2-Methylpyrrole

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  • Identifiers

    CAS number
    636-41-9

    Molecular formula
    C5H7N

    SMILES
    CC1=CC=CN1

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 73.66%
    Fishy 60.61%
    Nutty 55.72%
    Animal 51.12%
    Roasted 50.14%
    Burnt 47.17%
    Earthy 46.34%
    Musty 46.13%
    Tobacco 44.65%
    Smoky 38.64%

     

    Flavor
    Nutty 39.23%
    Woody 37.5%
    Bitter 36.79%
    Roasted 28.72%
    Cocoa 26.38%
    Sweet 26.09%
    Ethereal 25.48%
    Medicinal 24.67%
    Oily 24.02%
    Amine 22.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.51 (neutral)

    Molecular weight
    81.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    154°C

    Melting point expt.

    • -35.6 °C

    Flash point

    • 54.53 ˚C est.

  • Synonyms

    • 2-Methyl-1H-pyrrole
    • 636-41-9
    • 2-METHYLPYRROLE
    • 1H-Pyrrole, 2-methyl-
    • Pyrrole, 2-methyl-
    • alpha-Methylpyrrole
    • EINECS 211-255-4
    • NSC 81346
    • NSC-81346
    • 486RY4814O
    • DTXSID70212976
    • RefChem:476249
    • Pyrrole, 2-methyl-(8CI)
    • 1H-Pyrrole, 2-methyl-(9CI)
    • DTXCID00135467
    • 211-255-4
    • MFCD02822910
    • 2-Methylpyrolle
    • .alpha.-Methylpyrrole
    • 2-Methyl-1H-pyrrole; NSC 81346; alpha-Methylpyrrole
    • a-Methylpyrrole
    • UNII-486RY4814O
    • 2-Methyl pyrrole
    • 2-Methyl-Pyrrole
    • (2-pyrryl)methane
    • NSC81346
    • alpha -methylpyrrole
    • 2-methyl-H-pyrrole
    • 2-methyl-1H-pyrazole
    • 2-Methyl-1H-pyrrole #
    • SCHEMBL40838
    • SCHEMBL47202
    • SCHEMBL67632
    • SCHEMBL68479
    • SCHEMBL69044
    • SCHEMBL69379
    • Pyrrole, 2-methyl- (8CI)
    • orb3023652
    • SCHEMBL1568292
    • SCHEMBL6703500
    • SCHEMBL9902879
    • SCHEMBL30423073
    • CHEBI:193616
    • 1H-Pyrrole, 2-methyl- (9CI)
    • AKOS006221233
    • AB12705
    • CS-W011360
    • EBC-618134
    • DA-25958
    • FM139593
    • SY004787
    • NS00022598
    • ST50988952
    • EN300-49636
    • 93M981
    • F214609
    • Q27259111
    • Z594218440
    • InChI=1/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H
    • 636-41-9

