Methyl 1-methylpyrrol-2-acetate

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  • Identifiers

    CAS number
    51856-79-2

    Molecular formula
    C8H11NO2

    SMILES
    CN1C=CC=C1CC(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 60.3%
    Grape 46.52%
    Floral 35.88%
    Nutty 34.77%
    Roasted 33.89%
    Animal 32.28%
    Sweet 30.29%
    Honey 25.5%
    Burnt 25.04%
    Caramellic 24.64%

     

    Flavor
    Fruity 68.32%
    Floral 38.57%
    Sweet 36.39%
    Grape 33.7%
    Berry 26.45%
    Powdery 25.67%
    Musty 25.56%
    Strawberry 25.05%
    Mild 23.35%
    Tropical 22.71%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    6.4 (neutral)

    Molecular weight
    153.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    252°C

    Flash point

    • 93.65 ˚C est.

  • Synonyms

    • 51856-79-2
    • Methyl 1-methylpyrrol-2-acetate
    • 1H-Pyrrole-2-acetic acid, 1-methyl-, methyl ester
    • EINECS 257-478-0
    • DTXSID10199818
    • RefChem:812762
    • DTXCID70122309
    • 257-478-0
    • Methyl 1-methyl-2-pyrroleacetate
    • methyl 2-(1-methyl-1H-pyrrol-2-yl)acetate
    • 1-Methylpyrrole-2-acetic Acid Methyl Ester
    • Methyl 1-methylpyrrole-2-acetate
    • methyl 2-(1-methylpyrrol-2-yl)acetate
    • MFCD00009752
    • Methyl 1-methyl-1H-pyrrole-2-acetate
    • Methyl (1-methyl-1H-pyrrol-2-yl)acetate
    • Methyl1-methyl-2-pyrroleacetate
    • SCHEMBL687742
    • 8XGZ47K7K6
    • methyl 1-methyl-pyrrole-2-acetate
    • ALBB-038700
    • BB_SC-05518
    • BBL027764
    • methyl (1-methylpyrrol-2-yl)acetate
    • SBB057979
    • STK802337
    • AKOS005622604
    • AC-8145
    • SB62173
    • methyl 2-(N-methyl-1H-pyrrolyl)acetate
    • SY051819
    • TS-02040
    • N-Methylpyrrole-2-acetic acid methyl ester
    • DB-052036
    • methyl2-(1-methyl-1H-pyrrol-2-yl)acetate
    • 1-methyl pyrrole-2-acetic acid methyl ester
    • CS-0072032
    • M0846
    • Methyl (1-methyl-1H-pyrrol-2-yl)acetate #
    • NS00032360
    • ST50308364
    • EN300-19573
    • methyl 2-(1-methyl-1h-pyrrol-2-yl) acetate
    • D70567
    • SR-01000944755
    • SR-01000944755-1
    • BRD-K54833908-001-01-5
    • F0001-1350
    • Z104474290
    • InChI=1/C8H11NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h3-5H,6H2,1-2H
    • 51856-79-2

