 °F at 760 mmHg (NTP, 1992)
    • 172 °C
    • 168 °C

    Flash point

    • 59.56 ˚C est.
    • 120 °F (NTP, 1992)
    • 120 °F
    • 48 °C (closed cup)
    • 48 °C c.c.

    Solubility expt.

    • Reacts with water (decomposes) (NTP, 1992)
    • Solubility in water: reaction

  • Synonyms

    • Cyclohexyl isocyanate
    • ISOCYANATOCYCLOHEXANE
    • 3173-53-3
    • Cyclohexane, isocyanato-
    • Cyclohexylisocyanate
    • Isocyanato-cyclohexane
    • Isocyanic acid, cyclohexyl ester
    • CHEBI:136604
    • EINECS 221-639-3
    • NSC 87419
    • UN2488
    • UNII-T699595BLW
    • cyclohexane isocyanate
    • Isocyanic Acid Cyclohexyl Ester
    • DTXSID8025464
    • AI3-28283
    • HSDB 8037
    • NSC-87419
    • DTXCID705464
    • Cyclohexyl ester of isocyanic acid
    • EC 221-639-3
    • T699595BLW
    • CHI
    • UN 2488
    • cyclohexyl-isocyanate
    • MFCD00003840
    • isocyanato cyclohexane
    • cyclohexane, isocyanato
    • 1-isocyanato cyclohexane
    • Epitope ID:120375
    • SCHEMBL8620
    • Cyclohexyl isocyanate, 98%
    • CHEMBL26886
    • NSC87419
    • Tox21_200234
    • STL146740
    • AKOS000119299
    • AB00329
    • NCGC00090947-01
    • NCGC00090947-02
    • NCGC00090947-03
    • NCGC00257788-01
    • LS-13297
    • CAS-3173-53-3
    • Cyclohexyl isocyanate [UN2488] [Poison]
    • I0122
    • NS00010287
    • EN300-19006
    • E78839
    • A820971
    • Q1147530
    • F2190-0543
    • Isocyanatocyclohexane Isocyanic acid cyclohexyl ester CHI

