3-Isocyanato-2-methylfuran

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  • Identifiers

    CAS number
    921938-65-0

    Molecular formula
    C6H5NO2

    SMILES
    CC1=C(C=CO1)N=C=O

    Safety labels

  • Odor profile

    Fragrance
    Nutty 52.1%
    Roasted 40.56%
    Burnt 38.53%
    Caramellic 38.37%
    Sweet 36.25%
    Spicy 35.9%
    Almond 33.9%
    Pungent 33.19%
    Coffee 29.42%
    Bitter 26.49%

     

    Flavor
    Nutty 45.93%
    Sulfur 35.34%
    Popcorn 30.8%
    Bitter 29.43%
    Bread 27.32%
    Roasted 27.05%
    Roast 26.26%
    Chocolate 25.94%
    Almond 24.81%
    Cocoa 24.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.31 (neutral)

    Molecular weight
    123.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    153°C

    Flash point

    • 59.53 ˚C est.

  • Synonyms

    • 3-Isocyanato-2-methylfuran
    • 921938-65-0
    • 92183-41-0
    • 2-Methylfuran-3-yl isocyanate
    • FURAN,3-ISOCYANATO-2-METHYL-
    • MFCD09702376
    • 2-Methylfur-3-yl isocyanate
    • SCHEMBL990504
    • DTXSID70919317
    • AKOS000194953
    • 3-Isocyanato-2-methylfuran, AldrichCPR
    • EN300-86345
    • G23072
    • 92183-41-0

