1,6-Diisocyanato-2,2,4-trimethylhexane

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  • Identifiers

    CAS number
    16938-22-0

    Molecular formula
    C11H18N2O2

    SMILES
    CC(CCN=C=O)CC(C)(C)CN=C=O

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 64.78%
    Citrus 44.62%
    Aldehydic 43.3%
    Fresh 37.48%
    Fatty 34.46%
    Sweet 33.09%
    Pungent 29.05%
    Floral 26.93%
    Herbal 25.3%
    Ozone 23.91%

     

    Flavor
    Green 55.52%
    Bitter 33.29%
    Herbal 23.28%
    Tomato leaf 19.54%
    Green pepper 19.43%
    Gooseberry 19.32%
    Syrup 19.28%
    Heather 19.11%
    Carrot 18.84%
    Genet 18.82%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    7.93 (neutral)

    Molecular weight
    210.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    276°C

    Flash point

    • 118.24 ˚C est.

  • Synonyms

    • 1,6-DIISOCYANATO-2,2,4-TRIMETHYLHEXANE
    • 16938-22-0
    • 2,2,4-Trimethylhexamethylene diisocyanate
    • 2,2,4-Trimethylhexa-1,6-diyl diisocyanate
    • Hexane, 1,6-diisocyanato-2,2,4-trimethyl-
    • 2,2,4-Trimethyl-1,6-diisocyanatohexane
    • X92D8F674P
    • EINECS 241-001-8
    • DTXSID0044602
    • 2,2,4-trimethyl-1,6-hexamethylene diisocyanate
    • 2,2,4-TRIMETHYLHEXANE 1,6-DIISOCYANATE
    • RefChem:417587
    • DTXCID8024602
    • 1,6-DIISOCYANATO-2,2,4-TRIMETHYLHEXANE, (+-)-
    • 32052-51-0
    • Hexane, 1,6-diisocyanato-2,2,4(or 2,4,4)-trimethyl-
    • UNII-X92D8F674P
    • 2,2,4-Trimethylhexamethylenediisocyanate
    • SCHEMBL37901
    • SCHEMBL8772830
    • Hexane,1,6-diisocyanato-2,2,4(or 2,4,4)-trimethyl-
    • 2,2,4-trimethyl hexamethylene diisocyanate
    • 2,2,4-trimethylhexame-thylene diisocyanate
    • DB-276674
    • DS-017375
    • NS00004040
    • 1,6-Diisocyanato-2,2,4-trimethylhexane, AldrichCPR
    • Q27293699
    • 2,2,4-Trimethylhexamethylenediisocyanate [Diisocyanates]
    • 1,6-DIISOCYANATO-2,2,4-TRIMETHYLHEXANE, (+/-)-
    • 16938-22-0