  • Applications

    Cyclohexyl isocyanate (CAS 3173-53-3) is primarily used as a reactive intermediate in polyurethane and polyurea chemistry, where it reacts with polyols or amines to form urethane or urea linkages. It serves as a building block for flexible polyurethane resins, coatings, and elastomeric materials, and is commonly employed to prepare prepolymers and specialty polymers used in coatings, adhesives, and sealants. It is also used to synthesize cyclohexyl carbamate and other urethane derivatives for functional polymer systems and surface-modifying agents. In electronics and industrial applications, it finds use in encapsulants and adhesive systems for assemblies and potting compounds, subject to handling controls and regulations. Handling and formulation with cyclohexyl isocyanate require appropriate safety measures and compliance with local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 206.15
    methanol 195.96
    isopropanol 165.53
    water 0.26
    ethyl acetate 333.31
    n-propanol 165.35
    acetone 551.02
    n-butanol 144.27
    acetonitrile 277.27
    DMF 939.9
    toluene 143.52
    isobutanol 126.86
    1,4-dioxane 359.1
    methyl acetate 321.59
    THF 947.3
    2-butanone 356.3
    n-pentanol 84.58
    sec-butanol 131.55
    n-hexane 21.48
    ethylene glycol 64.22
    NMP 1037.94
    cyclohexane 55.95
    DMSO 1034.81
    n-butyl acetate 248.58
    n-octanol 76.47
    chloroform 1279.94
    n-propyl acetate 161.51
    acetic acid 374.93
    dichloromethane 1274.99
    cyclohexanone 706.91
    propylene glycol 94.96
    isopropyl acetate 200.35
    DMAc 481.83
    2-ethoxyethanol 123.38
    isopentanol 133.72
    n-heptane 19.01
    ethyl formate 213.75
    1,2-dichloroethane 832.95
    n-hexanol 129.34
    2-methoxyethanol 297.81
    isobutyl acetate 96.0
    tetrachloromethane 125.15
    n-pentyl acetate 153.87
    transcutol 777.61
    n-heptanol 65.56
    ethylbenzene 76.87
    MIBK 173.07
    2-propoxyethanol 220.95
    tert-butanol 180.84
    MTBE 131.27
    2-butoxyethanol 139.9
    propionic acid 295.38
    o-xylene 96.73
    formic acid 112.9
    diethyl ether 143.38
    m-xylene 102.25
    p-xylene 105.52
    chlorobenzene 437.6
    dimethyl carbonate 170.15
    n-octane 9.17
    formamide 233.61
    cyclopentanone 1089.02
    2-pentanone 319.96
    anisole 156.85
    cyclopentyl methyl ether 302.11
    gamma-butyrolactone 1205.39
    1-methoxy-2-propanol 266.61
    pyridine 643.88
    3-pentanone 224.8
    furfural 871.62
    n-dodecane 8.29
    diethylene glycol 174.26
    diisopropyl ether 55.23
    tert-amyl alcohol 134.14
    acetylacetone 467.72
    n-hexadecane 9.68
    acetophenone 197.37
    methyl propionate 311.7
    isopentyl acetate 214.49
    trichloroethylene 1846.52
    n-nonanol 68.36
    cyclohexanol 185.67
    benzyl alcohol 139.0
    2-ethylhexanol 86.58
    isooctanol 55.71
    dipropyl ether 104.33
    1,2-dichlorobenzene 427.37
    ethyl lactate 97.0
    propylene carbonate 600.13
    n-methylformamide 396.93
    2-pentanol 102.66
    n-pentane 19.5
    1-propoxy-2-propanol 191.65
    1-methoxy-2-propyl acetate 256.51
    2-(2-methoxypropoxy) propanol 167.78
    mesitylene 69.59
    ε-caprolactone 519.6
    p-cymene 60.19
    epichlorohydrin 1047.27
    1,1,1-trichloroethane 595.72
    2-aminoethanol 114.01
    morpholine-4-carbaldehyde 582.69
    sulfolane 1520.45
    2,2,4-trimethylpentane 11.69
    2-methyltetrahydrofuran 494.57
    n-hexyl acetate 235.39
    isooctane 10.45
    2-(2-butoxyethoxy)ethanol 236.13
    sec-butyl acetate 105.48
    tert-butyl acetate 218.03
    decalin 24.6
    glycerin 131.06
    diglyme 394.11
    acrylic acid 318.04
    isopropyl myristate 80.16
    n-butyric acid 368.8
    acetyl acetate 254.65
    di(2-ethylhexyl) phthalate 91.38
    ethyl propionate 165.93
    nitromethane 714.06
    1,2-diethoxyethane 187.84
    benzonitrile 278.86
    trioctyl phosphate 65.93
    1-bromopropane 331.48
    gamma-valerolactone 874.5
    n-decanol 51.1
    triethyl phosphate 83.81
    4-methyl-2-pentanol 69.34
    propionitrile 227.13
    vinylene carbonate 523.13
    1,1,2-trichlorotrifluoroethane 567.63
    DMS 255.94
    cumene 54.02
    2-octanol 50.39
    2-hexanone 154.64
    octyl acetate 106.11
    limonene 93.19
    1,2-dimethoxyethane 245.49
    ethyl orthosilicate 70.69
    tributyl phosphate 90.16
    diacetone alcohol 262.95
    N,N-dimethylaniline 111.84
    acrylonitrile 368.32
    aniline 216.95
    1,3-propanediol 164.68
    bromobenzene 487.49
    dibromomethane 736.82
    1,1,2,2-tetrachloroethane 1343.11
    2-methyl-cyclohexyl acetate 133.55
    tetrabutyl urea 125.39
    diisobutyl methanol 63.75
    2-phenylethanol 155.67
    styrene 103.7
    dioctyl adipate 130.18
    dimethyl sulfate 328.36
    ethyl butyrate 167.31
    methyl lactate 175.75
    butyl lactate 147.08
    diethyl carbonate 118.34
    propanediol butyl ether 182.59
    triethyl orthoformate 104.5
    p-tert-butyltoluene 59.92
    methyl 4-tert-butylbenzoate 188.84
    morpholine 480.54
    tert-butylamine 100.79
    n-dodecanol 39.8
    dimethoxymethane 341.94
    ethylene carbonate 384.37
    cyrene 169.18
    2-ethoxyethyl acetate 212.17
    2-ethylhexyl acetate 158.53
    1,2,4-trichlorobenzene 497.16
    4-methylpyridine 484.89
    dibutyl ether 105.46
    2,6-dimethyl-4-heptanol 63.75
    DEF 353.58
    dimethyl isosorbide 332.73
    tetrachloroethylene 728.65
    eugenol 185.66
    triacetin 219.7
    span 80 184.2
    1,4-butanediol 60.37
    1,1-dichloroethane 680.93
    2-methyl-1-pentanol 80.92
    methyl formate 306.95
    2-methyl-1-butanol 113.45
    n-decane 12.53
    butyronitrile 223.57
    3,7-dimethyl-1-octanol 87.13
    1-chlorooctane 69.68
    1-chlorotetradecane 28.04
    n-nonane 12.13
    undecane 9.92
    tert-butylcyclohexane 18.87
    cyclooctane 15.99
    cyclopentanol 305.46
    tetrahydropyran 408.63
    tert-amyl methyl ether 101.45
    2,5,8-trioxanonane 272.43
    1-hexene 71.73
    2-isopropoxyethanol 91.15
    2,2,2-trifluoroethanol 141.63
    methyl butyrate 227.48

    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