Hexane, 1,6-diisocyanato-2,4,4-trimethyl-

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  • Identifiers

    CAS number
    15646-96-5

    Molecular formula
    C11H18N2O2

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 61.06%
    Citrus 42.52%
    Aldehydic 40.48%
    Fresh 35.41%
    Fatty 34.59%
    Sweet 31.52%
    Pungent 30.13%
    Floral 24.32%
    Herbal 24.31%
    Radish 23.96%

     

    Flavor
    Green 55.28%
    Bitter 34.36%
    Herbal 23.91%
    Tomato leaf 19.42%
    Green pepper 19.38%
    Gooseberry 19.3%
    Syrup 19.29%
    Heather 18.99%
    Butyric 18.9%
    Genet 18.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    8.12 (weak base)

    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

    • 117.33 ˚C est.

  • Synonyms

    • 15646-96-5
    • 2,4,4-Trimethylhexamethylene diisocyanate
    • Hexane, 1,6-diisocyanato-2,4,4-trimethyl-
    • 2,4,4-TRIMETHYL-1,6-DIISOCYANATOHEXANE
    • EINECS 239-714-4
    • DTXSID70864611
    • RefChem:146114
    • DTXCID70813109
    • 1,6-diisocyanato-2,4,4-trimethylhexane
    • trimethyl-1,6-hexamethylene diisocyanate
    • 2,4,4-Trimethylhexa-1,6-diyl diisocyanate
    • 2,4,4-trimethylhexamethylenediisocyanate
    • SCHEMBL27676
    • 2,4,4-trimethylhexamethylenediisocyanate [Diisocyanates]
    • SCHEMBL28747627
    • DB-276675
    • NS00051135
    • 15646-96-5

