1,3-Bis(isocyanatomethyl)cyclohexane

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  • Identifiers

    CAS number
    38661-72-2

    Molecular formula
    C10H14N2O2

    SMILES
    C1CC(CC(C1)CN=C=O)CN=C=O

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 63.6%
    Pungent 53.4%
    Radish 46.57%
    Vegetable 28.2%
    Fatty 25.41%
    Aldehydic 23.9%
    Fishy 23.2%
    Metallic 21.78%
    Cabbage 21.73%
    Spicy 21.72%

     

    Flavor
    Bitter 57.82%
    Horseradish 23.04%
    Nitrile 21.43%
    Gooseberry 21.04%
    Shrimp 20.82%
    Taco 20.34%
    Alkaline 20.19%
    Formyl 20.12%
    Odorless 19.7%
    Oriental 19.6%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.49 (neutral)

    Molecular weight
    194.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    297°C

    Flash point

    • 133.02 ˚C est.

  • Synonyms

    • 1,3-Bis(isocyanatomethyl)cyclohexane
    • 38661-72-2
    • 1,3-Bis(methylisocyanate)cyclohexane
    • DTXSID6044933
    • Cyclohexane, 1,3-bis(isocyanatomethyl)-
    • DTXCID4024933
    • EYM450423G
    • J173.798H
    • RefChem:414037
    • 1,3-bis(NCOMe)cyclohexane
    • 609-567-4
    • MFCD00129947
    • 13-bis(isocyanatomethyl)cyclohexane
    • 75138-76-0
    • 1,3-Bis(isocyanatomethyl)cyclohexane (mixt. cis & trans)
    • Takenate 600
    • [3-(isocyanatomethyl)cyclohexyl]methanisocyanate
    • UNII-EYM450423G
    • ISOCYANIC ACID, CYCLOHEXANE-1,3-DIYLDIMETHYLENEDI-
    • SCHEMBL43488
    • CHEMBL3184736
    • 1,3-diisocyanato methylcyclohexane
    • 1,3-diisocyanato methyl-cyclohexane
    • NBA66172
    • Tox21_301661
    • SBB061672
    • 1,3-bis(isocyanatomethyl)-cyclohexane
    • AKOS000120106
    • 1,3-bis-(isocyanato-methyl)-cyclohexane
    • NCGC00256035-01
    • AS-81199
    • CAS-38661-72-2
    • 1,3-Bis(isocyanatomethyl)cyclohexane, 99%,
    • NS00020516
    • ST51047665
    • EN300-20550
    • E78128
    • 1,3-Bis(methylisocyanate)cyclohexane [Diisocyanates]
    • F2191-0301
    • 38661-72-2

