1-Butylpyrrole

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  • Identifiers

    CAS number
    589-33-3

    Molecular formula
    C8H13N

    SMILES
    CCCCN1C=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Green 49.94%
    Earthy 48.52%
    Roasted 43.09%
    Sweet 42.82%
    Fishy 41.22%
    Musty 40.72%
    Nutty 40.46%
    Animal 37.72%
    Burnt 34.13%
    Fatty 32.09%

     

    Flavor
    Green 69.61%
    Fatty 51.26%
    Herbal 47.87%
    Fruity 43.65%
    Floral 40.83%
    Earthy 39.73%
    Spicy 38.29%
    Nutty 36.27%
    Woody 35.21%
    Citrus 35.17%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.84 (neutral)

    Molecular weight
    123.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    181°C

    Flash point

    • 54.48 ˚C est.

  • Synonyms

    • 1-Butylpyrrole
    • N-Butylpyrrole
    • 1H-Pyrrole, 1-butyl-
    • Pyrrole, 1-butyl-
    • 1-n-Butylpyrrole
    • UNII-G396OC7TFD
    • G396OC7TFD
    • Pyrrole, 1-n-butyl-
    • NSC-8456
    • EINECS 209-642-8
    • DTXSID00207633
    • NSC 8456
    • RefChem:75282
    • DTXCID50130124
    • 209-642-8
    • IIYSNNBEZBAQCQ-UHFFFAOYSA-N
    • 1-Butyl-1H-pyrrole
    • 589-33-3
    • NSC8456
    • 1-Butyl-1H-pyrrole #
    • SCHEMBL269446
    • SCHEMBL562486
    • SCHEMBL1984308
    • SCHEMBL2974456
    • AKOS008965177
    • NS00034043
    • Q27278687
    • 589-33-3

