5-ethyl-1H-pyrrole-2-carbaldehyde

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  • Identifiers

    CAS number
    52115-68-1

    Molecular formula
    C7H9NO

    SMILES
    CCC1=CC=C(N1)C=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Roasted 50.49%
    Nutty 45.61%
    Green 42.64%
    Burnt 35.34%
    Musty 29.87%
    Earthy 29.71%
    Popcorn 27.99%
    Hazelnut 27.07%
    Caramellic 26.38%
    Meaty 24.98%

     

    Flavor
    Nutty 33.08%
    Bitter 31.91%
    Oily 29.66%
    Woody 29.52%
    Almond 28.96%
    Musty 26.76%
    Fatty 25.16%
    Spicy 25.15%
    Cocoa 24.61%
    Roasted 24.0%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    6.73 (neutral)

    Molecular weight
    123.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    249°C

    Flash point

    • 121.66 ˚C est.

  • Synonyms

    • 5-ethyl-1H-pyrrole-2-carbaldehyde
    • 52115-68-1
    • RefChem:535484
    • 970-004-3
    • MFCD19300736
    • 5-ethyl-1H-pyrrole-2-carboxaldehyde
    • SCHEMBL11173825
    • SCHEMBL11400539
    • CCA11568
    • AKOS015832787
    • SB63668
    • BS-40422
    • DB-427867
    • CS-0117594
    • 5-Ethyl-1H-pyrrole-2-carbaldehyde, AldrichCPR
    • EN300-106736
    • G27648
    • Z1251356864
    • 52115-68-1

