Pyrrole, 1-(5-methylfurfuryl)

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  • Identifiers

    CAS number
    13678-52-9

    Molecular formula
    C10H11NO

    SMILES
    CC1=CC=C(O1)CN2C=CC=C2

    Safety labels

  • Odor profile

    Fragrance
    Green 59.63%
    Fruity 55.18%
    Roasted 50.42%
    Earthy 47.59%
    Burnt 41.97%
    Floral 39.68%
    Nutty 38.72%
    Fatty 35.54%
    Coffee 34.67%
    Vegetable 34.05%

     

    Flavor
    Green 54.87%
    Fruity 51.65%
    Coffee 50.22%
    Vegetable 45.22%
    Earthy 41.33%
    Waxy 40.25%
    Roasted 39.05%
    Nutty 38.47%
    Musty 31.46%
    Mushroom 30.43%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    5.69 (weak acid)

    Molecular weight
    161.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    266°C

    Flash point

    • 105.33 ˚C est.

  • Synonyms

    • 13678-52-9
    • Pyrrole, 1-(5-methylfurfuryl)
    • DTXSID40336092
    • RefChem:377840
    • DTXCID90287181
    • CAHIUMOBCXFSCC-UHFFFAOYSA-N
    • 1H-Pyrrole, 1-[(5-methyl-2-furanyl)methyl]-
    • 1-[(5-methylfuran-2-yl)methyl]pyrrole
    • 1-[(5-methylfuran-2-yl)methyl]-1H-pyrrole
    • 1-((5-Methylfuran-2-yl)methyl)-1H-pyrrole
    • N-(5'-Methylfurfuryl)-pyrrol
    • SCHEMBL11327563
    • 1-[(5-methyl-2-furyl)methyl]pyrrole
    • AKOS011813872
    • G79111
    • 13678-52-9

