Isophorone diisocyanate

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  • Identifiers

    CAS number
    4098-71-9

    Molecular formula
    C12H18N2O2

    SMILES
    CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 58.58%
    Citrus 32.72%
    Pungent 31.95%
    Aldehydic 31.52%
    Fresh 29.32%
    Spicy 28.2%
    Herbal 26.15%
    Fatty 25.99%
    Radish 23.68%
    Sweet 23.6%

     

    Flavor
    Bitter 37.37%
    Green 35.4%
    Woody 34.42%
    Fruity 30.52%
    Spicy 27.19%
    Herbal 24.6%
    Spice 21.85%
    Earthy 20.06%
    Gooseberry 19.92%
    Heather 19.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    8.22 (weak base)

    Molecular weight
    222.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • -76 °F (NTP, 1992)
    • Approximately -60 °C
    • -60 °C
    • -76 °F

    Boiling point

    • 316 °F at 10 mmHg (NTP, 1992)
    • BP: 158 °C at 10 torr
    • at 1.33kPa: 158 °C

    Flash point

    • 127.18 ˚C est.
    • greater than 200 °F (NTP, 1992)
    • 155 °C, Closed cup
    • 155 °C c.c.
    • 311 °F

    Solubility expt.

    • less than 1 mg/mL at 77 °F (NTP, 1992)
    • Completely miscible with esters, ketones, ethers, and aromatic and aliphatic hydrocarbons.
    • Solubility in water, g/100ml: 15 (reaction)
    • Decomposes

  • Synonyms

    • ISOPHORONE DIISOCYANATE
    • 4098-71-9
    • IPDI
    • 5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
    • Isophorone diamine diisocyanate
    • Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-
    • 3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate
    • 3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate
    • DTXSID0023826
    • Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester
    • CHEBI:53214
    • 3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate
    • DTXCID903826
    • 43B0856528
    • 1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane
    • 1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane
    • 1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane
    • 1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane
    • RefChem:7641
    • 3-isocyanatomethyl-3,5,5-trimethylcyclohexyl-isocyanate
    • 223-861-6
    • MFCD00064956
    • 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane
    • 1-isocyanato-3-isocyanatomethyl-3,5,5-trimethylcyclohexane
    • CAS-4098-71-9
    • CCRIS 6252
    • HSDB 6337
    • EINECS 223-861-6
    • UN2290
    • BRN 2726467
    • Vestanat IPDI
    • UNII-43B0856528
    • Isophorone diisocyanate [Diisocyanates]
    • Epitope ID:113238
    • EC 223-861-6
    • SCHEMBL15846
    • Isophorone diisocyanate, 98%
    • Isophorone diisocyanate (IPDI)
    • CHEMBL1509442
    • SCHEMBL27259114
    • SCHEMBL28693509
    • 3-ISOCYANATOMETHYL-3,5,5- TRIMETHYLCYCLOHEXYL ISOCYANATE
    • Tox21_201520
    • Tox21_300298
    • ISOPHORONE DIISOCYANATE [HSDB]
    • AKOS000120330
    • (+/-)-ISOPHORONE DIISOCYANATE
    • UN 2290
    • NCGC00091745-01
    • NCGC00091745-02
    • NCGC00091745-03
    • NCGC00091745-04
    • NCGC00254143-01
    • NCGC00259070-01
    • ISOPHORONE DIISOCYANATE, (+/-)-
    • I0314
    • NS00011466
    • ST50825731
    • EN300-20558
    • Isophorone diisocyanate [UN2290] [Poison]
    • A825377
    • F520915
    • Q415415
    • methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester
    • 1,1,5,5-Tetramethylcyclohexane-.alpha.',3-diisocyanate
    • 3-(isocyanatomethyl)-3,5,5-trimethylcyclohexanisocyanate
    • F2191-0302
    • 1-isocyanato-3,3,5-trimethyl-5-isocyanatomethylcyclohexane
    • 3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate
    • 5-isocyanato-1-isocyanatomethyl-1,3,3-trimethylcyclohexane
    • 1-iso cyanato-3,3,5-trimethyl-5-isocyanatomethyl cyclohexane
    • 1-isocyanato-3,3,5-trimethyl-5-isocyanato methyl cyclohexane
    • 1-isocyanato-3,3,5-trimethyl-5-isocyanatomethyl cyclohexane
    • 1-isocyanato-3-isocyanatomethyl-3,5,5-trimethyl cyclohexane
    • 1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane
    • Isocyanic acid, diester with 5-hydroxy-1,3,3-trimethylcyclohexanemethanol
    • 4098-71-9

