1-Methylpyrrole

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  • Identifiers

    CAS number
    96-54-8

    Molecular formula
    C5H7N

    SMILES
    CN1C=CC=C1

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 750.0
    • Carbowax: 1139.0

  • Odor profile

    Sweet 75.44%
    Woody 59.73%
    Herbal 56.06%
    Tobacco 48.73%
    Animal 47.96%
    Earthy 47.64%
    Musty 42.72%
    Nutty 41.43%
    Phenolic 40.63%
    Leathery 35.57%

    Scent© AI

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.1 (neutral)

    Molecular weight
    81.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -57.00 °C. @ 760.00 mm Hg

    Boiling point

    • The Guide in the Emergency Response Guidebook is for "Flammable liquid, n.o.s." 112-113 °C
    • 112.00 to 113.00 °C. @ 760.00 mm Hg

    Flash point est.
    11.86 ˚C

    Flash point expt.

    • 16 °C

  • Synonyms

    • 1-Methylpyrrole
    • 1-Methyl-1H-pyrrole
    • N-METHYLPYRROLE
    • 96-54-8
    • N-Methyl pyrrole
    • 1H-Pyrrole, 1-methyl-
    • Pyrrole, 1-methyl-
    • N-Methylpyrrol
    • 1-methylpyrrol
    • Methylpyrrole
    • CCRIS 2934
    • UNII-NG5GPN98ZG
    • 1-methyl-pyrrole
    • EINECS 202-513-7
    • NSC 65440
    • DTXSID3052648
    • NSC-65440
    • NG5GPN98ZG
    • DTXCID4031221
    • CHEBI:89012
    • 1257247-93-0
    • MFCD00005345
    • 1-Methyl-1H-pyrrole; 1-Methylpyrrole; NSC 65440;
    • 1methylpyrrole
    • N-methyl-pyrrole
    • Pyrrole, 1methyl
    • 1HPyrrole, 1methyl
    • N-Methylpyrrole, 99%
    • 1-Methylpyrrole, >=99%
    • CHEMBL1234459
    • NSC65440
    • 1-Methylpyrrole, analytical standard
    • Tox21_303918
    • STL183826
    • AKOS000120156
    • CS-W001239
    • SB62083
    • CAS-96-54-8
    • NCGC00357166-01
    • DB-038212
    • DB-084912
    • M0414
    • NS00010832
    • EN300-17950
    • D78235
    • Q27161153
    • Z57127895
    • F0001-2301
    • 2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-morpholino-ethanone
    • 202-513-7
    • MR3