  • Applications

    3-Isocyanato-2-methylfuran, CAS 921938-65-0, is used primarily as an isocyanate-functional monomer in polyurethane formulations, enabling incorporation of a furyl group into the polymer backbone and facilitating network formation. It also serves as a reactive intermediate in coatings, inks, and adhesives, acting as a crosslinking/curing component to produce thermoset systems. In addition, it is employed in the synthesis of specialty polymers and resins for industrial applications, including electronics and high-performance composites, where furyl-containing structures can enhance properties. Its use is typically evaluated within specific formulation limits and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 47.34
    methanol 81.81
    isopropanol 37.6
    water 1.8
    ethyl acetate 34.85
    n-propanol 33.37
    acetone 79.63
    n-butanol 28.23
    acetonitrile 43.31
    DMF 305.29
    toluene 37.9
    isobutanol 27.47
    1,4-dioxane 112.95
    methyl acetate 73.58
    THF 103.47
    2-butanone 53.59
    n-pentanol 20.95
    sec-butanol 30.64
    n-hexane 1.38
    ethylene glycol 33.98
    NMP 150.13
    cyclohexane 2.09
    DMSO 329.78
    n-butyl acetate 19.13
    n-octanol 15.15
    chloroform 93.12
    n-propyl acetate 15.79
    acetic acid 24.72
    dichloromethane 112.05
    cyclohexanone 49.32
    propylene glycol 24.91
    isopropyl acetate 18.42
    DMAc 320.57
    2-ethoxyethanol 65.99
    isopentanol 29.34
    n-heptane 1.68
    ethyl formate 40.75
    1,2-dichloroethane 74.99
    n-hexanol 18.95
    2-methoxyethanol 131.89
    isobutyl acetate 11.52
    tetrachloromethane 15.75
    n-pentyl acetate 15.31
    transcutol 152.57
    n-heptanol 12.93
    ethylbenzene 19.26
    MIBK 24.25
    2-propoxyethanol 53.82
    tert-butanol 57.88
    MTBE 41.47
    2-butoxyethanol 35.43
    propionic acid 26.52
    o-xylene 29.64
    formic acid 36.54
    diethyl ether 26.96
    m-xylene 23.33
    p-xylene 26.8
    chlorobenzene 40.19
    dimethyl carbonate 44.13
    n-octane 1.16
    formamide 78.37
    cyclopentanone 71.25
    2-pentanone 31.32
    anisole 61.68
    cyclopentyl methyl ether 33.86
    gamma-butyrolactone 81.59
    1-methoxy-2-propanol 81.75
    pyridine 91.5
    3-pentanone 29.17
    furfural 125.92
    n-dodecane 1.86
    diethylene glycol 69.19
    diisopropyl ether 8.35
    tert-amyl alcohol 43.04
    acetylacetone 51.64
    n-hexadecane 2.08
    acetophenone 46.74
    methyl propionate 47.74
    isopentyl acetate 21.53
    trichloroethylene 125.55
    n-nonanol 14.61
    cyclohexanol 25.84
    benzyl alcohol 46.17
    2-ethylhexanol 13.72
    isooctanol 12.4
    dipropyl ether 13.01
    1,2-dichlorobenzene 42.01
    ethyl lactate 18.02
    propylene carbonate 38.54
    n-methylformamide 109.36
    2-pentanol 18.14
    n-pentane 1.52
    1-propoxy-2-propanol 34.16
    1-methoxy-2-propyl acetate 33.41
    2-(2-methoxypropoxy) propanol 55.76
    mesitylene 14.17
    ε-caprolactone 43.32
    p-cymene 11.92
    epichlorohydrin 123.49
    1,1,1-trichloroethane 54.4
    2-aminoethanol 41.89
    morpholine-4-carbaldehyde 174.87
    sulfolane 121.65
    2,2,4-trimethylpentane 2.07
    2-methyltetrahydrofuran 56.75
    n-hexyl acetate 23.94
    isooctane 1.56
    2-(2-butoxyethoxy)ethanol 57.9
    sec-butyl acetate 12.14
    tert-butyl acetate 24.71
    decalin 3.18
    glycerin 48.51
    diglyme 123.21
    acrylic acid 32.95
    isopropyl myristate 13.64
    n-butyric acid 24.89
    acetyl acetate 22.0
    di(2-ethylhexyl) phthalate 18.29
    ethyl propionate 18.51
    nitromethane 109.96
    1,2-diethoxyethane 38.37
    benzonitrile 44.36
    trioctyl phosphate 11.4
    1-bromopropane 31.56
    gamma-valerolactone 117.65
    n-decanol 12.13
    triethyl phosphate 17.58
    4-methyl-2-pentanol 14.78
    propionitrile 33.44
    vinylene carbonate 45.5
    1,1,2-trichlorotrifluoroethane 94.74
    DMS 35.89
    cumene 14.75
    2-octanol 10.17
    2-hexanone 20.33
    octyl acetate 16.26
    limonene 13.31
    1,2-dimethoxyethane 121.65
    ethyl orthosilicate 16.71
    tributyl phosphate 14.3
    diacetone alcohol 42.14
    N,N-dimethylaniline 50.13
    acrylonitrile 56.0
    aniline 51.48
    1,3-propanediol 51.22
    bromobenzene 43.11
    dibromomethane 61.48
    1,1,2,2-tetrachloroethane 97.55
    2-methyl-cyclohexyl acetate 19.0
    tetrabutyl urea 22.76
    diisobutyl methanol 11.1
    2-phenylethanol 32.02
    styrene 24.03
    dioctyl adipate 20.71
    dimethyl sulfate 103.46
    ethyl butyrate 16.43
    methyl lactate 39.69
    butyl lactate 18.11
    diethyl carbonate 16.44
    propanediol butyl ether 34.81
    triethyl orthoformate 17.38
    p-tert-butyltoluene 12.91
    methyl 4-tert-butylbenzoate 40.31
    morpholine 113.95
    tert-butylamine 30.54
    n-dodecanol 10.09
    dimethoxymethane 132.16
    ethylene carbonate 32.51
    cyrene 46.58
    2-ethoxyethyl acetate 28.94
    2-ethylhexyl acetate 16.86
    1,2,4-trichlorobenzene 54.76
    4-methylpyridine 94.18
    dibutyl ether 15.88
    2,6-dimethyl-4-heptanol 11.1
    DEF 62.33
    dimethyl isosorbide 73.13
    tetrachloroethylene 62.6
    eugenol 46.19
    triacetin 28.39
    span 80 29.86
    1,4-butanediol 23.34
    1,1-dichloroethane 59.31
    2-methyl-1-pentanol 22.78
    methyl formate 96.27
    2-methyl-1-butanol 27.25
    n-decane 2.26
    butyronitrile 27.63
    3,7-dimethyl-1-octanol 18.37
    1-chlorooctane 9.86
    1-chlorotetradecane 5.83
    n-nonane 1.88
    undecane 2.04
    tert-butylcyclohexane 3.25
    cyclooctane 0.99
    cyclopentanol 28.63
    tetrahydropyran 45.73
    tert-amyl methyl ether 32.04
    2,5,8-trioxanonane 98.43
    1-hexene 6.71
    2-isopropoxyethanol 39.06
    2,2,2-trifluoroethanol 23.71
    methyl butyrate 25.38

    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