5-Methyl-2-furonitrile

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  • Identifiers

    CAS number
    13714-86-8

    Molecular formula
    C6H5NO

    SMILES
    CC1=CC=C(O1)C#N

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 48.23%
    Almond 36.23%
    Nutty 35.8%
    Roasted 35.09%
    Spicy 32.97%
    Burnt 32.52%
    Floral 29.14%
    Phenolic 26.51%
    Coffee 26.2%
    Bitter 25.74%

     

    Flavor
    Roasted 43.27%
    Nutty 38.56%
    Bitter 36.37%
    Roast 32.34%
    Coffee 32.03%
    Meaty 27.64%
    Burnt 26.07%
    Popcorn 25.35%
    Chocolate 25.26%
    Sulfury 25.06%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    5.53 (weak acid)

    Molecular weight
    107.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    181°C

    Flash point

    • 60.27 ˚C est.

  • Synonyms

    • 5-methyl-2-furonitrile
    • 13714-86-8
    • 2-furancarbonitrile, 5-methyl-
    • DTXSID80348977
    • RefChem:103116
    • DTXCID70300049
    • 625-450-0
    • InChI=1/C6H5NO/c1-5-2-3-6(4-7)8-5/h2-3H,1H
    • 5-methylfuran-2-carbonitrile
    • 2-Furancarbonitrile,5-methyl-
    • MFCD02093782
    • 5-methyl-furan-2-carbonitrile
    • orb3023398
    • SCHEMBL1489553
    • SCHEMBL1560084
    • SCHEMBL2074873
    • 5-Methyl-2-furonitrile, 97%
    • HMS1783O18
    • ALBB-016420
    • AKOS001058971
    • AT17405
    • LS-05102
    • SY083776
    • DB-063187
    • CS-0187161
    • EN300-26733
    • F350380
    • Z56963430
    • 13714-86-8