  • Applications

    1,6-Diisocyanato-2,2,4-trimethylhexane (CAS 16938-22-0) is used primarily as a diisocyanate monomer and crosslinking agent in polyurethane chemistry, enabling high-performance coatings and sealants with improved UV stability; it also serves as a reactive chain extender/precursor in elastomer and adhesive systems, and as a building block for polyurethane foams (rigid and flexible) used in automotive, construction, and furniture applications; additionally it participates in polyurea and composite coatings for protective layers and may be used in electronics encapsulation/potting resins.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 391.28
    methanol 455.49
    isopropanol 285.82
    water 0.38
    ethyl acetate 376.72
    n-propanol 302.09
    acetone 542.84
    n-butanol 252.27
    acetonitrile 233.7
    DMF 851.9
    toluene 217.31
    isobutanol 234.99
    1,4-dioxane 267.96
    methyl acetate 325.57
    THF 923.91
    2-butanone 474.22
    n-pentanol 173.77
    sec-butanol 246.07
    n-hexane 20.99
    ethylene glycol 82.03
    NMP 916.73
    cyclohexane 21.99
    DMSO 844.02
    n-butyl acetate 262.17
    n-octanol 79.27
    chloroform 1041.74
    n-propyl acetate 218.78
    acetic acid 469.09
    dichloromethane 894.68
    cyclohexanone 623.07
    propylene glycol 158.13
    isopropyl acetate 298.58
    DMAc 754.26
    2-ethoxyethanol 270.29
    isopentanol 260.35
    n-heptane 7.59
    ethyl formate 213.11
    1,2-dichloroethane 750.33
    n-hexanol 202.58
    2-methoxyethanol 545.22
    isobutyl acetate 168.54
    tetrachloromethane 121.1
    n-pentyl acetate 155.28
    transcutol 1101.18
    n-heptanol 81.47
    ethylbenzene 99.11
    MIBK 310.7
    2-propoxyethanol 391.1
    tert-butanol 359.27
    MTBE 324.8
    2-butoxyethanol 200.64
    propionic acid 282.37
    o-xylene 130.38
    formic acid 235.95
    diethyl ether 229.39
    m-xylene 177.01
    p-xylene 131.83
    chlorobenzene 317.97
    dimethyl carbonate 167.6
    n-octane 3.95
    formamide 299.0
    cyclopentanone 862.65
    2-pentanone 447.43
    anisole 227.88
    cyclopentyl methyl ether 487.32
    gamma-butyrolactone 778.17
    1-methoxy-2-propanol 473.6
    pyridine 416.72
    3-pentanone 295.57
    furfural 637.31
    n-dodecane 2.91
    diethylene glycol 275.79
    diisopropyl ether 77.86
    tert-amyl alcohol 299.0
    acetylacetone 495.78
    n-hexadecane 3.48
    acetophenone 246.42
    methyl propionate 342.12
    isopentyl acetate 270.92
    trichloroethylene 1560.64
    n-nonanol 68.06
    cyclohexanol 253.89
    benzyl alcohol 208.21
    2-ethylhexanol 106.98
    isooctanol 69.6
    dipropyl ether 89.49
    1,2-dichlorobenzene 293.38
    ethyl lactate 130.84
    propylene carbonate 412.4
    n-methylformamide 426.58
    2-pentanol 201.26
    n-pentane 17.26
    1-propoxy-2-propanol 255.84
    1-methoxy-2-propyl acetate 350.72
    2-(2-methoxypropoxy) propanol 209.39
    mesitylene 97.66
    ε-caprolactone 500.52
    p-cymene 60.12
    epichlorohydrin 1005.64
    1,1,1-trichloroethane 670.24
    2-aminoethanol 196.46
    morpholine-4-carbaldehyde 590.56
    sulfolane 1074.5
    2,2,4-trimethylpentane 15.12
    2-methyltetrahydrofuran 649.26
    n-hexyl acetate 234.68
    isooctane 12.46
    2-(2-butoxyethoxy)ethanol 304.03
    sec-butyl acetate 183.86
    tert-butyl acetate 360.67
    decalin 16.95
    glycerin 190.97
    diglyme 486.67
    acrylic acid 266.59
    isopropyl myristate 63.97
    n-butyric acid 428.3
    acetyl acetate 241.81
    di(2-ethylhexyl) phthalate 88.38
    ethyl propionate 204.08
    nitromethane 653.41
    1,2-diethoxyethane 201.82
    benzonitrile 234.82
    trioctyl phosphate 58.03
    1-bromopropane 360.03
    gamma-valerolactone 856.04
    n-decanol 46.06
    triethyl phosphate 83.0
    4-methyl-2-pentanol 131.48
    propionitrile 228.84
    vinylene carbonate 331.45
    1,1,2-trichlorotrifluoroethane 763.09
    DMS 232.2
    cumene 69.59
    2-octanol 55.8
    2-hexanone 246.56
    octyl acetate 89.96
    limonene 83.93
    1,2-dimethoxyethane 360.46
    ethyl orthosilicate 80.18
    tributyl phosphate 82.22
    diacetone alcohol 458.83
    N,N-dimethylaniline 168.15
    acrylonitrile 315.32
    aniline 279.86
    1,3-propanediol 245.9
    bromobenzene 343.43
    dibromomethane 606.14
    1,1,2,2-tetrachloroethane 1236.77
    2-methyl-cyclohexyl acetate 155.27
    tetrabutyl urea 100.68
    diisobutyl methanol 61.82
    2-phenylethanol 207.66
    styrene 119.25
    dioctyl adipate 106.3
    dimethyl sulfate 347.75
    ethyl butyrate 151.67
    methyl lactate 220.39
    butyl lactate 166.65
    diethyl carbonate 97.74
    propanediol butyl ether 237.05
    triethyl orthoformate 105.72
    p-tert-butyltoluene 61.56
    methyl 4-tert-butylbenzoate 197.06
    morpholine 484.21
    tert-butylamine 190.89
    n-dodecanol 31.05
    dimethoxymethane 425.6
    ethylene carbonate 257.46
    cyrene 218.79
    2-ethoxyethyl acetate 245.17
    2-ethylhexyl acetate 192.88
    1,2,4-trichlorobenzene 389.56
    4-methylpyridine 499.83
    dibutyl ether 72.67
    2,6-dimethyl-4-heptanol 61.82
    DEF 418.09
    dimethyl isosorbide 373.95
    tetrachloroethylene 610.37
    eugenol 194.71
    triacetin 216.35
    span 80 173.19
    1,4-butanediol 94.73
    1,1-dichloroethane 761.5
    2-methyl-1-pentanol 171.88
    methyl formate 289.29
    2-methyl-1-butanol 253.23
    n-decane 5.56
    butyronitrile 253.85
    3,7-dimethyl-1-octanol 93.6
    1-chlorooctane 50.45
    1-chlorotetradecane 14.24
    n-nonane 5.28
    undecane 3.85
    tert-butylcyclohexane 17.38
    cyclooctane 8.65
    cyclopentanol 304.38
    tetrahydropyran 388.33
    tert-amyl methyl ether 264.27
    2,5,8-trioxanonane 283.62
    1-hexene 99.92
    2-isopropoxyethanol 209.44
    2,2,2-trifluoroethanol 189.07
    methyl butyrate 276.19

    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