Isopropyl isocyanate

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  • Identifiers

    CAS number
    1795-48-8

    Molecular formula
    C4H7NO

    SMILES
    CC(C)N=C=O

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Pungent 65.55%
    Green 58.92%
    Fruity 37.71%
    Ethereal 37.45%
    Radish 36.76%
    Sharp 32.81%
    Cocoa 32.27%
    Vegetable 28.25%
    Nutty 26.23%
    Cheesy 25.93%

     

    Flavor
    Pungent 54.1%
    Mustard 43.45%
    Green 25.34%
    Horseradish 23.71%
    Garlic 22.21%
    Sharp 21.26%
    Formyl 20.49%
    Ethereal 20.36%
    Mousy 20.22%
    Matches 19.83%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.29 (neutral)

    Molecular weight
    85.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    79°C

    Flash point

    • 7.61 ˚C est.

  • Synonyms

    • Isopropyl isocyanate
    • 2-Isocyanatopropane
    • 1795-48-8
    • Propane, 2-isocyanato-
    • Isocyanic Acid Isopropyl Ester
    • 2-isocyanato-propane
    • iso-propyl isocyanate
    • Isocyanic acid, isopropyl ester
    • 1-methylethyl isocyanate
    • EINECS 217-276-5
    • UN2483
    • AI3-28282
    • DTXSID3061976
    • ISOPROPYLISOCYANATE
    • isopropylisocynate
    • isoproylisocyanate
    • 2-propylisocyanate
    • isoproyl isocyanate
    • i-propyl isocyanate
    • 2-propyl isocyanate
    • iso-propyl-isocyanat
    • i-PrNCO
    • 2- isocyanatopropane
    • 2-isocyanato propane
    • iso-propyl-isocyanate
    • Propane, 2isocyanato
    • n-isopropyl isocyanate
    • 1-methylethylisocyanate
    • methyl ethyl isocyanate
    • (1-methylethyl)isocyanate
    • (1-methylethyl) isocyanate
    • (CH3)2CHNCO
    • 2-Isocyanatopropane, 95%
    • Isopropyl isocyanate, >=98%
    • K7N2Z27VQ9
    • DTXCID9035701
    • ALBB-003059
    • BCP15287
    • BBL037676
    • MFCD00002037
    • STK502579
    • AKOS000191573
    • AB00193
    • UN 2483
    • DB-044370
    • I0110
    • NS00025913
    • EN300-31876
    • E80393
    • A812458
    • Isopropyl isocyanate [UN2483] [Flammable liquid]
    • InChI=1/C4H7NO/c1-4(2)5-3-6/h4H,1-2H
    • Q26840874
    • F2190-0556
    • 217-276-5
    • Isocyanic Acid Isopropyl Ester; 1-Methylethyl Isocyanate; 2-Isocyanatopropane; Methyl Ethyl Isocyanate; Propan-2-yl Isocyanate; n-Isopropyl Isocyanate

