Hexamethylene diisocyanate

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  • Identifiers

    CAS number
    822-06-0

    Molecular formula
    C8H12N2O2

    SMILES
    C(CCCN=C=O)CCN=C=O

    Safety labels

    Acute Toxic
    Acute Toxic

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Pungent 49.67%
    Green 47.65%
    Radish 38.68%
    Fatty 38.06%
    Fishy 28.74%
    Sweet 27.65%
    Citrus 26.29%
    Aldehydic 24.59%
    Fresh 23.78%
    Cabbage 23.77%

     

    Flavor
    Bitter 39.99%
    Horseradish 22.51%
    Radish 21.53%
    Gooseberry 20.95%
    Green 20.59%
    Nitrile 20.37%
    Pumpkin 19.87%
    Oriental 19.73%
    Formyl 19.7%
    Taco 19.56%

     

    Odor impact est.
    Low

    Odor threshold

    • The absolute perception limit is 0.001 ppm and 100% recognition at 0.02 ppm.

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.53 (neutral)

    Molecular weight
    168.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • -67 °F (NTP, 1992)
    • -67 °C (-89 °F)
    • -67 °C
    • -89 °F

    Boiling point

    • 491 °F at 760 mmHg (NTP, 1992)
    • 213 °C (415 °F)
    • BP: 121-122 °C at 9 mm Hg
    • 255 °C
    • 415 °F

    Flash point

    • 110.2 ˚C est.
    • 284 °F (NTP, 1992)
    • 140 °C o.c.
    • 284 °F

    Solubility expt.

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

  • Synonyms

    • 1,6-Diisocyanatohexane
    • HEXAMETHYLENE DIISOCYANATE
    • 822-06-0
    • 1,6-Hexamethylene diisocyanate
    • Hexane, 1,6-diisocyanato-
    • Hexane 1,6-diisocyanate
    • 1,6-Hexylene diisocyanate
    • Hexamethylene-1,6-diisocyanate
    • hexamethylenediisocyanate
    • 1,6-Hexanediol diisocyanate
    • Isocyanic acid, hexamethylene ester
    • TL 78
    • HDI
    • Szesciometylenodwuizocyjanian
    • Metyleno-bis-fenyloizocyjanian
    • CHEBI:53578
    • HSDB 6134
    • Hexamethylene diisocyanate, 1,6-
    • EINECS 212-485-8
    • UNII-0I70A3I1UF
    • MFCD00002047
    • NSC 11687
    • BRN 0956709
    • CCRIS 8431
    • DTXSID4024143
    • AI3-28285
    • Isocyanic acid, diester with 1,6-hexanediol
    • 1,6-diisocyanato-hexane
    • NSC-11687
    • 1,6-diisocyanatohexamethylene
    • 0I70A3I1UF
    • DTXCID004143
    • Hexamethylene 1,6-diisocyanate
    • 1,6-hexamethylene di-isocyanate
    • EC 212-485-8
    • 4-04-00-01349 (Beilstein Handbook Reference)
    • Desmodur N
    • HEXAMETHYLENE DIISOCYANATE [HSDB]
    • Hexamethylene-1,6-diisocyanate [Diisocyanates]
    • HEXAMETHYLENE-1,6-DIISOCYANATE (DIISOCYANATES)
    • 1,6-hexane diisocyanate
    • HDI cpd
    • 53895-37-7
    • CAS-822-06-0
    • Hexamethylendiisokyanat [Czech]
    • Hexamethylendiisokyanat
    • UN2281
    • hexamethylene di-isocyanate
    • Szesciometylenodwuizocyjanian [Polish]
    • Metyleno-bis-fenyloizocyjanian [Polish]
    • Desmodur H
    • 1,6diisocyanatohexane
    • Hexane 1,6diisocyanate
    • Hexane,6-diisocyanato-
    • 1,6-diisocyanato hexane
    • Hexamethylene diisocianate
    • WLN: OCN6NCO
    • 1,6Hexylene diisocyanate
    • Hexane, 1,6diisocyanato
    • Metylenobisfenyloizocyjanian
    • 1,6Hexanediol diisocyanate
    • Epitope ID:115018
    • Isocyanic acid,6-hexanediol
    • Hexamethylene1,6diisocyanate
    • SCHEMBL15038
    • 1,6hexamethylene diisocyanate
    • Hexamethylene diisocyanic acid
    • OCN-(CH2)6-NCO
    • 1,6-hexamethylene-diisocyanate
    • 1,6-Diisocyanatohexane, 98%
    • GTPL6291
    • CHEMBL1896533
    • HEXANE,1,6-DIISOCYANATE
    • Hexamethylene diisocyanate (ACGIH)
    • NSC11687
    • Tox21_202206
    • Tox21_300161
    • STL301890
    • AKOS000120355
    • NCGC00164175-01
    • NCGC00164175-02
    • NCGC00164175-03
    • NCGC00254122-01
    • NCGC00259755-01
    • 88357-62-4
    • PD051392
    • S 90
    • S-90
    • DB-225988
    • Isocyanic acid, diester with 1,6hexanediol
    • H0324
    • NS00008899
    • 1,6-HEXAMETHYLENE DIISOCYANATE [INCI]
    • EN300-20358
    • Hexamethylene diisocyanate [UN2281] [Poison]
    • A840272
    • Q418197
    • Hexamethylene diisocyanate, purum, >=98.0% (GC)
    • Hexamethylene diisocyanate, puriss., >=99.0% (GC)
    • 1,6-diisocyanatohexane, HDI, hexamethylene-1,6-diisocyanate, 1,6-hexamethylene diisocyanate
    • 11142-52-2
    • 212-485-8
    • 618-151-1

