1-Butylpyrrole-2-carbaldehyde

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  • Identifiers

    CAS number
    17164-95-3

    Molecular formula
    C9H13NO

    SMILES
    CCCCN1C=CC=C1C=O

    Safety labels

  • Odor profile

    Fragrance
    Roasted 50.33%
    Nutty 38.61%
    Green 36.72%
    Earthy 31.23%
    Burnt 29.05%
    Meaty 27.57%
    Popcorn 27.04%
    Musty 26.84%
    Fatty 25.16%
    Fishy 24.97%

     

    Flavor
    Green 53.69%
    Herbal 47.92%
    Fatty 36.41%
    Oily 34.83%
    Spicy 32.68%
    Earthy 32.43%
    Musty 28.8%
    Woody 27.48%
    Pepper 27.28%
    Nutty 27.23%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    6.19 (neutral)

    Molecular weight
    151.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    281°C

    Flash point

    • 101.03 ˚C est.

  • Synonyms

    • SCHEMBL1607919
    • AKOS000295531
    • 17164-95-3
    • DB-085972
    • 17164-95-3

  • Applications

    1-Butylpyrrole-2-carbaldehyde is a versatile pyrrole-derived building block used primarily as an intermediate in organic synthesis for developing heterocyclic compounds and bioactive molecules in pharmaceutical and agrochemical research. It serves as a precursor to a range of derivatives via formyl-dependent reactions, such as Knoevenagel condensations and Schiff base formation, to construct more complex heterocycles. The aldehyde functionality together with the N-butyl substitution also enables its use in dye and pigment chemistry as a precursor for colorant motifs and in polymer/materials chemistry as a building block for specialty polymers and advanced materials. Its applications are typically in research and development settings and are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 973.88
    methanol 1496.74
    isopropanol 560.17
    water 4.24
    ethyl acetate 667.56
    n-propanol 736.1
    acetone 1382.86
    n-butanol 597.03
    acetonitrile 1041.75
    DMF 1770.89
    toluene 285.24
    isobutanol 550.89
    1,4-dioxane 667.37
    methyl acetate 736.28
    THF 976.79
    2-butanone 831.0
    n-pentanol 361.41
    sec-butanol 446.36
    n-hexane 23.2
    ethylene glycol 328.29
    NMP 1346.49
    cyclohexane 76.41
    DMSO 3007.77
    n-butyl acetate 624.35
    n-octanol 110.23
    chloroform 2820.22
    n-propyl acetate 434.04
    acetic acid 1238.21
    dichloromethane 3807.37
    cyclohexanone 1380.6
    propylene glycol 353.62
    isopropyl acetate 288.91
    DMAc 792.13
    2-ethoxyethanol 482.78
    isopentanol 439.71
    n-heptane 20.38
    ethyl formate 772.49
    1,2-dichloroethane 2167.58
    n-hexanol 374.95
    2-methoxyethanol 991.16
    isobutyl acetate 231.02
    tetrachloromethane 431.61
    n-pentyl acetate 219.58
    transcutol 1558.52
    n-heptanol 118.45
    ethylbenzene 140.76
    MIBK 291.65
    2-propoxyethanol 544.04
    tert-butanol 510.23
    MTBE 275.53
    2-butoxyethanol 257.53
    propionic acid 875.42
    o-xylene 190.13
    formic acid 671.7
    diethyl ether 279.61
    m-xylene 194.75
    p-xylene 220.09
    chlorobenzene 876.83
    dimethyl carbonate 252.3
    n-octane 7.72
    formamide 1102.66
    cyclopentanone 1488.89
    2-pentanone 590.76
    anisole 317.78
    cyclopentyl methyl ether 449.53
    gamma-butyrolactone 1765.79
    1-methoxy-2-propanol 588.3
    pyridine 1271.98
    3-pentanone 388.2
    furfural 1664.34
    n-dodecane 7.24
    diethylene glycol 464.63
    diisopropyl ether 74.55
    tert-amyl alcohol 397.97
    acetylacetone 644.99
    n-hexadecane 8.63
