Octadecyl isocyanate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    112-96-9

    Molecular formula
    C19H37NO

    SMILES
    CCCCCCCCCCCCCCCCCCN=C=O

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Fatty 68.44%
    Waxy 63.96%
    Citrus 42.49%
    Meaty 38.21%
    Oily 32.73%
    Fresh 32.04%
    Aldehydic 29.12%
    Fruit skin 27.16%
    Sweet 26.78%
    Fishy 26.43%

     

    Flavor
    Waxy 40.75%
    Fatty 27.34%
    Mild 24.5%
    Bland 24.09%
    Alkane 23.63%
    Faint 23.2%
    Slightly waxy 22.91%
    Delicate 21.84%
    Fat 21.36%
    Incense 21.24%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.8

    pKa est.
    9.62 (weak base)

    Molecular weight
    295.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    371°C

    Flash point

    • 166.18 ˚C est.

  • Synonyms

    • Octadecyl isocyanate
    • Octadecane, 1-isocyanato-
    • EINECS 204-019-7
    • BRN 1791451
    • DTXSID3038727
    • EC 204-019-7
    • 4-04-00-00834 (Beilstein Handbook Reference)
    • RefChem:167704
    • DTXCID1018727
    • 204-019-7
    • QWDQYHPOSSHSAW-UHFFFAOYSA-N
    • 112-96-9
    • 1-Isocyanatooctadecane
    • Stearyl isocyanate
    • Mondur O
    • Baykanol OI
    • n-Octadecyl isocyanate
    • 1-Octadecyl isocyanate
    • Bykanol OI
    • Isocyanic Acid n-Octadecyl Ester
    • Millionate O
    • Tonco-70
    • Isocyanic acid, octadecyl ester
    • Octadecylisocyanate
    • NSC 66466
    • QQ297B5H72
    • MFCD00002041
    • NSC-66466
    • Isocyanic Acid Stearyl Ester
    • Isocyanic Acid Octadecyl Ester
    • octadecanisocyanate
    • n-octadecylisocyanate
    • Octadecyl isocyanate, 98%
    • SCHEMBL26135
    • UNII-QQ297B5H72
    • SCHEMBL4110726
    • SCHEMBL4110727
    • SCHEMBL5556524
    • CH3-(CH2)17-NCO
    • NSC66466
    • Octadecyl isocyanate, technical grade
    • SBB068619
    • AKOS005258261
    • FO11675
    • AS-85245
    • BP-14034
    • DB-060264
    • I0130
    • NS00002208
    • 112O969
    • 112-96-9