  • Applications

    Hexamethylene diisocyanate, CAS 822-06-0, is a key monomer for polyurethane production and is widely used in polyurethane coatings (notably UV-stable coatings for metal and wood), PU adhesives, PU sealants, PU elastomers, and PU resins for industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.56
    methanol 30.75
    isopropanol 13.63
    water 0.03
    ethyl acetate 41.41
    n-propanol 15.37
    acetone 92.47
    n-butanol 13.66
    acetonitrile 38.79
    DMF 292.63
    toluene 41.24
    isobutanol 11.21
    1,4-dioxane 44.45
    methyl acetate 42.14
    THF 181.73
    2-butanone 67.05
    n-pentanol 13.63
    sec-butanol 12.69
    n-hexane 3.9
    ethylene glycol 8.01
    NMP 470.84
    cyclohexane 4.98
    DMSO 580.08
    n-butyl acetate 41.9
    n-octanol 5.99
    chloroform 312.62
    n-propyl acetate 34.45
    acetic acid 74.64
    dichloromethane 389.71
    cyclohexanone 139.71
    propylene glycol 10.32
    isopropyl acetate 32.25
    DMAc 244.2
    2-ethoxyethanol 37.28
    isopentanol 15.37
    n-heptane 1.85
    ethyl formate 30.93
    1,2-dichloroethane 251.52
    n-hexanol 12.84
    2-methoxyethanol 65.91
    isobutyl acetate 21.24
    tetrachloromethane 24.13
    n-pentyl acetate 25.1
    transcutol 237.36
    n-heptanol 6.45
    ethylbenzene 24.2
    MIBK 33.28
    2-propoxyethanol 38.54
    tert-butanol 23.11
    MTBE 25.7
    2-butoxyethanol 25.14
    propionic acid 34.68
    o-xylene 32.13
    formic acid 32.76
    diethyl ether 21.81
    m-xylene 29.25
    p-xylene 32.77
    chlorobenzene 96.15
    dimethyl carbonate 30.09
    n-octane 0.71
    formamide 75.43
    cyclopentanone 273.57
    2-pentanone 53.59
    anisole 48.67
    cyclopentyl methyl ether 68.56
    gamma-butyrolactone 261.49
    1-methoxy-2-propanol 48.5
    pyridine 152.27
    3-pentanone 46.35
    furfural 279.23
    n-dodecane 0.58
    diethylene glycol 34.95
    diisopropyl ether 8.25
    tert-amyl alcohol 21.65
    acetylacetone 102.13
    n-hexadecane 0.72
    acetophenone 71.22
    methyl propionate 47.49
    isopentyl acetate 39.71
    trichloroethylene 626.8
    n-nonanol 6.08
    cyclohexanol 21.02
    benzyl alcohol 41.21
    2-ethylhexanol 10.84
    isooctanol 6.28
    dipropyl ether 15.76
    1,2-dichlorobenzene 114.88
    ethyl lactate 24.15
    propylene carbonate 107.53
    n-methylformamide 82.89
    2-pentanol 10.16
    n-pentane 2.16
    1-propoxy-2-propanol 31.27
    1-methoxy-2-propyl acetate 55.84
    2-(2-methoxypropoxy) propanol 48.62
    mesitylene 17.86
    ε-caprolactone 104.59
    p-cymene 13.64
    epichlorohydrin 288.61
    1,1,1-trichloroethane 147.18
    2-aminoethanol 16.5
    morpholine-4-carbaldehyde 196.23