  • Applications

    5-ethyl-1H-pyrrole-2-carbaldehyde (CAS 52115-68-1) is primarily used as a versatile intermediate in organic synthesis, providing a functionalized pyrrole building block for pharmaceutical lead compounds and related heterocyclic chemistry; it is also evaluated for use in the development of agrochemicals and other biologically active molecules that leverage the pyrrole-2-carbaldehyde motif. The compound can serve as a fragrance and flavor intermediate, contributing to distinctive odor and aroma profiles in perfumery, flavor chemistry, and related personal care applications. In materials and coatings, it may be used as a functionalized precursor for specialized polymers, inks, and coatings, enabling pyrrole-containing architectures. Overall, its role is primarily as an intermediate in synthetic routes, with specific applications governed by formulation needs and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 192.29
    methanol 263.7
    isopropanol 119.34
    water 3.08
    ethyl acetate 180.15
    n-propanol 129.83
    acetone 347.14
    n-butanol 109.08
    acetonitrile 118.14
    DMF 583.4
    toluene 16.55
    isobutanol 93.7
    1,4-dioxane 148.97
    methyl acetate 184.03
    THF 373.8
    2-butanone 218.84
    n-pentanol 79.63
    sec-butanol 87.79
    n-hexane 1.68
    ethylene glycol 92.42
    NMP 411.47
    cyclohexane 1.63
    DMSO 771.09
    n-butyl acetate 117.18
    n-octanol 33.97
    chloroform 169.93
    n-propyl acetate 88.21
    acetic acid 213.66
    dichloromethane 258.33
    cyclohexanone 206.87
    propylene glycol 85.1
    isopropyl acetate 93.1
    DMAc 342.69
    2-ethoxyethanol 146.52
    isopentanol 106.6
    n-heptane 2.53
    ethyl formate 135.25
    1,2-dichloroethane 167.18
    n-hexanol 85.48
    2-methoxyethanol 274.35
    isobutyl acetate 64.35
    tetrachloromethane 21.84
    n-pentyl acetate 54.84
    transcutol 471.33
    n-heptanol 36.58
    ethylbenzene 16.13
    MIBK 90.66
    2-propoxyethanol 170.99
    tert-butanol 135.49
    MTBE 89.45
    2-butoxyethanol 85.65
    propionic acid 155.69
    o-xylene 21.36
    formic acid 132.33
    diethyl ether 64.8
    m-xylene 22.95
    p-xylene 24.03
    chlorobenzene 60.92
    dimethyl carbonate 77.6
    n-octane 1.58
    formamide 192.17
    cyclopentanone 411.86
    2-pentanone 153.97
    anisole 61.29
    cyclopentyl methyl ether 93.45
    gamma-butyrolactone 470.62
    1-methoxy-2-propanol 196.91
    pyridine 120.66
    3-pentanone 94.81
    furfural 297.79
    n-dodecane 2.06
    diethylene glycol 167.46
    diisopropyl ether 19.95
    tert-amyl alcohol 102.08
    acetylacetone 209.52
    n-hexadecane 2.32
    acetophenone 76.96
    methyl propionate 156.74
    isopentyl acetate 106.41
    trichloroethylene 333.98
    n-nonanol 30.29
    cyclohexanol 54.67
    benzyl alcohol 63.29
    2-ethylhexanol 44.09
    isooctanol 32.75
    dipropyl ether 35.28
    1,2-dichlorobenzene 67.34
    ethyl lactate 56.67
    propylene carbonate 214.03
    n-methylformamide 264.46
    2-pentanol 60.72
    n-pentane 1.43
    1-propoxy-2-propanol 109.9
    1-methoxy-2-propyl acetate 123.22
    2-(2-methoxypropoxy) propanol 95.78
    mesitylene 16.67
    ε-caprolactone 161.44
    p-cymene 19.6
    epichlorohydrin 413.88
    1,1,1-trichloroethane 118.23
    2-aminoethanol 120.03
    morpholine-4-carbaldehyde 254.64
    sulfolane 497.65
    2,2,4-trimethylpentane 3.34
    2-methyltetrahydrofuran 196.46
    n-hexyl acetate 80.03
    isooctane 2.96
    2-(2-butoxyethoxy)ethanol 125.18
    sec-butyl acetate 58.31
    tert-butyl acetate 101.15
    decalin 3.61
    glycerin 121.66
    diglyme 216.7
    acrylic acid 145.44
    isopropyl myristate 31.15
    n-butyric acid 178.76
    acetyl acetate 103.3
    di(2-ethylhexyl) phthalate 42.5
    ethyl propionate 76.83
    nitromethane 398.13
    1,2-diethoxyethane 104.53
    benzonitrile 78.27
    trioctyl phosphate 30.42
    1-bromopropane 56.66
    gamma-valerolactone 347.74
    n-decanol 24.22
    triethyl phosphate 38.02
    4-methyl-2-pentanol 44.18
    propionitrile 95.83
    vinylene carbonate 169.24
    1,1,2-trichlorotrifluoroethane 199.27
    DMS 93.2
    cumene 17.22
    2-octanol 24.82
    2-hexanone 90.68
    octyl acetate 40.82
    limonene 27.55
    1,2-dimethoxyethane 184.36
    ethyl orthosilicate 35.68
    tributyl phosphate 37.89
    diacetone alcohol 133.45
    N,N-dimethylaniline 45.64
    acrylonitrile 149.51
    aniline 50.03
    1,3-propanediol 143.34
    bromobenzene 53.04
    dibromomethane 113.83
    1,1,2,2-tetrachloroethane 210.35
    2-methyl-cyclohexyl acetate 60.81
    tetrabutyl urea 48.97
    diisobutyl methanol 28.7
    2-phenylethanol 72.54
    styrene 19.32
    dioctyl adipate 49.39
    dimethyl sulfate 152.26
    ethyl butyrate 67.67
    methyl lactate 85.23
    butyl lactate 55.69
    diethyl carbonate 52.85
    propanediol butyl ether 89.58
    triethyl orthoformate 46.3
    p-tert-butyltoluene 18.67
    methyl 4-tert-butylbenzoate 73.23
    morpholine 179.81
    tert-butylamine 57.7
    n-dodecanol 19.21
    dimethoxymethane 201.38
    ethylene carbonate 130.43
    cyrene 102.02
    2-ethoxyethyl acetate 97.0
    2-ethylhexyl acetate 71.4
    1,2,4-trichlorobenzene 83.79
    4-methylpyridine 110.11
    dibutyl ether 31.48
    2,6-dimethyl-4-heptanol 28.7
    DEF 160.14
    dimethyl isosorbide 151.96
    tetrachloroethylene 120.9
    eugenol 79.84
    triacetin 83.78
    span 80 71.52
    1,4-butanediol 70.44
    1,1-dichloroethane 152.65
    2-methyl-1-pentanol 77.88
    methyl formate 221.1
    2-methyl-1-butanol 91.01
    n-decane 2.66
    butyronitrile 95.16
    3,7-dimethyl-1-octanol 40.06
    1-chlorooctane 17.03
    1-chlorotetradecane 8.24
    n-nonane 2.26
    undecane 2.32
    tert-butylcyclohexane 4.39
    cyclooctane 0.85
    cyclopentanol 99.5
    tetrahydropyran 108.14
    tert-amyl methyl ether 61.11
    2,5,8-trioxanonane 151.28
    1-hexene 12.75
    2-isopropoxyethanol 102.99
    2,2,2-trifluoroethanol 95.1
    methyl butyrate 111.87

    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