  • Applications

    1-Methylpyrrole (N‑methylpyrrole, CAS 96-54-8) is an electron-rich aromatic heterocycle widely used as a versatile building block in organic synthesis and materials science; benefiting from a highly reactive ring and the absence of an N–H proton, it enables regioselective cross-couplings and C2/C5 functionalizations (e.g., Vilsmeier formylation, acylation, halogenation, sulfonylation) to access pharmaceuticals, agrochemical intermediates, dyes, and advanced heterocycle libraries; it also serves as a monomer/precursor for electropolymerization to poly(N‑methylpyrrole) with useful conductivity for anticorrosion coatings, chemical sensors, supercapacitors, and organic electronic devices (OLEDs, OFETs, OPVs), and as a donor unit in conjugated polymers and in charge-transfer complexes; additionally, 1‑methylpyrrole is employed in radical and cycloaddition chemistry with electron-poor dienophiles, as a nitrogen source for doping conductive carbon (graphene/nanotubes) and for electrocatalyst supports, and as a model substrate to probe electrophilic substitution mechanisms on the pyrrole ring.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1691.1
    methanol 1987.03
    isopropanol 973.1
    water 252.93
    ethyl acetate 824.62
    n-propanol 1210.5
    acetone 877.18
    n-butanol 866.94
    acetonitrile 1210.03
    DMF 1381.46
    toluene 343.26
    isobutanol 703.93
    1,4-dioxane 994.5
    methyl acetate 926.75
    THF 898.19
    2-butanone 716.26
    n-pentanol 482.26
    sec-butanol 811.99
    n-hexane 56.52
    ethylene glycol 817.81
    NMP 822.81
    cyclohexane 95.91
    DMSO 828.93
    n-butyl acetate 240.19
    n-octanol 151.27
    chloroform 2612.58
    n-propyl acetate 216.32
    acetic acid 1675.23
    dichloromethane 1856.82
    cyclohexanone 502.15
    propylene glycol 939.59
    isopropyl acetate 293.51
    DMAc 1158.54
    2-ethoxyethanol 729.86
    isopentanol 495.38
    n-heptane 70.26
    ethyl formate 527.8
    1,2-dichloroethane 802.01
    n-hexanol 444.15
    2-methoxyethanol 1499.29
    isobutyl acetate 115.69
    tetrachloromethane 606.74
    n-pentyl acetate 147.18
    transcutol 974.85
    n-heptanol 211.35
    ethylbenzene 95.72
    MIBK 183.98
    2-propoxyethanol 663.24
    tert-butanol 735.45
    MTBE 414.01
    2-butoxyethanol 361.42
    propionic acid 1152.45
    o-xylene 192.55
    formic acid 1188.95
    diethyl ether 654.72
    m-xylene 182.05
    p-xylene 136.34
    chlorobenzene 409.24
    dimethyl carbonate 293.98
    n-octane 20.65
    formamide 1333.48
    cyclopentanone 665.58
    2-pentanone 476.66
    anisole 278.46
    cyclopentyl methyl ether 459.25
    gamma-butyrolactone 821.34
    1-methoxy-2-propanol 941.06
    pyridine 1115.96
    3-pentanone 437.49
    furfural 825.44
    n-dodecane 13.49
    diethylene glycol 604.65
    diisopropyl ether 114.17
    tert-amyl alcohol 580.51
    acetylacetone 382.19
    n-hexadecane 14.05
    acetophenone 215.82
    methyl propionate 727.0
    isopentyl acetate 159.19
    trichloroethylene 1619.68
    n-nonanol 133.53
    cyclohexanol 476.9
    benzyl alcohol 344.01
    2-ethylhexanol 195.19
    isooctanol 137.39
    dipropyl ether 274.25
    1,2-dichlorobenzene 301.79
    ethyl lactate 158.71
    propylene carbonate 380.87
    n-methylformamide 1235.62
    2-pentanol 503.1
    n-pentane 104.45
    1-propoxy-2-propanol 452.9
    1-methoxy-2-propyl acetate 259.13
    2-(2-methoxypropoxy) propanol 186.3
    mesitylene 80.04
    ε-caprolactone 450.47
    p-cymene 77.97
    epichlorohydrin 881.46
    1,1,1-trichloroethane 987.3
    2-aminoethanol 1363.5
    morpholine-4-carbaldehyde 903.3
    sulfolane 544.23
    2,2,4-trimethylpentane 41.74
    2-methyltetrahydrofuran 717.48
    n-hexyl acetate 164.62
    isooctane 21.28
    2-(2-butoxyethoxy)ethanol 307.02
    sec-butyl acetate 129.3
    tert-butyl acetate 194.64
    decalin 28.72
    glycerin 1016.42
    diglyme 517.16
    acrylic acid 1104.15
    isopropyl myristate 55.43
    n-butyric acid 1082.83
    acetyl acetate 363.75
    di(2-ethylhexyl) phthalate 66.4
    ethyl propionate 242.11
    nitromethane 1685.2
    1,2-diethoxyethane 289.85
    benzonitrile 333.56
    trioctyl phosphate 45.0
    1-bromopropane 532.04
    gamma-valerolactone 835.85
    n-decanol 93.55
    triethyl phosphate 78.81
    4-methyl-2-pentanol 185.19
    propionitrile 783.1
    vinylene carbonate 428.21
    1,1,2-trichlorotrifluoroethane 935.95
    DMS 146.77
    cumene 63.39
    2-octanol 110.92
    2-hexanone 196.6
    octyl acetate 88.15
    limonene 125.59
    1,2-dimethoxyethane 534.2
    ethyl orthosilicate 84.61
    tributyl phosphate 51.91
    diacetone alcohol 303.28
    N,N-dimethylaniline 178.45
    acrylonitrile 969.69
    aniline 729.53
    1,3-propanediol 1052.6
    bromobenzene 359.62
    dibromomethane 1174.7
    1,1,2,2-tetrachloroethane 1138.21
    2-methyl-cyclohexyl acetate 105.35
    tetrabutyl urea 71.33
    diisobutyl methanol 92.27
    2-phenylethanol 278.35
    styrene 143.85
    dioctyl adipate 81.03
    dimethyl sulfate 355.37
    ethyl butyrate 195.42
    methyl lactate 415.32
    butyl lactate 126.85
    diethyl carbonate 124.24
    propanediol butyl ether 255.7
    triethyl orthoformate 132.79
    p-tert-butyltoluene 75.76
    methyl 4-tert-butylbenzoate 157.86
    morpholine 1386.01
    tert-butylamine 516.85
    n-dodecanol 68.46
    dimethoxymethane 634.8
    ethylene carbonate 344.49
    cyrene 175.04
    2-ethoxyethyl acetate 237.56
    2-ethylhexyl acetate 127.29
    1,2,4-trichlorobenzene 379.51
    4-methylpyridine 779.55
    dibutyl ether 123.84
    2,6-dimethyl-4-heptanol 92.27
    DEF 655.22
    dimethyl isosorbide 215.57
    tetrachloroethylene 911.86
    eugenol 173.79
    triacetin 165.17
    span 80 198.85
    1,4-butanediol 426.04
    1,1-dichloroethane 1187.67
    2-methyl-1-pentanol 290.24
    methyl formate 662.93
    2-methyl-1-butanol 578.11
    n-decane 23.3
    butyronitrile 639.07
    3,7-dimethyl-1-octanol 118.46
    1-chlorooctane 79.37
    1-chlorotetradecane 29.1
    n-nonane 23.37
    undecane 16.89
    tert-butylcyclohexane 28.89
    cyclooctane 27.95
    cyclopentanol 607.99
    tetrahydropyran 801.7
    tert-amyl methyl ether 311.3
    2,5,8-trioxanonane 328.64
    1-hexene 178.62
    2-isopropoxyethanol 403.47
    2,2,2-trifluoroethanol 776.1
    methyl butyrate 280.85

    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

Botanical

Name CAS Botanical Proportion
Tamarind 1 dried fruit Tamarindus indica L., fam. Leguminosae 0.16%
Pistacia lentiscus fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.5%
Pistacia vera fruit hull (Turkey) Pistacia vera L., fam. Anacardiaceae 0.14%
Tamarind 3 fruit Tamarindus indica L., fam. Leguminosae 2.6%