    sulfolane 615.5
    2,2,4-trimethylpentane 2.19
    2-methyltetrahydrofuran 94.98
    n-hexyl acetate 33.23
    isooctane 1.42
    2-(2-butoxyethoxy)ethanol 54.36
    sec-butyl acetate 24.68
    tert-butyl acetate 44.91
    decalin 5.0
    glycerin 23.99
    diglyme 117.23
    acrylic acid 52.53
    isopropyl myristate 11.89
    n-butyric acid 46.04
    acetyl acetate 44.26
    di(2-ethylhexyl) phthalate 20.81
    ethyl propionate 34.86
    nitromethane 173.21
    1,2-diethoxyethane 39.38
    benzonitrile 61.86
    trioctyl phosphate 10.68
    1-bromopropane 74.01
    gamma-valerolactone 238.04
    n-decanol 4.58
    triethyl phosphate 23.54
    4-methyl-2-pentanol 8.07
    propionitrile 27.73
    vinylene carbonate 91.38
    1,1,2-trichlorotrifluoroethane 238.78
    DMS 53.34
    cumene 15.4
    2-octanol 4.64
    2-hexanone 40.23
    octyl acetate 15.21
    limonene 19.21
    1,2-dimethoxyethane 75.21
    ethyl orthosilicate 20.23
    tributyl phosphate 17.58
    diacetone alcohol 57.15
    N,N-dimethylaniline 43.0
    acrylonitrile 62.04
    aniline 54.29
    1,3-propanediol 20.58
    bromobenzene 124.37
    dibromomethane 212.87
    1,1,2,2-tetrachloroethane 459.26
    2-methyl-cyclohexyl acetate 35.25
    tetrabutyl urea 26.53
    diisobutyl methanol 8.7
    2-phenylethanol 32.87
    styrene 34.23
    dioctyl adipate 27.64
    dimethyl sulfate 115.51
    ethyl butyrate 32.72
    methyl lactate 38.45
    butyl lactate 28.13
    diethyl carbonate 24.19
    propanediol butyl ether 29.9
    triethyl orthoformate 24.15
    p-tert-butyltoluene 13.32
    methyl 4-tert-butylbenzoate 49.99
    morpholine 74.57
    tert-butylamine 14.11
    n-dodecanol 3.49
    dimethoxymethane 73.1
    ethylene carbonate 56.71
    cyrene 63.97
    2-ethoxyethyl acetate 44.93
    2-ethylhexyl acetate 32.61
    1,2,4-trichlorobenzene 157.24
    4-methylpyridine 127.98
    dibutyl ether 13.45
    2,6-dimethyl-4-heptanol 8.7
    DEF 89.08
    dimethyl isosorbide 113.65
    tetrachloroethylene 229.4
    eugenol 50.4
    triacetin 52.32
    span 80 37.21
    1,4-butanediol 9.24
    1,1-dichloroethane 145.57
    2-methyl-1-pentanol 16.02
    methyl formate 56.12
    2-methyl-1-butanol 13.54
    n-decane 0.95
    butyronitrile 26.77
    3,7-dimethyl-1-octanol 9.74
    1-chlorooctane 6.78
    1-chlorotetradecane 2.81
    n-nonane 0.86
    undecane 0.72
    tert-butylcyclohexane 3.7
    cyclooctane 1.78
    cyclopentanol 33.9
    tetrahydropyran 48.69
    tert-amyl methyl ether 25.39
    2,5,8-trioxanonane 85.76
    1-hexene 15.24
    2-isopropoxyethanol 26.1
    2,2,2-trifluoroethanol 32.86
    methyl butyrate 49.41

    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