  • Applications

    5-Methyl-2-furonitrile is primarily used as an organic synthesis intermediate. It serves as a building block for the preparation of heteroaromatic compounds and is commonly employed in the manufacture of pharmaceutical and agrochemical intermediates. It may also find use in fragrance chemistry as a precursor to furan-based aroma components. Additionally, it can be used as a starting material for the synthesis of specialty polymers and materials, including functionalized nitrile-containing monomers for coatings and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 125.2
    methanol 237.36
    isopropanol 95.77
    water 21.27
    ethyl acetate 169.21
    n-propanol 87.6
    acetone 435.72
    n-butanol 59.83
    acetonitrile 269.72
    DMF 1225.64
    toluene 81.78
    isobutanol 62.9
    1,4-dioxane 385.49
    methyl acetate 302.84
    THF 278.85
    2-butanone 204.25
    n-pentanol 43.06
    sec-butanol 66.21
    n-hexane 7.54
    ethylene glycol 191.89
    NMP 618.64
    cyclohexane 14.28
    DMSO 915.63
    n-butyl acetate 53.17
    n-octanol 45.88
    chloroform 268.16
    n-propyl acetate 65.97
    acetic acid 177.28
    dichloromethane 245.49
    cyclohexanone 181.63
    propylene glycol 132.93
    isopropyl acetate 82.41
    DMAc 946.45
    2-ethoxyethanol 142.45
    isopentanol 45.54
    n-heptane 8.22
    ethyl formate 130.19
    1,2-dichloroethane 161.34
    n-hexanol 45.78
    2-methoxyethanol 331.84
    isobutyl acetate 42.93
    tetrachloromethane 49.46
    n-pentyl acetate 44.98
    transcutol 333.71
    n-heptanol 31.22
    ethylbenzene 33.65
    MIBK 63.97
    2-propoxyethanol 132.48
    tert-butanol 107.96
    MTBE 91.91
    2-butoxyethanol 76.09
    propionic acid 149.57
    o-xylene 56.56
    formic acid 172.05
    diethyl ether 95.88
    m-xylene 50.75
    p-xylene 51.29
    chlorobenzene 111.76
    dimethyl carbonate 203.65
    n-octane 5.08
    formamide 281.2
    cyclopentanone 279.04
    2-pentanone 121.94
    anisole 125.66
    cyclopentyl methyl ether 98.3
    gamma-butyrolactone 309.83
    1-methoxy-2-propanol 201.39
    pyridine 257.75
    3-pentanone 131.94
    furfural 364.97
    n-dodecane 7.3
    diethylene glycol 210.21
    diisopropyl ether 29.47
    tert-amyl alcohol 72.58
    acetylacetone 248.23
    n-hexadecane 8.15
    acetophenone 109.54
    methyl propionate 208.99
    isopentyl acetate 47.76
    trichloroethylene 306.72
    n-nonanol 40.28
    cyclohexanol 63.08
    benzyl alcohol 85.79
    2-ethylhexanol 30.11
    isooctanol 25.9
    dipropyl ether 42.93
    1,2-dichlorobenzene 95.73
    ethyl lactate 64.11
    propylene carbonate 144.72
    n-methylformamide 424.78
    2-pentanol 37.3
    n-pentane 7.43
    1-propoxy-2-propanol 82.05
    1-methoxy-2-propyl acetate 96.75
    2-(2-methoxypropoxy) propanol 114.25
    mesitylene 33.65
    ε-caprolactone 131.65
    p-cymene 24.59
    epichlorohydrin 257.17
    1,1,1-trichloroethane 168.91
    2-aminoethanol 151.62
    morpholine-4-carbaldehyde 518.36
    sulfolane 371.3
    2,2,4-trimethylpentane 5.91
    2-methyltetrahydrofuran 147.92
    n-hexyl acetate 74.23
    isooctane 4.58
    2-(2-butoxyethoxy)ethanol 126.18
    sec-butyl acetate 43.89
    tert-butyl acetate 82.91
    decalin 10.4
    glycerin 217.24
    diglyme 262.06
    acrylic acid 183.76
    isopropyl myristate 38.07
    n-butyric acid 87.7
    acetyl acetate 136.97
    di(2-ethylhexyl) phthalate 45.09
    ethyl propionate 79.15
    nitromethane 611.36
    1,2-diethoxyethane 88.59
    benzonitrile 109.76
    trioctyl phosphate 30.91
    1-bromopropane 65.1
    gamma-valerolactone 371.25
    n-decanol 32.34
    triethyl phosphate 42.28
    4-methyl-2-pentanol 26.87
    propionitrile 127.53
    vinylene carbonate 166.23
    1,1,2-trichlorotrifluoroethane 290.92
    DMS 141.72
    cumene 25.18
    2-octanol 23.67
    2-hexanone 63.96
    octyl acetate 47.38
    limonene 31.85
    1,2-dimethoxyethane 274.83
    ethyl orthosilicate 36.76
    tributyl phosphate 35.76
    diacetone alcohol 107.88
    N,N-dimethylaniline 88.04
    acrylonitrile 226.36
    aniline 100.16
    1,3-propanediol 125.78
    bromobenzene 113.52
    dibromomethane 140.04
    1,1,2,2-tetrachloroethane 247.0
    2-methyl-cyclohexyl acetate 47.22
    tetrabutyl urea 56.68
    diisobutyl methanol 23.12
    2-phenylethanol 67.0
    styrene 49.81
    dioctyl adipate 57.46
    dimethyl sulfate 408.83
    ethyl butyrate 51.74
    methyl lactate 153.55
    butyl lactate 49.22
    diethyl carbonate 47.89
    propanediol butyl ether 96.17
    triethyl orthoformate 43.64
    p-tert-butyltoluene 25.82
    methyl 4-tert-butylbenzoate 91.11
    morpholine 301.75
    tert-butylamine 58.85
    n-dodecanol 27.42
    dimethoxymethane 385.41
    ethylene carbonate 120.86
    cyrene 113.69
    2-ethoxyethyl acetate 89.36
    2-ethylhexyl acetate 39.13
    1,2,4-trichlorobenzene 126.55
    4-methylpyridine 203.5
    dibutyl ether 42.31
    2,6-dimethyl-4-heptanol 23.12
    DEF 203.74
    dimethyl isosorbide 152.23
    tetrachloroethylene 162.43
    eugenol 92.36
    triacetin 118.85
    span 80 80.08
    1,4-butanediol 66.57
    1,1-dichloroethane 168.52
    2-methyl-1-pentanol 35.8
    methyl formate 382.56
    2-methyl-1-butanol 45.17
    n-decane 9.48
    butyronitrile 80.38
    3,7-dimethyl-1-octanol 43.45
    1-chlorooctane 31.26
    1-chlorotetradecane 17.73
    n-nonane 8.59
    undecane 8.19
    tert-butylcyclohexane 9.78
    cyclooctane 5.34
    cyclopentanol 89.0
    tetrahydropyran 148.81
    tert-amyl methyl ether 60.27
    2,5,8-trioxanonane 213.32
    1-hexene 21.11
    2-isopropoxyethanol 88.14
    2,2,2-trifluoroethanol 126.16
    methyl butyrate 89.07

    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