  • Applications

    Isophorone diisocyanate (CAS 4098-71-9) is a key diisocyanate monomer for polyurethane production, used to form polyurethane prepolymers for coatings and industrial paints, adhesives and sealants, and polyurethane foams (rigid and flexible); it also enables elastomeric polyurethane and polyurea formulations for coatings and elastic parts, serves as a crosslinking component in UV-curable coating systems, and acts as a building block in high-performance resins and plastics for industrial applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 160.56
    methanol 187.07
    isopropanol 87.98
    water 0.84
    ethyl acetate 202.59
    n-propanol 134.56
    acetone 247.58
    n-butanol 106.56
    acetonitrile 137.47
    DMF 465.36
    toluene 166.35
    isobutanol 88.56
    1,4-dioxane 136.68
    methyl acetate 180.1
    THF 562.26
    2-butanone 250.98
    n-pentanol 54.5
    sec-butanol 93.14
    n-hexane 6.53
    ethylene glycol 50.93
    NMP 961.45
    cyclohexane 9.34
    DMSO 528.15
    n-butyl acetate 153.58
    n-octanol 38.13
    chloroform 682.49
    n-propyl acetate 108.46
    acetic acid 303.73
    dichloromethane 623.63
    cyclohexanone 374.21
    propylene glycol 89.47
    isopropyl acetate 130.01
    DMAc 435.72
    2-ethoxyethanol 116.11
    isopentanol 85.09
    n-heptane 4.83
    ethyl formate 140.32
    1,2-dichloroethane 375.86
    n-hexanol 99.9
    2-methoxyethanol 265.32
    isobutyl acetate 67.98
    tetrachloromethane 69.75
    n-pentyl acetate 83.9
    transcutol 530.67
    n-heptanol 39.07
    ethylbenzene 59.96
    MIBK 129.22
    2-propoxyethanol 218.79
    tert-butanol 90.95
    MTBE 67.83
    2-butoxyethanol 105.19
    propionic acid 180.71
    o-xylene 83.22
    formic acid 208.38
    diethyl ether 81.28
    m-xylene 111.72
    p-xylene 65.55
    chlorobenzene 241.93
    dimethyl carbonate 135.76
    n-octane 1.65
    formamide 270.42
    cyclopentanone 629.67
    2-pentanone 222.99
    anisole 139.0
    cyclopentyl methyl ether 270.5
    gamma-butyrolactone 701.07
    1-methoxy-2-propanol 225.86
    pyridine 348.65
    3-pentanone 161.93
    furfural 625.76
    n-dodecane 1.09
    diethylene glycol 164.17
    diisopropyl ether 26.44
    tert-amyl alcohol 95.45
    acetylacetone 275.66
    n-hexadecane 1.32
    acetophenone 183.46
    methyl propionate 234.36
    isopentyl acetate 135.27
    trichloroethylene 1115.69
    n-nonanol 32.17
    cyclohexanol 114.39
    benzyl alcohol 132.17
    2-ethylhexanol 53.74
    isooctanol 29.88
    dipropyl ether 47.83
    1,2-dichlorobenzene 228.25
    ethyl lactate 84.49
    propylene carbonate 369.61
    n-methylformamide 304.41
    2-pentanol 69.13
    n-pentane 6.87
    1-propoxy-2-propanol 153.88
    1-methoxy-2-propyl acetate 225.46
    2-(2-methoxypropoxy) propanol 127.89
    mesitylene 49.73
    ε-caprolactone 359.99
    p-cymene 41.54