  • Applications

    Pyrrole, 1-(5-methylfurfuryl) (CAS 13678-52-9) is used as a synthetic building block and intermediate in several industries. In perfumery and flavor, it can act as an aroma component or fragrance intermediate. In cosmetics and personal care, it may be used as a fragrance ingredient within regulated formulations. In polymers and coatings, it serves as a building block for specialty polymers and dye/pigment precursors, potentially influencing color and material properties. In pharmaceuticals, it is explored as a heterocyclic intermediate in drug discovery and synthetic routes. In electronics and advanced materials, it may be evaluated as a precursor for conductive polymers or other organic electronic materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 885.28
    methanol 1273.88
    isopropanol 451.21
    water 75.01
    ethyl acetate 224.4
    n-propanol 665.2
    acetone 247.21
    n-butanol 465.2
    acetonitrile 338.1
    DMF 565.07
    toluene 237.55
    isobutanol 416.93
    1,4-dioxane 826.0
    methyl acetate 281.09
    THF 502.25
    2-butanone 235.69
    n-pentanol 309.47
    sec-butanol 402.95
    n-hexane 26.95
    ethylene glycol 572.92
    NMP 278.68
    cyclohexane 78.09
    DMSO 429.81
    n-butyl acetate 77.91
    n-octanol 111.15
    chloroform 1141.08
    n-propyl acetate 86.09
    acetic acid 476.06
    dichloromethane 784.39
    cyclohexanone 247.29
    propylene glycol 635.26
    isopropyl acetate 92.3
    DMAc 591.47
    2-ethoxyethanol 544.14
    isopentanol 280.65
    n-heptane 25.17
    ethyl formate 171.27
    1,2-dichloroethane 327.29
    n-hexanol 223.74
    2-methoxyethanol 859.93
    isobutyl acetate 65.26
    tetrachloromethane 118.68
    n-pentyl acetate 60.1
    transcutol 835.08
    n-heptanol 102.09
    ethylbenzene 78.23
    MIBK 85.42
    2-propoxyethanol 399.26
    tert-butanol 301.58
    MTBE 186.13
    2-butoxyethanol 195.86
    propionic acid 357.41
    o-xylene 122.77
    formic acid 453.16
    diethyl ether 289.73
    m-xylene 112.38
    p-xylene 102.68
    chlorobenzene 217.08
    dimethyl carbonate 120.02
    n-octane 10.1
    formamide 469.91
    cyclopentanone 220.1
    2-pentanone 137.36
    anisole 197.22
    cyclopentyl methyl ether 225.12
    gamma-butyrolactone 274.52
    1-methoxy-2-propanol 500.47
    pyridine 585.31
    3-pentanone 143.02
    furfural 338.23
    n-dodecane 12.46
    diethylene glycol 460.14
    diisopropyl ether 54.62
    tert-amyl alcohol 248.94
    acetylacetone 140.78
    n-hexadecane 13.46
    acetophenone 140.4
    methyl propionate 224.65
    isopentyl acetate 75.98
    trichloroethylene 594.01
    n-nonanol 104.67
    cyclohexanol 309.45
    benzyl alcohol 250.02
    2-ethylhexanol 93.35
    isooctanol 72.67
    dipropyl ether 105.88
    1,2-dichlorobenzene 155.29
    ethyl lactate 94.6
    propylene carbonate 153.77
    n-methylformamide 400.81
    2-pentanol 217.68
    n-pentane 39.54
    1-propoxy-2-propanol 205.14
    1-methoxy-2-propyl acetate 121.4
    2-(2-methoxypropoxy) propanol 169.87
    mesitylene 56.66
    ε-caprolactone 211.62
    p-cymene 42.18
    epichlorohydrin 398.45
    1,1,1-trichloroethane 274.26
    2-aminoethanol 794.14
    morpholine-4-carbaldehyde 436.17
    sulfolane 227.95
    2,2,4-trimethylpentane 21.47
    2-methyltetrahydrofuran 346.85
    n-hexyl acetate 104.6
    isooctane 12.47
    2-(2-butoxyethoxy)ethanol 259.43
    sec-butyl acetate 61.61
    tert-butyl acetate 78.9
    decalin 27.53
    glycerin 639.9
    diglyme 408.48
    acrylic acid 351.27
    isopropyl myristate 46.87
    n-butyric acid 302.35
    acetyl acetate 121.2
    di(2-ethylhexyl) phthalate 60.2
    ethyl propionate 90.91
    nitromethane 417.95
    1,2-diethoxyethane 185.5
    benzonitrile 171.51
    trioctyl phosphate 36.74
    1-bromopropane 218.78
    gamma-valerolactone 354.85
    n-decanol 80.75
    triethyl phosphate 49.51
    4-methyl-2-pentanol 100.62
    propionitrile 269.09
    vinylene carbonate 187.37
    1,1,2-trichlorotrifluoroethane 421.32
    DMS 109.84
    cumene 53.02
    2-octanol 59.81
    2-hexanone 91.42
    octyl acetate 62.9
    limonene 62.1
    1,2-dimethoxyethane 477.22
    ethyl orthosilicate 51.67
    tributyl phosphate 45.47
    diacetone alcohol 128.84
    N,N-dimethylaniline 138.83
    acrylonitrile 329.73
    aniline 356.14
    1,3-propanediol 586.76
    bromobenzene 192.91
    dibromomethane 479.56
    1,1,2,2-tetrachloroethane 538.62
    2-methyl-cyclohexyl acetate 71.45
    tetrabutyl urea 59.77
    diisobutyl methanol 51.4
    2-phenylethanol 146.03
    styrene 115.4
    dioctyl adipate 66.77
    dimethyl sulfate 140.87
    ethyl butyrate 69.31
    methyl lactate 171.45
    butyl lactate 74.76
    diethyl carbonate 61.07
    propanediol butyl ether 210.03
    triethyl orthoformate 67.51
    p-tert-butyltoluene 41.79
    methyl 4-tert-butylbenzoate 102.87
    morpholine 883.93
    tert-butylamine 221.14
    n-dodecanol 64.53
    dimethoxymethane 373.18
    ethylene carbonate 156.26
    cyrene 149.62
    2-ethoxyethyl acetate 110.12
    2-ethylhexyl acetate 60.9
    1,2,4-trichlorobenzene 196.81
    4-methylpyridine 380.0
    dibutyl ether 90.8
    2,6-dimethyl-4-heptanol 51.4
    DEF 220.75
    dimethyl isosorbide 174.26
    tetrachloroethylene 372.52
    eugenol 122.75
    triacetin 114.15
    span 80 140.54
    1,4-butanediol 320.04
    1,1-dichloroethane 358.4
    2-methyl-1-pentanol 194.18
    methyl formate 239.35
    2-methyl-1-butanol 305.08
    n-decane 19.01
    butyronitrile 240.34
    3,7-dimethyl-1-octanol 101.24
    1-chlorooctane 61.37
    1-chlorotetradecane 29.78
    n-nonane 17.31
    undecane 14.79
    tert-butylcyclohexane 23.88
    cyclooctane 21.34
    cyclopentanol 300.65
    tetrahydropyran 518.05
    tert-amyl methyl ether 147.19
    2,5,8-trioxanonane 306.91
    1-hexene 88.89
    2-isopropoxyethanol 274.14
    2,2,2-trifluoroethanol 189.19
    methyl butyrate 108.42

    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