Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    2436-79-5

    Molecular formula
    C12H17NO4

    SMILES
    CCOC(=O)C1=C(NC(=C1C)C(=O)OCC)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 58.34%
    Fruity 47.54%
    Grape 45.34%
    Odorless 33.74%
    Winey 28.4%
    Sweet 26.14%
    Neroli 25.2%
    Powdery 24.54%
    Dry 23.81%
    Berry 22.45%

     

    Flavor
    Bitter 68.98%
    Odorless 31.49%
    Fruity 26.91%
    Mild 24.57%
    Bland 24.42%
    Parsley 20.99%
    Heather 20.7%
    Sweet-like 20.56%
    Broom 20.43%
    Aniseed 20.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.28 (neutral)

    Molecular weight
    239.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    397°C

    Flash point

    • 174.57 ˚C est.

  • Synonyms

    • Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
    • 1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester
    • EINECS 219-431-2
    • AI3-19854
    • NSC 2046
    • NSC 5685
    • RefChem:587072
    • 219-431-2
    • 2436-79-5
    • Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
    • Knorr's pyrrole
    • 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester
    • MFCD00005218
    • 2,4-diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
    • Diethyl 2,4-dimethyl-1H-pyrrole-3,5-dicarboxylate
    • 2,4-Dimethyl-3,5-dicarbethoxypyrrole
    • Diethyl 3,5-Dimethyl-2,4-pyrroledicarboxylate
    • 2199-55-5
    • Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, diethyl ester
    • 2,5-dicarbethoxypyrrole
    • Diethyl 3,4-dicarboxylate
    • 1H-Pyrrole, 2,4-dimethyl-3,5-diethoxycarbonyl-
    • Pyrrole-2, 3,5-dimethyl-, diethyl ester
    • 1H-Pyrrole-2, 3,5-dimethyl-, diethyl ester
    • ethyl 4-(ethoxycarbonyl)-3,5-dimethylpyrrole-2-carboxylate
    • NSC2046
    • Maybridge1_002159
    • Oprea1_504281
    • Oprea1_790616
    • SCHEMBL69310
    • CBDivE_014124
    • MLS000100631
    • orb1905827
    • CHEMBL1596751
    • HMS547K03
    • DTXSID60947225
    • NSC5685
    • HMS2254P09
    • ALBB-027444
    • BB_SC-03362
    • NSC-2046
    • NSC-5685
    • BBL000027
    • SBB003220
    • STK279652
    • AKOS000264905
    • AC-6178
    • CCG-103299
    • SB62065
    • 2,4-Dimethyl-3,5-dicarbethoxy-pyrrole
    • 2,4-Diethoxycarbonyl-3,5-dimethylpyrrole
    • BP-13271
    • NS-00073
    • SMR000015719
    • ST037060
    • SY014676
    • 2,4-Dimethyl-3,5-diethoxycarbonyl-pyrrole
    • DB-046423
    • CS-0015690
    • D4012
    • NS00047657
    • EN300-16155
    • VU0237477-6
    • 36D795
    • Diethyl 3,5-dimethylpyrrole-2,4-dicarboxylate
    • AB00431633-04
    • AC-907/34129058
    • Diethyl3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
    • F040855
    • SR-01000390722
    • SR-01000390722-1
    • BRD-K64995033-001-07-5
    • Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate, 97%
    • Diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate #
    • Z55020877
    • 3,5-Dimethyl-2,4-pyrroledicarboxylic Acid Diethyl Ester
    • diethyl 5-methyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
    • F0278-0013
    • 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic aciddiethyl ester
    • 3,5-Dimethyl-2,4-pyrrole dicarboxylic acid, diethyl ester
    • 3,5-Dimethyl-2,4-pyrroledicarboxylic acid, diethyl ester
    • Pyrrole-3,5-bis(carboxylic acid), 2,4-dimethyl-, diethyl ester
    • 3 pound not5-Dimethyl-1H-pyrrole-2 pound not4-dicarboxylic acid diethyl ester
    • 2436-79-5