    epichlorohydrin 810.03
    1,1,1-trichloroethane 323.08
    2-aminoethanol 111.88
    morpholine-4-carbaldehyde 489.3
    sulfolane 972.8
    2,2,4-trimethylpentane 4.85
    2-methyltetrahydrofuran 359.76
    n-hexyl acetate 127.0
    isooctane 3.89
    2-(2-butoxyethoxy)ethanol 156.94
    sec-butyl acetate 77.33
    tert-butyl acetate 143.62
    decalin 6.94
    glycerin 120.91
    diglyme 262.08
    acrylic acid 215.1
    isopropyl myristate 30.76
    n-butyric acid 219.38
    acetyl acetate 140.6
    di(2-ethylhexyl) phthalate 54.75
    ethyl propionate 115.88
    nitromethane 489.14
    1,2-diethoxyethane 84.95
    benzonitrile 173.31
    trioctyl phosphate 35.73
    1-bromopropane 156.81
    gamma-valerolactone 662.01
    n-decanol 20.94
    triethyl phosphate 58.43
    4-methyl-2-pentanol 41.19
    propionitrile 116.59
    vinylene carbonate 319.35
    1,1,2-trichlorotrifluoroethane 557.51
    DMS 164.06
    cumene 37.11
    2-octanol 23.02
    2-hexanone 110.98
    octyl acetate 51.16
    limonene 51.9
    1,2-dimethoxyethane 140.73
    ethyl orthosilicate 48.86
    tributyl phosphate 51.09
    diacetone alcohol 203.8
    N,N-dimethylaniline 94.58
    acrylonitrile 196.83
    aniline 203.19
    1,3-propanediol 119.29
    bromobenzene 245.15
    dibromomethane 366.75
    1,1,2,2-tetrachloroethane 712.43
    2-methyl-cyclohexyl acetate 100.05
    tetrabutyl urea 63.7
    diisobutyl methanol 27.42
    2-phenylethanol 143.66
    styrene 68.67
    dioctyl adipate 65.01
    dimethyl sulfate 320.28
    ethyl butyrate 99.65
    methyl lactate 166.0
    butyl lactate 104.85
    diethyl carbonate 71.17
    propanediol butyl ether 126.55
    triethyl orthoformate 66.14
    p-tert-butyltoluene 38.85
    methyl 4-tert-butylbenzoate 127.05
    morpholine 262.91
    tert-butylamine 49.25
    n-dodecanol 13.38
    dimethoxymethane 241.96
    ethylene carbonate 215.45
    cyrene 171.45
    2-ethoxyethyl acetate 146.37
    2-ethylhexyl acetate 105.05
    1,2,4-trichlorobenzene 311.88
    4-methylpyridine 375.8
    dibutyl ether 28.08
    2,6-dimethyl-4-heptanol 27.42
    DEF 225.96
    dimethyl isosorbide 282.59
    tetrachloroethylene 377.77
    eugenol 126.79
    triacetin 142.59
    span 80 102.71
    1,4-butanediol 41.69
    1,1-dichloroethane 328.59
    2-methyl-1-pentanol 50.94
    methyl formate 250.19
    2-methyl-1-butanol 93.86
    n-decane 2.22
    butyronitrile 117.99
    3,7-dimethyl-1-octanol 41.4
    1-chlorooctane 23.42
    1-chlorotetradecane 5.89
    n-nonane 2.15
    undecane 1.5
    tert-butylcyclohexane 6.15
    cyclooctane 4.22
    cyclopentanol 162.6
    tetrahydropyran 179.06
    tert-amyl methyl ether 76.51
    2,5,8-trioxanonane 157.91
    1-hexene 30.96
    2-isopropoxyethanol 73.36
    2,2,2-trifluoroethanol 159.72
    methyl butyrate 145.51

    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