  • Applications

    1,3-Bis(isocyanatomethyl)cyclohexane (CAS 38661-72-2) is an aliphatic diisocyanate used as a crosslinking coreactant in polyurethane chemistry. In typical industrial practice, it is employed to produce polyurethane coatings and sealants with high weather and UV resistance; polyurethane adhesives for structural bonding in automotive, construction, and electronics; polyurethane elastomers for wear-resistant and elastic parts; prepolymers or polyurethanes for plastics and composite matrices; and as a crosslinker to boost hardness and thermal/mechanical performance of polyurethane networks. It may also be considered in industrial coatings formulations and composite matrices.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29.37
    methanol 39.12
    isopropanol 14.15
    water 0.05
    ethyl acetate 64.73
    n-propanol 17.89
    acetone 102.32
    n-butanol 14.46
    acetonitrile 45.25
    DMF 211.55
    toluene 74.31
    isobutanol 11.46
    1,4-dioxane 54.11
    methyl acetate 57.91
    THF 239.14
    2-butanone 83.44
    n-pentanol 12.28
    sec-butanol 11.84
    n-hexane 1.33
    ethylene glycol 11.89
    NMP 448.23
    cyclohexane 2.37
    DMSO 595.81
    n-butyl acetate 51.71
    n-octanol 5.03
    chloroform 334.58
    n-propyl acetate 36.86
    acetic acid 98.01
    dichloromethane 460.66
    cyclohexanone 167.53
    propylene glycol 14.78
    isopropyl acetate 41.1
    DMAc 203.68
    2-ethoxyethanol 44.13
    isopentanol 16.03
    n-heptane 1.06
    ethyl formate 47.21
    1,2-dichloroethane 297.36
    n-hexanol 15.01
    2-methoxyethanol 93.83
    isobutyl acetate 20.34
    tetrachloromethane 23.63
    n-pentyl acetate 25.81
    transcutol 362.19
    n-heptanol 7.25
    ethylbenzene 24.89
    MIBK 36.52
    2-propoxyethanol 55.98
    tert-butanol 17.49
    MTBE 16.43
    2-butoxyethanol 33.21
    propionic acid 48.97
    o-xylene 41.77
    formic acid 66.82
    diethyl ether 17.47
    m-xylene 43.76
    p-xylene 32.99
    chlorobenzene 156.71
    dimethyl carbonate 46.97
    n-octane 0.4
    formamide 141.14
    cyclopentanone 319.65
    2-pentanone 62.38
    anisole 58.22
    cyclopentyl methyl ether 76.2
    gamma-butyrolactone 385.76
    1-methoxy-2-propanol 61.01
    pyridine 229.47
    3-pentanone 47.95
    furfural 431.27
    n-dodecane 0.31
    diethylene glycol 54.83
    diisopropyl ether 6.83
    tert-amyl alcohol 16.5
    acetylacetone 136.12
    n-hexadecane 0.39
    acetophenone 88.42
    methyl propionate 63.86
    isopentyl acetate 47.86
    trichloroethylene 865.05
    n-nonanol 5.11
    cyclohexanol 21.73
    benzyl alcohol 60.82
    2-ethylhexanol 11.58
    isooctanol 6.63
    dipropyl ether 13.34
    1,2-dichlorobenzene 154.26
    ethyl lactate 29.65
    propylene carbonate 167.48
    n-methylformamide 122.43
    2-pentanol 9.43
    n-pentane 0.95
    1-propoxy-2-propanol 39.34
    1-methoxy-2-propyl acetate 79.4
    2-(2-methoxypropoxy) propanol 57.87
    mesitylene 22.26
    ε-caprolactone 136.37
    p-cymene 14.96
    epichlorohydrin 468.39
    1,1,1-trichloroethane 151.16
    2-aminoethanol 21.4
    morpholine-4-carbaldehyde 225.92
    sulfolane 694.63
    2,2,4-trimethylpentane 1.0
    2-methyltetrahydrofuran 111.02
    n-hexyl acetate 31.61
    isooctane 0.77
    2-(2-butoxyethoxy)ethanol 74.16
    sec-butyl acetate 25.12
    tert-butyl acetate 49.94
    decalin 2.58
    glycerin 35.87
    diglyme 148.74
    acrylic acid 73.54
    isopropyl myristate 10.34
    n-butyric acid 60.99
    acetyl acetate 64.01
    di(2-ethylhexyl) phthalate 22.39
    ethyl propionate 35.99
    nitromethane 241.13
    1,2-diethoxyethane 43.87
    benzonitrile 95.27
    trioctyl phosphate 11.07
    1-bromopropane 58.58
    gamma-valerolactone 334.76
    n-decanol 3.78
    triethyl phosphate 23.49
    4-methyl-2-pentanol 7.89
    propionitrile 32.42
    vinylene carbonate 136.0
    1,1,2-trichlorotrifluoroethane 309.41
    DMS 66.78
    cumene 14.89
    2-octanol 4.12
    2-hexanone 37.85
    octyl acetate 14.61
    limonene 17.85
    1,2-dimethoxyethane 68.14
    ethyl orthosilicate 19.51
    tributyl phosphate 17.86
    diacetone alcohol 74.39
    N,N-dimethylaniline 39.78
    acrylonitrile 83.15
    aniline 98.42
    1,3-propanediol 29.09
    bromobenzene 178.4
    dibromomethane 213.65
    1,1,2,2-tetrachloroethane 511.3
    2-methyl-cyclohexyl acetate 35.22
    tetrabutyl urea 25.26
    diisobutyl methanol 8.02
    2-phenylethanol 53.61
    styrene 36.98
    dioctyl adipate 25.74
    dimethyl sulfate 146.93
    ethyl butyrate 37.05
    methyl lactate 55.65
    butyl lactate 32.93
    diethyl carbonate 29.08
    propanediol butyl ether 39.72
    triethyl orthoformate 24.86
    p-tert-butyltoluene 14.25
    methyl 4-tert-butylbenzoate 55.68
    morpholine 83.49
    tert-butylamine 8.89
    n-dodecanol 2.8
    dimethoxymethane 85.08
    ethylene carbonate 85.3
    cyrene 76.78
    2-ethoxyethyl acetate 59.91
    2-ethylhexyl acetate 35.76
    1,2,4-trichlorobenzene 223.64
    4-methylpyridine 193.78
    dibutyl ether 8.93
    2,6-dimethyl-4-heptanol 8.02
    DEF 82.57
    dimethyl isosorbide 134.75
    tetrachloroethylene 265.69
    eugenol 56.44
    triacetin 58.05
    span 80 39.56
    1,4-butanediol 11.33
    1,1-dichloroethane 158.84
    2-methyl-1-pentanol 14.84
    methyl formate 92.11
    2-methyl-1-butanol 13.7
    n-decane 0.5
    butyronitrile 29.08
    3,7-dimethyl-1-octanol 9.3
    1-chlorooctane 4.68
    1-chlorotetradecane 1.82
    n-nonane 0.44
    undecane 0.39
    tert-butylcyclohexane 1.85
    cyclooctane 1.05
    cyclopentanol 34.01
    tetrahydropyran 49.48
    tert-amyl methyl ether 17.38
    2,5,8-trioxanonane 104.41
    1-hexene 7.1
    2-isopropoxyethanol 28.32
    2,2,2-trifluoroethanol 43.46
    methyl butyrate 49.84

    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