  • Applications

    2-Methylpyrrole (CAS 636-41-9) is commonly used as a synthetic building block for heterocyclic compounds in pharmaceuticals; it serves as a precursor for pyrrole derivatives in agrochemical development; it can serve as a precursor for conductive polymers and other organic electronic materials; it may function as an intermediate in fragrance and flavor applications; it participates in the synthesis of dyes and pigment precursors for coatings and inks; and it is involved in research and development in polymer science and advanced materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1209.86
    methanol 1629.22
    isopropanol 674.72
    water 149.74
    ethyl acetate 512.34
    n-propanol 802.06
    acetone 790.89
    n-butanol 604.06
    acetonitrile 551.5
    DMF 1337.58
    toluene 101.37
    isobutanol 465.48
    1,4-dioxane 556.96
    methyl acetate 587.69
    THF 683.29
    2-butanone 560.65
    n-pentanol 419.29
    sec-butanol 510.82
    n-hexane 30.66
    ethylene glycol 545.53
    NMP 691.55
    cyclohexane 22.05
    DMSO 659.93
    n-butyl acetate 169.14
    n-octanol 138.48
    chloroform 832.52
    n-propyl acetate 164.27
    acetic acid 941.63
    dichloromethane 513.04
    cyclohexanone 329.37
    propylene glycol 755.05
    isopropyl acetate 205.74
    DMAc 1139.31
    2-ethoxyethanol 619.41
    isopentanol 351.09
    n-heptane 28.66
    ethyl formate 317.17
    1,2-dichloroethane 229.87
    n-hexanol 358.58
    2-methoxyethanol 1187.82
    isobutyl acetate 99.26
    tetrachloromethane 163.51
    n-pentyl acetate 118.02
    transcutol 742.68
    n-heptanol 168.0
    ethylbenzene 34.93
    MIBK 160.24
    2-propoxyethanol 570.25
    tert-butanol 483.85
    MTBE 261.27
    2-butoxyethanol 305.04
    propionic acid 763.21
    o-xylene 63.76
    formic acid 640.34
    diethyl ether 350.88
    m-xylene 63.2
    p-xylene 52.69
    chlorobenzene 139.73
    dimethyl carbonate 233.38
    n-octane 11.16
    formamide 753.16
    cyclopentanone 512.44
    2-pentanone 393.84
    anisole 140.9
    cyclopentyl methyl ether 282.35
    gamma-butyrolactone 550.3
    1-methoxy-2-propanol 802.49
    pyridine 458.0
    3-pentanone 305.89
    furfural 425.9
    n-dodecane 8.77
    diethylene glycol 497.56
    diisopropyl ether 70.63
    tert-amyl alcohol 379.08
    acetylacetone 304.38
    n-hexadecane 8.94
    acetophenone 128.06
    methyl propionate 506.96
    isopentyl acetate 117.17
    trichloroethylene 475.02
    n-nonanol 121.06
    cyclohexanol 240.0
    benzyl alcohol 183.86
    2-ethylhexanol 145.09
    isooctanol 113.01
    dipropyl ether 158.82
    1,2-dichlorobenzene 101.3
    ethyl lactate 124.24
    propylene carbonate 236.63
    n-methylformamide 903.81
    2-pentanol 339.82
    n-pentane 42.24
    1-propoxy-2-propanol 363.41
    1-methoxy-2-propyl acetate 197.13
    2-(2-methoxypropoxy) propanol 163.18
    mesitylene 31.67
    ε-caprolactone 279.74
    p-cymene 32.93
    epichlorohydrin 446.77
    1,1,1-trichloroethane 288.4
    2-aminoethanol 931.81
    morpholine-4-carbaldehyde 662.59
    sulfolane 388.4
    2,2,4-trimethylpentane 19.56
    2-methyltetrahydrofuran 433.07
    n-hexyl acetate 149.73
    isooctane 11.37
    2-(2-butoxyethoxy)ethanol 267.07
    sec-butyl acetate 95.62
    tert-butyl acetate 143.61
    decalin 12.02
    glycerin 743.46
    diglyme 427.62
    acrylic acid 645.65
    isopropyl myristate 48.94
    n-butyric acid 652.32
    acetyl acetate 207.29
    di(2-ethylhexyl) phthalate 57.19
    ethyl propionate 169.66
    nitromethane 1063.42
    1,2-diethoxyethane 215.33
    benzonitrile 149.26
    trioctyl phosphate 43.67
    1-bromopropane 167.03
    gamma-valerolactone 605.93
    n-decanol 85.69
    triethyl phosphate 46.45
    4-methyl-2-pentanol 146.86
    propionitrile 396.03
    vinylene carbonate 225.15
    1,1,2-trichlorotrifluoroethane 501.81
    DMS 109.91
    cumene 29.47
    2-octanol 92.33
    2-hexanone 182.67
    octyl acetate 80.87
    limonene 52.78
    1,2-dimethoxyethane 488.61
    ethyl orthosilicate 49.08
    tributyl phosphate 47.38
    diacetone alcohol 240.84
    N,N-dimethylaniline 101.2
    acrylonitrile 461.9
    aniline 287.39
    1,3-propanediol 750.72
    bromobenzene 105.48
    dibromomethane 307.02
    1,1,2,2-tetrachloroethane 387.18
    2-methyl-cyclohexyl acetate 67.31
    tetrabutyl urea 71.03
    diisobutyl methanol 57.97
    2-phenylethanol 152.77
    styrene 53.45
    dioctyl adipate 63.25
    dimethyl sulfate 275.7
    ethyl butyrate 115.42
    methyl lactate 314.56
    butyl lactate 110.95
    diethyl carbonate 68.65
    propanediol butyl ether 257.34
    triethyl orthoformate 82.47
    p-tert-butyltoluene 31.91
    methyl 4-tert-butylbenzoate 109.23
    morpholine 794.11
    tert-butylamine 283.56
    n-dodecanol 62.69
    dimethoxymethane 573.73
    ethylene carbonate 193.91
    cyrene 149.46
    2-ethoxyethyl acetate 170.93
    2-ethylhexyl acetate 89.81
    1,2,4-trichlorobenzene 133.81
    4-methylpyridine 363.05
    dibutyl ether 102.05
    2,6-dimethyl-4-heptanol 57.97
    DEF 474.88
    dimethyl isosorbide 161.53
    tetrachloroethylene 303.83
    eugenol 131.32
    triacetin 128.71
    span 80 172.3
    1,4-butanediol 372.85
    1,1-dichloroethane 390.44
    2-methyl-1-pentanol 248.6
    methyl formate 493.29
    2-methyl-1-butanol 379.99
    n-decane 15.06
    butyronitrile 348.44
    3,7-dimethyl-1-octanol 102.46
    1-chlorooctane 53.1
    1-chlorotetradecane 20.14
    n-nonane 14.6
    undecane 10.99
    tert-butylcyclohexane 14.57
    cyclooctane 8.38
    cyclopentanol 365.85
    tetrahydropyran 395.85
    tert-amyl methyl ether 192.89
    2,5,8-trioxanonane 266.17
    1-hexene 104.75
    2-isopropoxyethanol 336.9
    2,2,2-trifluoroethanol 389.06
    methyl butyrate 205.29

    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