1-(3-Methylbutyl)pyrrole

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  • Identifiers

    CAS number
    13679-79-3

    Molecular formula
    C9H15N

    SMILES
    CC(C)CCN1C=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Green 58.98%
    Earthy 44.35%
    Woody 40.95%
    Animal 39.27%
    Herbal 32.61%
    Sweet 31.87%
    Burnt 29.42%
    Leathery 28.75%
    Musty 28.6%
    Fishy 28.28%

     

    Flavor
    Green 47.75%
    Herbal 45.56%
    Woody 31.91%
    Spice 29.55%
    Pepper 27.1%
    Citrus 24.97%
    Musty 24.59%
    Fresh 24.32%
    Wood 22.82%
    Spicy 22.55%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.52 (neutral)

    Molecular weight
    137.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    199°C

    Flash point

    • 60.78 ˚C est.

  • Synonyms

    • 1-(3-methylbutyl)pyrrole
    • 7EWI965J68
    • 1H-Pyrrole, 1-(3-methylbutyl)-
    • UNII-7EWI965J68
    • RefChem:196942
    • QNFYLUDPMZVIOW-UHFFFAOYSA-N
    • N-Isoamylpyrrole
    • 1-(3-methylbutyl)-1H-pyrrole
    • 13679-79-3
    • N-(3-methylbutyl)pyrrole
    • SCHEMBL278637
    • SCHEMBL8036264
    • DTXSID601376995
    • AKOS008965272
    • 13679-79-3