  • Applications

    Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate (CAS 2436-79-5) is a versatile synthetic intermediate in organic chemistry. It serves as a building block for pyrrole-containing compounds, including precursors to dyes and pigments and various heterocyclic frameworks. In polymer and materials chemistry, it is used as a platform for preparing conjugated polymers and other advanced materials. In medicinal chemistry, it is commonly explored as a precursor for pyrrole-containing derivatives and related heterocycles used in lead-optimization programs. It also plays a role in porphyrin- and macrocycle chemistry, where the diester functionality can be manipulated to access macrocycles or related catalysts and sensing platforms. Practical use is typically governed by formulation requirements, process considerations, and local regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 201.13
    methanol 277.36
    isopropanol 183.87
    water 1.19
    ethyl acetate 216.85
    n-propanol 188.27
    acetone 420.34
    n-butanol 180.33
    acetonitrile 200.71
    DMF 828.9
    toluene 105.57
    isobutanol 135.83
    1,4-dioxane 342.7
    methyl acetate 231.2
    THF 564.19
    2-butanone 253.19
    n-pentanol 157.0
    sec-butanol 175.03
    n-hexane 11.47
    ethylene glycol 65.78
    NMP 696.38
    cyclohexane 16.57
    DMSO 648.22
    n-butyl acetate 136.0
    n-octanol 56.67
    chloroform 614.69
    n-propyl acetate 142.73
    acetic acid 460.37
    dichloromethane 657.42
    cyclohexanone 433.43
    propylene glycol 95.03
    isopropyl acetate 131.26
    DMAc 514.49
    2-ethoxyethanol 236.94
    isopentanol 128.85
    n-heptane 5.05
    ethyl formate 189.95
    1,2-dichloroethane 396.6
    n-hexanol 103.8
    2-methoxyethanol 352.11
    isobutyl acetate 91.58
    tetrachloromethane 63.75
    n-pentyl acetate 124.05
    transcutol 210.0
    n-heptanol 58.02
    ethylbenzene 61.06
    MIBK 116.8
    2-propoxyethanol 210.43
    tert-butanol 183.07
    MTBE 115.5
    2-butoxyethanol 120.8
    propionic acid 226.58
    o-xylene 65.81
    formic acid 170.78
    diethyl ether 140.63
    m-xylene 68.42
    p-xylene 90.85
    chlorobenzene 222.57
    dimethyl carbonate 154.22
    n-octane 3.95
    formamide 276.96
    cyclopentanone 505.03
    2-pentanone 215.0
    anisole 127.39
    cyclopentyl methyl ether 202.77
    gamma-butyrolactone 640.69
    1-methoxy-2-propanol 271.06
    pyridine 394.72
    3-pentanone 172.21
    furfural 519.0
    n-dodecane 4.32
    diethylene glycol 173.66
    diisopropyl ether 37.18
    tert-amyl alcohol 161.01
    acetylacetone 260.6
    n-hexadecane 5.09
    acetophenone 162.71
    methyl propionate 222.56
    isopentyl acetate 120.58
    trichloroethylene 800.05
    n-nonanol 53.58
    cyclohexanol 193.77
    benzyl alcohol 177.05
    2-ethylhexanol 62.23
    isooctanol 48.27
    dipropyl ether 50.93
    1,2-dichlorobenzene 196.41
    ethyl lactate 99.66
    propylene carbonate 336.78
    n-methylformamide 365.83
    2-pentanol 115.89
    n-pentane 10.81
    1-propoxy-2-propanol 137.08
    1-methoxy-2-propyl acetate 143.63
    2-(2-methoxypropoxy) propanol 102.96
    mesitylene 38.88
    ε-caprolactone 359.47
    p-cymene 34.49
    epichlorohydrin 589.81
    1,1,1-trichloroethane 275.94
    2-aminoethanol 131.17
    morpholine-4-carbaldehyde 465.98
    sulfolane 751.63
    2,2,4-trimethylpentane 7.7
    2-methyltetrahydrofuran 323.04
    n-hexyl acetate 147.64
    isooctane 4.51
    2-(2-butoxyethoxy)ethanol 123.12
    sec-butyl acetate 88.35
    tert-butyl acetate 128.22
    decalin 12.26
    glycerin 148.62
    diglyme 215.99
    acrylic acid 248.05
    isopropyl myristate 47.72
    n-butyric acid 259.01
    acetyl acetate 145.88
    di(2-ethylhexyl) phthalate 68.04
    ethyl propionate 134.58
    nitromethane 598.18
    1,2-diethoxyethane 97.4
    benzonitrile 187.29
    trioctyl phosphate 50.02
    1-bromopropane 159.38
    gamma-valerolactone 598.81
    n-decanol 40.71
    triethyl phosphate 63.48
    4-methyl-2-pentanol 59.05
    propionitrile 164.24
    vinylene carbonate 347.38
    1,1,2-trichlorotrifluoroethane 378.53
    DMS 152.57
    cumene 42.54
    2-octanol 50.19
    2-hexanone 140.28
    octyl acetate 71.3
    limonene 47.73
    1,2-dimethoxyethane 315.75
    ethyl orthosilicate 57.3
    tributyl phosphate 60.39
    diacetone alcohol 166.25
    N,N-dimethylaniline 98.98
    acrylonitrile 237.16
    aniline 169.57
    1,3-propanediol 192.53
    bromobenzene 211.96
    dibromomethane 368.28
    1,1,2,2-tetrachloroethane 531.03
    2-methyl-cyclohexyl acetate 97.03
    tetrabutyl urea 80.79
    diisobutyl methanol 34.68
    2-phenylethanol 123.2
    styrene 78.11
    dioctyl adipate 72.42
    dimethyl sulfate 279.68
    ethyl butyrate 91.44
    methyl lactate 152.9
    butyl lactate 102.55
    diethyl carbonate 72.18
    propanediol butyl ether 120.31
    triethyl orthoformate 71.96
    p-tert-butyltoluene 32.76
    methyl 4-tert-butylbenzoate 121.52
    morpholine 410.67
    tert-butylamine 91.78
    n-dodecanol 31.51
    dimethoxymethane 366.92
    ethylene carbonate 274.54
    cyrene 180.72
    2-ethoxyethyl acetate 147.65
    2-ethylhexyl acetate 99.84
    1,2,4-trichlorobenzene 236.74
    4-methylpyridine 351.09
    dibutyl ether 54.19
    2,6-dimethyl-4-heptanol 34.68
    DEF 274.38
    dimethyl isosorbide 186.08
    tetrachloroethylene 333.62
    eugenol 125.86
    triacetin 127.44
    span 80 102.33
    1,4-butanediol 109.24
    1,1-dichloroethane 326.33
    2-methyl-1-pentanol 129.87
    methyl formate 315.3
    2-methyl-1-butanol 143.88
    n-decane 6.82
    butyronitrile 175.44
    3,7-dimethyl-1-octanol 52.16
    1-chlorooctane 37.77
    1-chlorotetradecane 16.55
    n-nonane 6.02
    undecane 5.37
    tert-butylcyclohexane 10.05
    cyclooctane 5.04
    cyclopentanol 239.2
    tetrahydropyran 289.4
    tert-amyl methyl ether 102.74
    2,5,8-trioxanonane 147.4
    1-hexene 55.71
    2-isopropoxyethanol 151.53
    2,2,2-trifluoroethanol 186.35
    methyl butyrate 180.96

    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