  • Applications

    Hexane, 1,6-diisocyanato-2,4,4-trimethyl- is a reactive aliphatic diisocyanate used primarily as a polyurethane building block. In industry it functions as a reactive curative and chain extender for polyols to produce polyurethanes in coatings (industrial and automotive) where aliphatic diisocyanates offer weathering and color stability; as a crosslinker for polyurethane adhesives and sealants for wood, plastics, and composites; in flexible and rigid polyurethane foams and elastomers for cushioning, insulation, and sound attenuation; in coatings and inks as a crosslinking component; in specialty polyurethane resins for electronics encapsulation and protective coatings; and as an intermediate in the synthesis of high-performance polyurethane polymer systems, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 309.67
    methanol 340.27
    isopropanol 185.07
    water 0.45
    ethyl acetate 289.43
    n-propanol 234.48
    acetone 431.25
    n-butanol 192.35
    acetonitrile 174.03
    DMF 786.87
    toluene 210.1
    isobutanol 168.45
    1,4-dioxane 208.33
    methyl acetate 262.38
    THF 801.85
    2-butanone 384.58
    n-pentanol 125.28
    sec-butanol 186.12
    n-hexane 15.62
    ethylene glycol 64.73
    NMP 1084.07
    cyclohexane 18.5
    DMSO 939.91
    n-butyl acetate 221.2
    n-octanol 51.7
    chloroform 1050.8
    n-propyl acetate 175.89
    acetic acid 422.41
    dichloromethane 901.63
    cyclohexanone 561.01
    propylene glycol 124.0
    isopropyl acetate 218.47
    DMAc 737.94
    2-ethoxyethanol 217.23
    isopentanol 177.14
    n-heptane 6.2
    ethyl formate 173.37
    1,2-dichloroethane 697.71
    n-hexanol 143.59
    2-methoxyethanol 423.85
    isobutyl acetate 123.12
    tetrachloromethane 115.7
    n-pentyl acetate 115.31
    transcutol 1039.84
    n-heptanol 56.24
    ethylbenzene 89.83
    MIBK 232.93
    2-propoxyethanol 300.26
    tert-butanol 225.09
    MTBE 198.09
    2-butoxyethanol 152.87
    propionic acid 237.47
    o-xylene 118.98
    formic acid 243.49
    diethyl ether 161.4
    m-xylene 157.36
    p-xylene 111.9
    chlorobenzene 318.63
    dimethyl carbonate 154.05
    n-octane 2.46
    formamide 345.28
    cyclopentanone 838.93
    2-pentanone 347.21
    anisole 205.3
    cyclopentyl methyl ether 424.05
    gamma-butyrolactone 806.9
    1-methoxy-2-propanol 365.75
    pyridine 436.31
    3-pentanone 248.77
    furfural 703.97
    n-dodecane 1.69
    diethylene glycol 221.5
    diisopropyl ether 52.94
    tert-amyl alcohol 216.81
    acetylacetone 418.81
    n-hexadecane 2.05
    acetophenone 240.87
    methyl propionate 292.3
    isopentyl acetate 212.29
    trichloroethylene 1626.32
    n-nonanol 45.29
    cyclohexanol 205.9
    benzyl alcohol 186.19
    2-ethylhexanol 80.28
    isooctanol 46.15
    dipropyl ether 71.98
    1,2-dichlorobenzene 302.59
    ethyl lactate 113.46
    propylene carbonate 407.95
    n-methylformamide 403.96
    2-pentanol 138.78
    n-pentane 13.44
    1-propoxy-2-propanol 205.54
    1-methoxy-2-propyl acetate 302.73
    2-(2-methoxypropoxy) propanol 188.9
    mesitylene 80.97
    ε-caprolactone 465.58
    p-cymene 51.6
    epichlorohydrin 1041.55
    1,1,1-trichloroethane 611.81
    2-aminoethanol 163.19
    morpholine-4-carbaldehyde 606.77
    sulfolane 1279.14
    2,2,4-trimethylpentane 10.64
    2-methyltetrahydrofuran 565.9
    n-hexyl acetate 177.61
    isooctane 8.47
    2-(2-butoxyethoxy)ethanol 257.48
    sec-butyl acetate 143.2
    tert-butyl acetate 278.72
    decalin 13.46
    glycerin 159.82
    diglyme 434.65
    acrylic acid 256.05
    isopropyl myristate 48.19
    n-butyric acid 336.45
    acetyl acetate 195.2
    di(2-ethylhexyl) phthalate 73.46
    ethyl propionate 169.0
    nitromethane 633.62
    1,2-diethoxyethane 157.81
    benzonitrile 209.24
    trioctyl phosphate 46.21
    1-bromopropane 306.4
    gamma-valerolactone 848.71
    n-decanol 30.3
    triethyl phosphate 76.48
    4-methyl-2-pentanol 88.43
    propionitrile 170.76
    vinylene carbonate 331.39
    1,1,2-trichlorotrifluoroethane 781.34
    DMS 206.04
    cumene 59.22
    2-octanol 34.68
    2-hexanone 191.51
    octyl acetate 69.67
    limonene 73.01
    1,2-dimethoxyethane 280.67
    ethyl orthosilicate 70.93
    tributyl phosphate 69.87
    diacetone alcohol 363.71
    N,N-dimethylaniline 153.45
    acrylonitrile 261.56
    aniline 274.9
    1,3-propanediol 193.76
    bromobenzene 340.89
    dibromomethane 561.82
    1,1,2,2-tetrachloroethane 1295.9
    2-methyl-cyclohexyl acetate 139.76
    tetrabutyl urea 85.34
    diisobutyl methanol 43.72
    2-phenylethanol 176.38
    styrene 110.21
    dioctyl adipate 92.93
    dimethyl sulfate 374.58
    ethyl butyrate 137.9
    methyl lactate 196.41
    butyl lactate 135.03
    diethyl carbonate 90.92
    propanediol butyl ether 187.09
    triethyl orthoformate 95.44
    p-tert-butyltoluene 53.15
    methyl 4-tert-butylbenzoate 173.4
    morpholine 414.75
    tert-butylamine 126.95
    n-dodecanol 19.79
    dimethoxymethane 360.59
    ethylene carbonate 242.79
    cyrene 210.98
    2-ethoxyethyl acetate 208.09
    2-ethylhexyl acetate 157.85
    1,2,4-trichlorobenzene 422.17
    4-methylpyridine 495.04
    dibutyl ether 50.7
    2,6-dimethyl-4-heptanol 43.72
    DEF 373.33
    dimethyl isosorbide 365.11
    tetrachloroethylene 632.15
    eugenol 166.95
    triacetin 191.31
    span 80 148.9
    1,4-butanediol 71.04
    1,1-dichloroethane 652.39
    2-methyl-1-pentanol 127.37
    methyl formate 273.2
    2-methyl-1-butanol 184.66
    n-decane 3.38
    butyronitrile 181.3
    3,7-dimethyl-1-octanol 65.58
    1-chlorooctane 34.33
    1-chlorotetradecane 9.27
    n-nonane 3.17
    undecane 2.3
    tert-butylcyclohexane 12.78
    cyclooctane 6.88
    cyclopentanol 255.95
    tetrahydropyran 311.71
    tert-amyl methyl ether 190.89
    2,5,8-trioxanonane 263.07
    1-hexene 75.56
    2-isopropoxyethanol 154.5
    2,2,2-trifluoroethanol 180.02
    methyl butyrate 228.01

    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