  • Applications

    Methyl 1-methylpyrrol-2-acetate (CAS 51856-79-2) is primarily used as a synthetic building block in pharmaceutical and fine-chemical manufacturing, providing the pyrrolidine core with an accessible ester handle for downstream transformations to amine-containing intermediates and diverse drug-like scaffolds. In fragrance chemistry it is employed as a fragrance intermediate or odor precursor, contributing to aroma profiles in perfumery and some household products. In cosmetics and personal care, it may be used as an intermediate for active ingredients or as a synthetic handle in formulation development. In industrial manufacturing, it serves as a versatile intermediate in organic synthesis for the preparation of more complex heterocycles and specialty chemicals, with use governed by local regulations and formulation requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 534.96
    methanol 985.96
    isopropanol 393.74
    water 351.08
    ethyl acetate 98.79
    n-propanol 396.09
    acetone 174.27
    n-butanol 288.35
    acetonitrile 189.43
    DMF 1584.09
    toluene 150.08
    isobutanol 280.2
    1,4-dioxane 595.1
    methyl acetate 199.45
    THF 315.52
    2-butanone 132.8
    n-pentanol 138.73
    sec-butanol 253.38
    n-hexane 2.01
    ethylene glycol 706.01
    NMP 474.61
    cyclohexane 13.31
    DMSO 630.15
    n-butyl acetate 23.12
    n-octanol 36.1
    chloroform 591.4
    n-propyl acetate 29.47
    acetic acid 294.24
    dichloromethane 502.96
    cyclohexanone 199.77
    propylene glycol 672.41
    isopropyl acetate 36.14
    DMAc 995.45
    2-ethoxyethanol 393.22
    isopentanol 155.83
    n-heptane 2.55
    ethyl formate 235.08
    1,2-dichloroethane 214.34
    n-hexanol 78.64
    2-methoxyethanol 1322.56
    isobutyl acetate 19.53
    tetrachloromethane 100.09
    n-pentyl acetate 18.73
    transcutol 247.07
    n-heptanol 42.01
    ethylbenzene 45.23
    MIBK 35.45
    2-propoxyethanol 232.04
    tert-butanol 302.27
    MTBE 72.25
    2-butoxyethanol 110.24
    propionic acid 285.11
    o-xylene 99.71
    formic acid 808.29
    diethyl ether 59.99
    m-xylene 79.74
    p-xylene 69.65
    chlorobenzene 143.43
    dimethyl carbonate 129.45
    n-octane 1.4
    formamide 957.21
    cyclopentanone 194.96
    2-pentanone 71.53
    anisole 125.06
    cyclopentyl methyl ether 101.77
    gamma-butyrolactone 256.23
    1-methoxy-2-propanol 663.11
    pyridine 498.45
    3-pentanone 62.76
    furfural 508.41
    n-dodecane 1.84
    diethylene glycol 400.84
    diisopropyl ether 9.75
    tert-amyl alcohol 191.01
    acetylacetone 91.74
    n-hexadecane 2.12
    acetophenone 108.36
    methyl propionate 151.96
    isopentyl acetate 22.85
    trichloroethylene 455.89
    n-nonanol 32.96
    cyclohexanol 259.17
    benzyl alcohol 252.81
    2-ethylhexanol 34.55
    isooctanol 30.72
    dipropyl ether 18.88
    1,2-dichlorobenzene 117.2
    ethyl lactate 59.79
    propylene carbonate 137.42
    n-methylformamide 882.97
    2-pentanol 97.49
    n-pentane 3.63
    1-propoxy-2-propanol 103.57
    1-methoxy-2-propyl acetate 55.04
    2-(2-methoxypropoxy) propanol 73.0
    mesitylene 32.25
    ε-caprolactone 162.64
    p-cymene 20.13
    epichlorohydrin 332.42
    1,1,1-trichloroethane 186.46
    2-aminoethanol 856.57
    morpholine-4-carbaldehyde 740.29
    sulfolane 244.74
    2,2,4-trimethylpentane 3.21
    2-methyltetrahydrofuran 180.52
    n-hexyl acetate 29.37
    isooctane 1.46
    2-(2-butoxyethoxy)ethanol 112.39
    sec-butyl acetate 18.17
    tert-butyl acetate 31.51
    decalin 5.91
    glycerin 990.85
    diglyme 210.97
    acrylic acid 332.35
    isopropyl myristate 11.5
    n-butyric acid 227.14
    acetyl acetate 65.28
    di(2-ethylhexyl) phthalate 25.01
    ethyl propionate 35.49
    nitromethane 459.82
    1,2-diethoxyethane 40.21
    benzonitrile 174.69
    trioctyl phosphate 13.93
    1-bromopropane 82.68
    gamma-valerolactone 457.02
    n-decanol 24.4
    triethyl phosphate 23.8
    4-methyl-2-pentanol 37.28
    propionitrile 178.03
    vinylene carbonate 218.95
    1,1,2-trichlorotrifluoroethane 541.13
    DMS 49.71
    cumene 28.0
    2-octanol 21.9
    2-hexanone 32.81
    octyl acetate 18.47
    limonene 24.57
    1,2-dimethoxyethane 383.43
    ethyl orthosilicate 22.55
    tributyl phosphate 15.74
    diacetone alcohol 100.09
    N,N-dimethylaniline 94.8
    acrylonitrile 306.08
    aniline 371.53
    1,3-propanediol 823.14
    bromobenzene 119.42
    dibromomethane 239.99
    1,1,2,2-tetrachloroethane 384.0
    2-methyl-cyclohexyl acetate 27.32
    tetrabutyl urea 30.44
    diisobutyl methanol 16.96
    2-phenylethanol 121.71
    styrene 59.68
    dioctyl adipate 21.08
    dimethyl sulfate 203.36
    ethyl butyrate 23.74
    methyl lactate 213.2
    butyl lactate 36.75
    diethyl carbonate 24.51
    propanediol butyl ether 113.11
    triethyl orthoformate 24.94
    p-tert-butyltoluene 19.24
    methyl 4-tert-butylbenzoate 61.64
    morpholine 804.34
    tert-butylamine 129.44
    n-dodecanol 18.2
    dimethoxymethane 444.41
    ethylene carbonate 154.99
    cyrene 127.81
    2-ethoxyethyl acetate 37.65
    2-ethylhexyl acetate 17.62
    1,2,4-trichlorobenzene 158.95
    4-methylpyridine 429.62
    dibutyl ether 16.21
    2,6-dimethyl-4-heptanol 16.96
    DEF 208.29
    dimethyl isosorbide 92.3
    tetrachloroethylene 278.12
    eugenol 86.55
    triacetin 41.68
    span 80 72.03
    1,4-butanediol 308.86
    1,1-dichloroethane 221.02
    2-methyl-1-pentanol 91.18
    methyl formate 553.74
    2-methyl-1-butanol 187.8
    n-decane 2.6
    butyronitrile 156.6
    3,7-dimethyl-1-octanol 28.87
    1-chlorooctane 12.54
    1-chlorotetradecane 6.02
    n-nonane 2.15
    undecane 2.13
    tert-butylcyclohexane 4.28
    cyclooctane 3.15
    cyclopentanol 270.31
    tetrahydropyran 242.35
    tert-amyl methyl ether 52.95
    2,5,8-trioxanonane 147.66
    1-hexene 12.21
    2-isopropoxyethanol 166.22
    2,2,2-trifluoroethanol 283.67
    methyl butyrate 56.85

    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