  • Applications

    Isopropyl isocyanate (CAS 1795-48-8) is a reactive monoisocyanate used as an intermediate in polyurethane chemistry. It is commonly employed to prepare NCO-terminated prepolymers and to introduce isocyanate functionality into polyurethane, polyurea, and related polymers. Key applications include polyurethane coatings and coating resins, reactive adhesives and sealants, and both rigid and flexible polyurethane foams; it is also used in the synthesis of specialty polymers and engineering elastomers where controlled crosslinking or chain extension is desired. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 39.48
    methanol 57.06
    isopropanol 30.21
    water 3.08
    ethyl acetate 30.33
    n-propanol 32.1
    acetone 54.55
    n-butanol 26.22
    acetonitrile 32.14
    DMF 96.68
    toluene 9.32
    isobutanol 24.2
    1,4-dioxane 42.35
    methyl acetate 35.91
    THF 97.27
    2-butanone 34.25
    n-pentanol 16.58
    sec-butanol 27.74
    n-hexane 5.96
    ethylene glycol 28.23
    NMP 211.58
    cyclohexane 8.21
    DMSO 92.28
    n-butyl acetate 32.78
    n-octanol 25.28
    chloroform 121.27
    n-propyl acetate 18.46
    acetic acid 211.71
    dichloromethane 84.37
    cyclohexanone 74.95
    propylene glycol 39.13
    isopropyl acetate 19.3
    DMAc 88.6
    2-ethoxyethanol 22.17
    isopentanol 19.25
    n-heptane 5.07
    ethyl formate 24.64
    1,2-dichloroethane 46.57
    n-hexanol 35.88
    2-methoxyethanol 53.0
    isobutyl acetate 12.73
    tetrachloromethane 13.16
    n-pentyl acetate 24.79
    transcutol 112.46
    n-heptanol 19.44
    ethylbenzene 8.73
    MIBK 17.34
    2-propoxyethanol 54.4
    tert-butanol 39.25
    MTBE 16.91
    2-butoxyethanol 31.28
    propionic acid 84.73
    o-xylene 13.3
    formic acid 61.09
    diethyl ether 13.69
    m-xylene 10.53
    p-xylene 13.31
    chlorobenzene 31.97
    dimethyl carbonate 16.84
    n-octane 2.73
    formamide 45.03
    cyclopentanone 108.21
    2-pentanone 26.89
    anisole 18.47
    cyclopentyl methyl ether 36.88
    gamma-butyrolactone 146.3
    1-methoxy-2-propanol 48.21
    pyridine 48.02
    3-pentanone 24.18
    furfural 113.25
    n-dodecane 2.92
    diethylene glycol 45.99
    diisopropyl ether 6.24
    tert-amyl alcohol 33.41
    acetylacetone 42.43
    n-hexadecane 3.17
    acetophenone 29.22
    methyl propionate 33.16
    isopentyl acetate 31.03
    trichloroethylene 120.12
    n-nonanol 22.82
    cyclohexanol 36.58
    benzyl alcohol 23.4
    2-ethylhexanol 24.43
    isooctanol 15.93
    dipropyl ether 15.15
    1,2-dichlorobenzene 42.53
    ethyl lactate 22.55
    propylene carbonate 88.21
    n-methylformamide 47.55
    2-pentanol 19.35
    n-pentane 4.48
    1-propoxy-2-propanol 44.84
    1-methoxy-2-propyl acetate 39.63
    2-(2-methoxypropoxy) propanol 53.23
    mesitylene 8.65
    ε-caprolactone 79.19
    p-cymene 13.44
    epichlorohydrin 78.95
    1,1,1-trichloroethane 50.0
    2-aminoethanol 35.99
    morpholine-4-carbaldehyde 102.34
    sulfolane 218.23
    2,2,4-trimethylpentane 4.12
    2-methyltetrahydrofuran 59.46
    n-hexyl acetate 47.63
    isooctane 2.52
    2-(2-butoxyethoxy)ethanol 60.5
    sec-butyl acetate 13.08
    tert-butyl acetate 25.02
    decalin 5.43
    glycerin 55.08
    diglyme 64.77
    acrylic acid 103.58
    isopropyl myristate 21.5
    n-butyric acid 71.35
    acetyl acetate 32.89
    di(2-ethylhexyl) phthalate 30.93
    ethyl propionate 20.26
    nitromethane 133.54
    1,2-diethoxyethane 22.38
    benzonitrile 34.22
    trioctyl phosphate 22.59
    1-bromopropane 23.45
    gamma-valerolactone 113.76
    n-decanol 18.81
    triethyl phosphate 20.28
    4-methyl-2-pentanol 12.42
    propionitrile 25.0
    vinylene carbonate 79.39
    1,1,2-trichlorotrifluoroethane 97.47
    DMS 43.33
    cumene 9.4
    2-octanol 15.24
    2-hexanone 18.03
    octyl acetate 30.36
    limonene 19.64
    1,2-dimethoxyethane 28.73
    ethyl orthosilicate 17.62
    tributyl phosphate 27.39
    diacetone alcohol 44.32
    N,N-dimethylaniline 18.82
    acrylonitrile 40.14
    aniline 24.14
    1,3-propanediol 37.18
    bromobenzene 28.31
    dibromomethane 55.62
    1,1,2,2-tetrachloroethane 103.02
    2-methyl-cyclohexyl acetate 32.2
    tetrabutyl urea 35.47
    diisobutyl methanol 14.78
    2-phenylethanol 33.1
    styrene 10.19
    dioctyl adipate 35.79
    dimethyl sulfate 41.44
    ethyl butyrate 22.64
    methyl lactate 36.8
    butyl lactate 33.95
    diethyl carbonate 19.78
    propanediol butyl ether 47.42
    triethyl orthoformate 19.36
    p-tert-butyltoluene 13.73
    methyl 4-tert-butylbenzoate 46.38
    morpholine 53.48
    tert-butylamine 24.17
    n-dodecanol 15.4
    dimethoxymethane 29.8
    ethylene carbonate 51.17
    cyrene 50.45
    2-ethoxyethyl acetate 31.16
    2-ethylhexyl acetate 24.75
    1,2,4-trichlorobenzene 57.89
    4-methylpyridine 40.39
    dibutyl ether 17.36
    2,6-dimethyl-4-heptanol 14.78
    DEF 37.63
    dimethyl isosorbide 80.6
    tetrachloroethylene 61.47
    eugenol 48.26
    triacetin 51.54
    span 80 59.57
    1,4-butanediol 16.01
    1,1-dichloroethane 47.79
    2-methyl-1-pentanol 15.65
    methyl formate 38.37
    2-methyl-1-butanol 21.05
    n-decane 4.1
    butyronitrile 21.44
    3,7-dimethyl-1-octanol 25.71
    1-chlorooctane 16.21
    1-chlorotetradecane 8.14
    n-nonane 4.05
    undecane 3.35
    tert-butylcyclohexane 5.47
    cyclooctane 2.8
    cyclopentanol 59.14
    tetrahydropyran 40.76
    tert-amyl methyl ether 17.65
    2,5,8-trioxanonane 62.97
    1-hexene 12.78
    2-isopropoxyethanol 17.03
    2,2,2-trifluoroethanol 61.3
    methyl butyrate 25.93

    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