  • Applications

    Octadecyl isocyanate (CAS 112-96-9) is used as a reactive monomer to introduce long-chain alkyl segments into polyurethane chemistries, enabling hydrophobic and lubricious properties in polyurethane resins and coatings. It is employed to prepare polyurethane wax-like modifiers and urethane-terminated additives for coatings, inks, and adhesives to improve water/oil repellency, slip, and gloss retention. It can function as a chain terminator or end-capper in polyurethane prepolymers, tailoring surface energy and chemical resistance of the resulting materials. In plastics and polymer composites, it may be used to modify surface characteristics and compatibility of polyurethanes with fillers or polymers. It is also encountered in specialty lubricants or anti-adhesion coatings where hydrophobic alkyl chains are beneficial. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.58
    methanol 7.45
    isopropanol 15.9
    water 0.0
    ethyl acetate 112.06
    n-propanol 15.3
    acetone 63.57
    n-butanol 22.5
    acetonitrile 20.53
    DMF 128.55
    toluene 73.21
    isobutanol 19.26
    1,4-dioxane 109.04
    methyl acetate 59.58
    THF 431.42
    2-butanone 101.86
    n-pentanol 22.92
    sec-butanol 22.69
    n-hexane 23.36
    ethylene glycol 0.69
    NMP 409.0
    cyclohexane 102.32
    DMSO 168.89
    n-butyl acetate 194.24
    n-octanol 38.52
    chloroform 510.57
    n-propyl acetate 168.45
    acetic acid 23.49
    dichloromethane 504.83
    cyclohexanone 412.61
    propylene glycol 3.07
    isopropyl acetate 135.8
    DMAc 229.49
    2-ethoxyethanol 47.83
    isopentanol 38.21
    n-heptane 28.66
    ethyl formate 41.97
    1,2-dichloroethane 362.63
    n-hexanol 29.75
    2-methoxyethanol 40.57
    isobutyl acetate 125.38
    tetrachloromethane 122.41
    n-pentyl acetate 256.21
    transcutol 405.79
    n-heptanol 32.39
    ethylbenzene 62.46
    MIBK 149.28
    2-propoxyethanol 67.41
    tert-butanol 45.3
    MTBE 100.25
    2-butoxyethanol 90.62
    propionic acid 27.72
    o-xylene 74.79
    formic acid 2.84
    diethyl ether 64.47
    m-xylene 69.64
    p-xylene 97.51
    chlorobenzene 145.7
    dimethyl carbonate 26.32
    n-octane 13.94
    formamide 8.01
    cyclopentanone 432.3
    2-pentanone 127.98
    anisole 120.31
    cyclopentyl methyl ether 257.44
    gamma-butyrolactone 330.09
    1-methoxy-2-propanol 60.66
    pyridine 187.42
    3-pentanone 109.54
    furfural 246.35
    n-dodecane 6.93
    diethylene glycol 17.76
    diisopropyl ether 56.29
    tert-amyl alcohol 54.17
    acetylacetone 187.2
    n-hexadecane 8.97
    acetophenone 169.98
    methyl propionate 78.01
    isopentyl acetate 204.64
    trichloroethylene 645.42
    n-nonanol 43.25
    cyclohexanol 76.33
    benzyl alcohol 55.57
    2-ethylhexanol 48.73
    isooctanol 42.27
    dipropyl ether 143.01
    1,2-dichlorobenzene 219.75
    ethyl lactate 54.84
    propylene carbonate 196.21
    n-methylformamide 28.4
    2-pentanol 26.53
    n-pentane 12.65
    1-propoxy-2-propanol 102.11
    1-methoxy-2-propyl acetate 180.94
    2-(2-methoxypropoxy) propanol 109.09
    mesitylene 67.16
    ε-caprolactone 319.59
    p-cymene 66.19
    epichlorohydrin 409.28
    1,1,1-trichloroethane 454.8
    2-aminoethanol 3.76
    morpholine-4-carbaldehyde 234.64
    sulfolane 701.38
    2,2,4-trimethylpentane 16.96
    2-methyltetrahydrofuran 314.17
    n-hexyl acetate 222.06
    isooctane 11.87
    2-(2-butoxyethoxy)ethanol 137.41
    sec-butyl acetate 150.7
    tert-butyl acetate 217.11
    decalin 42.12
    glycerin 6.11
    diglyme 352.88
    acrylic acid 19.65
    isopropyl myristate 89.06
    n-butyric acid 79.11
    acetyl acetate 86.1
    di(2-ethylhexyl) phthalate 56.76
    ethyl propionate 149.57
    nitromethane 69.61
    1,2-diethoxyethane 222.72
    benzonitrile 91.36
    trioctyl phosphate 43.23
    1-bromopropane 202.96
    gamma-valerolactone 445.72
    n-decanol 28.23
    triethyl phosphate 115.89
    4-methyl-2-pentanol 29.7
    propionitrile 32.68
    vinylene carbonate 125.04
    1,1,2-trichlorotrifluoroethane 229.01
    DMS 109.19
    cumene 53.59
    2-octanol 37.73
    2-hexanone 155.86
    octyl acetate 91.49
    limonene 124.08
    1,2-dimethoxyethane 207.64
    ethyl orthosilicate 114.23
    tributyl phosphate 64.29
    diacetone alcohol 155.6
    N,N-dimethylaniline 105.98
    acrylonitrile 33.81
    aniline 57.8
    1,3-propanediol 10.21
    bromobenzene 210.94
    dibromomethane 344.94
    1,1,2,2-tetrachloroethane 694.32
    2-methyl-cyclohexyl acetate 198.51
    tetrabutyl urea 109.52
    diisobutyl methanol 56.51
    2-phenylethanol 61.47
    styrene 74.27
    dioctyl adipate 139.87
    dimethyl sulfate 84.91
    ethyl butyrate 219.3
    methyl lactate 32.26
    butyl lactate 124.69
    diethyl carbonate 108.79
    propanediol butyl ether 63.63
    triethyl orthoformate 184.39
    p-tert-butyltoluene 65.98
    methyl 4-tert-butylbenzoate 190.45
    morpholine 160.08
    tert-butylamine 37.94
    n-dodecanol 20.43
    dimethoxymethane 76.75
    ethylene carbonate 112.99
    cyrene 127.75
    2-ethoxyethyl acetate 216.07
    2-ethylhexyl acetate 190.94
    1,2,4-trichlorobenzene 263.42
    4-methylpyridine 191.44
    dibutyl ether 169.23
    2,6-dimethyl-4-heptanol 56.51
    DEF 185.51
    dimethyl isosorbide 341.36
    tetrachloroethylene 375.96
    eugenol 126.96
    triacetin 222.85
    span 80 105.11
    1,4-butanediol 5.25
    1,1-dichloroethane 288.71
    2-methyl-1-pentanol 37.04
    methyl formate 21.06
    2-methyl-1-butanol 31.29
    n-decane 16.59
    butyronitrile 49.31
    3,7-dimethyl-1-octanol 57.78
    1-chlorooctane 83.45
    1-chlorotetradecane 24.84
    n-nonane 16.42
    undecane 9.91
    tert-butylcyclohexane 31.77
    cyclooctane 29.69
    cyclopentanol 75.81
    tetrahydropyran 218.1
    tert-amyl methyl ether 107.64
    2,5,8-trioxanonane 201.23
    1-hexene 50.96
    2-isopropoxyethanol 55.48
    2,2,2-trifluoroethanol 13.37
    methyl butyrate 209.92

    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