  • Applications

    1-(3-Methylbutyl)pyrrole (CAS 13679-79-3) is primarily used as an aroma/odorant in fragrance applications, contributing to scent profiles for perfumes and related products; it is also considered as a component in cosmetics and personal care formulations and may appear in household products to impart fragrance; in industrial manufacturing it can serve as an intermediate for the synthesis of other heterocyclic or fragrance-related chemicals; it can function as a building block for specialty polymers or coatings where odor is desired; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 429.12
    methanol 245.53
    isopropanol 415.89
    water 1.32
    ethyl acetate 285.26
    n-propanol 395.42
    acetone 366.7
    n-butanol 432.05
    acetonitrile 337.55
    DMF 266.43
    toluene 287.11
    isobutanol 345.2
    1,4-dioxane 627.04
    methyl acetate 292.58
    THF 894.07
    2-butanone 338.17
    n-pentanol 273.88
    sec-butanol 370.35
    n-hexane 182.1
    ethylene glycol 97.58
    NMP 269.86
    cyclohexane 368.16
    DMSO 373.76
    n-butyl acetate 470.82
    n-octanol 237.62
    chloroform 1555.45
    n-propyl acetate 191.9
    acetic acid 370.14
    dichloromethane 1133.61
    cyclohexanone 517.27
    propylene glycol 215.21
    isopropyl acetate 183.16
    DMAc 227.9
    2-ethoxyethanol 231.04
    isopentanol 356.08
    n-heptane 317.21
    ethyl formate 216.84
    1,2-dichloroethane 497.5
    n-hexanol 693.32
    2-methoxyethanol 354.05
    isobutyl acetate 156.98
    tetrachloromethane 360.74
    n-pentyl acetate 185.33
    transcutol 789.15
    n-heptanol 236.88
    ethylbenzene 142.9
    MIBK 176.53
    2-propoxyethanol 536.17
    tert-butanol 482.51
    MTBE 346.74
    2-butoxyethanol 282.95
    propionic acid 336.83
    o-xylene 196.86
    formic acid 73.05
    diethyl ether 324.56
    m-xylene 185.22
    p-xylene 213.88
    chlorobenzene 363.28
    dimethyl carbonate 91.34
    n-octane 75.4
    formamide 84.57
    cyclopentanone 523.65
    2-pentanone 258.29
    anisole 201.69
    cyclopentyl methyl ether 419.03
    gamma-butyrolactone 502.77
    1-methoxy-2-propanol 310.45
    pyridine 532.1
    3-pentanone 215.32
    furfural 455.71
    n-dodecane 58.01
    diethylene glycol 313.26
    diisopropyl ether 134.19
    tert-amyl alcohol 368.96
    acetylacetone 247.22
    n-hexadecane 63.31
    acetophenone 187.25
    methyl propionate 210.1
    isopentyl acetate 386.58
    trichloroethylene 915.2
    n-nonanol 204.71
    cyclohexanol 470.63
    benzyl alcohol 187.72
    2-ethylhexanol 453.78
    isooctanol 180.88
    dipropyl ether 479.72
    1,2-dichlorobenzene 313.2
    ethyl lactate 117.23
    propylene carbonate 376.94
    n-methylformamide 138.78
    2-pentanol 293.23
    n-pentane 178.49
    1-propoxy-2-propanol 488.54
    1-methoxy-2-propyl acetate 317.91
    2-(2-methoxypropoxy) propanol 252.52
    mesitylene 128.17
    ε-caprolactone 408.48
    p-cymene 191.16
    epichlorohydrin 522.58
    1,1,1-trichloroethane 680.48
    2-aminoethanol 205.07
    morpholine-4-carbaldehyde 309.83
    sulfolane 507.7
    2,2,4-trimethylpentane 87.03
    2-methyltetrahydrofuran 654.43
    n-hexyl acetate 293.36
    isooctane 67.34
    2-(2-butoxyethoxy)ethanol 349.49
    sec-butyl acetate 138.97
    tert-butyl acetate 199.78
    decalin 111.78
    glycerin 194.78
    diglyme 554.37
    acrylic acid 260.06
    isopropyl myristate 144.92
    n-butyric acid 450.36
    acetyl acetate 202.97
    di(2-ethylhexyl) phthalate 143.56
    ethyl propionate 161.92
    nitromethane 362.21
    1,2-diethoxyethane 362.41
    benzonitrile 309.86
    trioctyl phosphate 111.16
    1-bromopropane 457.95
    gamma-valerolactone 473.78
    n-decanol 164.52
    triethyl phosphate 139.97
    4-methyl-2-pentanol 177.18
    propionitrile 323.7
    vinylene carbonate 318.88
    1,1,2-trichlorotrifluoroethane 435.1
    DMS 180.07
    cumene 119.0
    2-octanol 156.4
    2-hexanone 208.62
    octyl acetate 181.53
    limonene 320.29
    1,2-dimethoxyethane 380.64
    ethyl orthosilicate 148.53
    tributyl phosphate 133.25
    diacetone alcohol 220.78
    N,N-dimethylaniline 162.59
    acrylonitrile 297.15
    aniline 312.85
    1,3-propanediol 255.34
    bromobenzene 409.21
    dibromomethane 861.2
    1,1,2,2-tetrachloroethane 822.26
    2-methyl-cyclohexyl acetate 262.13
    tetrabutyl urea 160.61
    diisobutyl methanol 218.72
    2-phenylethanol 283.26
    styrene 179.53
    dioctyl adipate 194.95
    dimethyl sulfate 115.16
    ethyl butyrate 294.15
    methyl lactate 137.13
    butyl lactate 175.81
    diethyl carbonate 192.2
    propanediol butyl ether 264.01
    triethyl orthoformate 237.08
    p-tert-butyltoluene 183.52
    methyl 4-tert-butylbenzoate 207.79
    morpholine 659.6
    tert-butylamine 406.44
    n-dodecanol 137.7
    dimethoxymethane 215.39
    ethylene carbonate 281.76
    cyrene 186.16
    2-ethoxyethyl acetate 211.8
    2-ethylhexyl acetate 333.85
    1,2,4-trichlorobenzene 355.68
    4-methylpyridine 436.51
    dibutyl ether 314.4
    2,6-dimethyl-4-heptanol 218.72
    DEF 221.62
    dimethyl isosorbide 380.28
    tetrachloroethylene 573.27
    eugenol 190.06
    triacetin 238.71
    span 80 294.3
    1,4-butanediol 124.05
    1,1-dichloroethane 608.27
    2-methyl-1-pentanol 235.4
    methyl formate 125.37
    2-methyl-1-butanol 335.28
    n-decane 88.47
    butyronitrile 405.28
    3,7-dimethyl-1-octanol 235.96
    1-chlorooctane 206.36
    1-chlorotetradecane 96.58
    n-nonane 96.17
    undecane 68.75
    tert-butylcyclohexane 101.62
    cyclooctane 126.0
    cyclopentanol 451.15
    tetrahydropyran 761.46
    tert-amyl methyl ether 246.2
    2,5,8-trioxanonane 392.45
    1-hexene 324.19
    2-isopropoxyethanol 188.8
    2,2,2-trifluoroethanol 114.52
    methyl butyrate 216.0

    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