    acetophenone 378.63
    methyl propionate 536.34
    isopentyl acetate 443.25
    trichloroethylene 4050.98
    n-nonanol 92.64
    cyclohexanol 519.52
    benzyl alcohol 374.56
    2-ethylhexanol 201.21
    isooctanol 100.59
    dipropyl ether 167.21
    1,2-dichlorobenzene 802.11
    ethyl lactate 192.15
    propylene carbonate 988.61
    n-methylformamide 1400.06
    2-pentanol 286.04
    n-pentane 24.91
    1-propoxy-2-propanol 391.66
    1-methoxy-2-propyl acetate 393.7
    2-(2-methoxypropoxy) propanol 239.7
    mesitylene 112.42
    ε-caprolactone 988.2
    p-cymene 109.79
    epichlorohydrin 1845.91
    1,1,1-trichloroethane 1570.43
    2-aminoethanol 549.68
    morpholine-4-carbaldehyde 891.01
    sulfolane 2165.12
    2,2,4-trimethylpentane 20.87
    2-methyltetrahydrofuran 760.85
    n-hexyl acetate 280.57
    isooctane 15.31
    2-(2-butoxyethoxy)ethanol 354.12
    sec-butyl acetate 207.31
    tert-butyl acetate 266.35
    decalin 34.76
    glycerin 422.48
    diglyme 701.98
    acrylic acid 895.18
    isopropyl myristate 91.18
    n-butyric acid 999.02
    acetyl acetate 393.82
    di(2-ethylhexyl) phthalate 123.91
    ethyl propionate 308.49
    nitromethane 2173.37
    1,2-diethoxyethane 358.16
    benzonitrile 727.88
    trioctyl phosphate 80.04
    1-bromopropane 698.36
    gamma-valerolactone 1471.19
    n-decanol 69.49
    triethyl phosphate 129.32
    4-methyl-2-pentanol 144.83
    propionitrile 737.13
    vinylene carbonate 967.6
    1,1,2-trichlorotrifluoroethane 1348.75
    DMS 305.18
    cumene 106.21
    2-octanol 80.36
    2-hexanone 384.21
    octyl acetate 128.28
    limonene 164.73
    1,2-dimethoxyethane 676.31
    ethyl orthosilicate 118.58
    tributyl phosphate 119.83
    diacetone alcohol 364.34
    N,N-dimethylaniline 209.39
    acrylonitrile 1239.46
    aniline 563.43
    1,3-propanediol 601.56
    bromobenzene 901.86
    dibromomethane 2119.63
    1,1,2,2-tetrachloroethane 2556.02
    2-methyl-cyclohexyl acetate 232.48
    tetrabutyl urea 159.14
    diisobutyl methanol 104.43
    2-phenylethanol 340.8
    styrene 215.4
    dioctyl adipate 166.22
    dimethyl sulfate 463.65
    ethyl butyrate 348.25
    methyl lactate 292.14
    butyl lactate 223.75
    diethyl carbonate 240.72
    propanediol butyl ether 292.11
    triethyl orthoformate 183.65
    p-tert-butyltoluene 90.99
    methyl 4-tert-butylbenzoate 230.34
    morpholine 885.09
    tert-butylamine 293.96
    n-dodecanol 52.53
    dimethoxymethane 543.52
    ethylene carbonate 737.45
    cyrene 279.5
    2-ethoxyethyl acetate 332.43
    2-ethylhexyl acetate 324.17
    1,2,4-trichlorobenzene 925.09
    4-methylpyridine 1052.82
    dibutyl ether 132.92
    2,6-dimethyl-4-heptanol 104.43
    DEF 661.1
    dimethyl isosorbide 443.43
    tetrachloroethylene 1738.06
    eugenol 257.79
    triacetin 269.01
    span 80 206.86
    1,4-butanediol 263.7
    1,1-dichloroethane 1714.0
    2-methyl-1-pentanol 330.64
    methyl formate 995.89
    2-methyl-1-butanol 453.58
    n-decane 11.17
    butyronitrile 716.14
    3,7-dimethyl-1-octanol 140.52
    1-chlorooctane 82.51
    1-chlorotetradecane 31.4
    n-nonane 10.67
    undecane 8.66
    tert-butylcyclohexane 29.48
    cyclooctane 18.65
    cyclopentanol 619.62
    tetrahydropyran 687.99
    tert-amyl methyl ether 184.79
    2,5,8-trioxanonane 408.6
    1-hexene 130.23
    2-isopropoxyethanol 283.26
    2,2,2-trifluoroethanol 474.08
    methyl butyrate 570.01

    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