  • Applications

    1-Butylpyrrole (CAS 589-33-3) is a pyrrole derivative used mainly as an organic synthesis intermediate and as an odorant/fragrance component in perfumery and cosmetics. It also serves as a building block for more complex pyrrole-containing compounds and can act as a monomer or precursor in pyrrole-based polymer chemistry. In industrial manufacturing, it may be employed as a specialty solvent or co-solvent under controlled formulations. In coatings and inks, it can serve as a reactive intermediate or additive for pyrrole-containing coating systems and conductive ink formulations, and in electronics-related materials research it is explored for functional or conductive pyrrole-based materials. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1172.2
    methanol 860.69
    isopropanol 897.25
    water 1.56
    ethyl acetate 625.23
    n-propanol 970.91
    acetone 843.32
    n-butanol 998.48
    acetonitrile 839.96
    DMF 684.71
    toluene 571.87
    isobutanol 753.9
    1,4-dioxane 1226.39
    methyl acetate 593.38
    THF 1637.99
    2-butanone 695.43
    n-pentanol 657.48
    sec-butanol 774.58
    n-hexane 384.94
    ethylene glycol 210.26
    NMP 585.48
    cyclohexane 703.03
    DMSO 1132.09
    n-butyl acetate 976.74
    n-octanol 421.18
    chloroform 3302.22
    n-propyl acetate 421.0
    acetic acid 912.47
    dichloromethane 2967.3
    cyclohexanone 1077.68
    propylene glycol 364.26
    isopropyl acetate 340.84
    DMAc 462.91
    2-ethoxyethanol 520.41
    isopentanol 759.96
    n-heptane 588.68
    ethyl formate 512.56
    1,2-dichloroethane 1316.13
    n-hexanol 1299.99
    2-methoxyethanol 760.23
    isobutyl acetate 284.44
    tetrachloromethane 771.07
    n-pentyl acetate 365.49
    transcutol 1419.2
    n-heptanol 423.49
    ethylbenzene 269.48
    MIBK 331.25
    2-propoxyethanol 960.0
    tert-butanol 927.88
    MTBE 663.37
    2-butoxyethanol 463.02
    propionic acid 688.65
    o-xylene 321.61
    formic acid 175.87
    diethyl ether 839.72
    m-xylene 330.42
    p-xylene 353.09
    chlorobenzene 776.56
    dimethyl carbonate 175.96
    n-octane 130.26
    formamide 212.35
    cyclopentanone 965.07
    2-pentanone 578.89
    anisole 386.75
    cyclopentyl methyl ether 817.84
    gamma-butyrolactone 918.72
    1-methoxy-2-propanol 583.78
    pyridine 1133.18
    3-pentanone 446.36
    furfural 804.76
    n-dodecane 88.33
    diethylene glycol 527.61
    diisopropyl ether 258.48
    tert-amyl alcohol 679.24
    acetylacetone 461.47
    n-hexadecane 98.02
    acetophenone 333.27
    methyl propionate 445.47
    isopentyl acetate 670.26
    trichloroethylene 2101.0
    n-nonanol 346.94
    cyclohexanol 860.14
    benzyl alcohol 381.68
    2-ethylhexanol 787.89
    isooctanol 295.33
    dipropyl ether 984.01
    1,2-dichlorobenzene 616.36
    ethyl lactate 187.9
    propylene carbonate 646.95
    n-methylformamide 381.88
    2-pentanol 629.42
    n-pentane 420.55
    1-propoxy-2-propanol 827.1
    1-methoxy-2-propyl acetate 487.83
    2-(2-methoxypropoxy) propanol 379.66
    mesitylene 211.22
    ε-caprolactone 758.13
    p-cymene 303.24
    epichlorohydrin 1070.5
    1,1,1-trichloroethane 1421.86
    2-aminoethanol 457.38
    morpholine-4-carbaldehyde 572.56
    sulfolane 957.11
    2,2,4-trimethylpentane 137.43
    2-methyltetrahydrofuran 1284.42
    n-hexyl acetate 522.57
    isooctane 112.4
    2-(2-butoxyethoxy)ethanol 515.16
    sec-butyl acetate 251.75
    tert-butyl acetate 321.69
    decalin 182.77
    glycerin 339.69
    diglyme 887.89
    acrylic acid 524.15
    isopropyl myristate 231.08
    n-butyric acid 1002.08
    acetyl acetate 367.83
    di(2-ethylhexyl) phthalate 213.34
    ethyl propionate 329.77
    nitromethane 839.21
    1,2-diethoxyethane 731.45
    benzonitrile 619.98
    trioctyl phosphate 162.87
    1-bromopropane 1186.31
    gamma-valerolactone 834.7
    n-decanol 259.33
    triethyl phosphate 211.74
    4-methyl-2-pentanol 310.56
    propionitrile 787.37
    vinylene carbonate 566.66
    1,1,2-trichlorotrifluoroethane 747.42
    DMS 291.35
    cumene 191.72
    2-octanol 263.78
    2-hexanone 461.59
    octyl acetate 292.01
    limonene 532.61
    1,2-dimethoxyethane 862.57
    ethyl orthosilicate 222.69
    tributyl phosphate 203.6
    diacetone alcohol 337.26
    N,N-dimethylaniline 283.22
    acrylonitrile 748.01
    aniline 602.25
    1,3-propanediol 541.56
    bromobenzene 895.84
    dibromomethane 2293.87
    1,1,2,2-tetrachloroethane 1669.15
    2-methyl-cyclohexyl acetate 391.71
    tetrabutyl urea 261.09
    diisobutyl methanol 343.45
    2-phenylethanol 462.85
    styrene 379.41
    dioctyl adipate 318.13
    dimethyl sulfate 234.88
    ethyl butyrate 562.48
    methyl lactate 213.43
    butyl lactate 277.39
    diethyl carbonate 329.08
    propanediol butyl ether 403.98
    triethyl orthoformate 379.74
    p-tert-butyltoluene 276.66
    methyl 4-tert-butylbenzoate 309.94
    morpholine 1252.16
    tert-butylamine 798.76
    n-dodecanol 214.38
    dimethoxymethane 480.75
    ethylene carbonate 520.4
    cyrene 274.76
    2-ethoxyethyl acetate 386.73
    2-ethylhexyl acetate 565.42
    1,2,4-trichlorobenzene 654.52
    4-methylpyridine 907.14
    dibutyl ether 597.53
    2,6-dimethyl-4-heptanol 343.45
    DEF 563.12
    dimethyl isosorbide 558.0
    tetrachloroethylene 1223.15
    eugenol 293.66
    triacetin 370.78
    span 80 430.53
    1,4-butanediol 271.81
    1,1-dichloroethane 1472.76
    2-methyl-1-pentanol 527.19
    methyl formate 302.42
    2-methyl-1-butanol 708.63
    n-decane 144.77
    butyronitrile 979.55
    3,7-dimethyl-1-octanol 385.58
    1-chlorooctane 359.52
    1-chlorotetradecane 155.11
    n-nonane 162.37
    undecane 107.32
    tert-butylcyclohexane 161.12
    cyclooctane 213.63
    cyclopentanol 843.14
    tetrahydropyran 1515.24
    tert-amyl methyl ether 446.98
    2,5,8-trioxanonane 607.8
    1-hexene 756.75
    2-isopropoxyethanol 373.08
    2,2,2-trifluoroethanol 215.96
    methyl butyrate 497.03

    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