1-(2-Methylbutyl)-1H-pyrrole

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  • Identifiers

    CAS number
    13678-55-2

    Molecular formula
    C9H15N

    SMILES
    CCC(C)CN1C=CC=C1

  • Odor profile

    Green 68.82%
    Earthy 44.7%
    Woody 35.79%
    Animal 34.97%
    Roasted 31.83%
    Vegetable 29.19%
    Burnt 28.51%
    Nutty 28.13%
    Herbal 27.71%
    Metallic 27.56%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.36 (neutral)

    Molecular weight
    137.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    189°C

    Flash point est.
    58.35 ˚C

  • Synonyms

    • 1-(2-Methylbutyl)-1H-pyrrole
    • 13678-55-2
    • DTXSID50600716
    • N- (2-Methylbutyl)-pyrrol
    • SCHEMBL10414340
    • DTXCID30551474
    • AKOS011987475

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 886.33
    methanol 490.68
    isopropanol 801.75
    water 1.64
    ethyl acetate 587.89
    n-propanol 811.42
    acetone 742.12
    n-butanol 872.07
    acetonitrile 741.85
    DMF 492.65
    toluene 503.41
    isobutanol 701.42
    1,4-dioxane 1083.8
    methyl acetate 575.16
    THF 1451.52
    2-butanone 705.51
    n-pentanol 584.45
    sec-butanol 735.58
    n-hexane 304.58
    ethylene glycol 150.48
    NMP 446.39
    cyclohexane 500.15
    DMSO 701.32
    n-butyl acetate 1079.63
    n-octanol 435.52
    chloroform 2825.24
    n-propyl acetate 425.43
    acetic acid 665.93
    dichloromethane 2388.71
    cyclohexanone 954.38
    propylene glycol 312.05
    isopropyl acetate 375.84
    DMAc 404.35
    2-ethoxyethanol 478.97
    isopentanol 761.39
    n-heptane 466.9
    ethyl formate 477.69
    1,2-dichloroethane 1050.19
    n-hexanol 1296.52
    2-methoxyethanol 656.93
    isobutyl acetate 323.24
    tetrachloromethane 683.59
    n-pentyl acetate 401.24
    transcutol 1307.09
    n-heptanol 467.63
    ethylbenzene 277.86
    MIBK 370.88
    2-propoxyethanol 961.23
    tert-butanol 914.74
    MTBE 769.57
    2-butoxyethanol 509.2
    propionic acid 566.81
    o-xylene 322.26
    formic acid 119.49
    diethyl ether 726.36
    m-xylene 341.18
    p-xylene 392.13
    chlorobenzene 650.14
    dimethyl carbonate 151.07
    n-octane 121.43
    formamide 140.94
    cyclopentanone 863.22
    2-pentanone 552.21
    anisole 391.98
    cyclopentyl methyl ether 721.49
    gamma-butyrolactone 840.1
    1-methoxy-2-propanol 548.1
    pyridine 878.73
    3-pentanone 418.91
    furfural 737.14
    n-dodecane 86.26
    diethylene glycol 501.82
    diisopropyl ether 272.9
    tert-amyl alcohol 720.11
    acetylacetone 463.15
    n-hexadecane 95.67
    acetophenone 338.75
    methyl propionate 399.72
    isopentyl acetate 847.91
    trichloroethylene 1799.67
    n-nonanol 360.27
    cyclohexanol 759.44
    benzyl alcohol 350.85
    2-ethylhexanol 844.32
    isooctanol 360.87
    dipropyl ether 905.04
    1,2-dichlorobenzene 561.9
    ethyl lactate 204.1
    propylene carbonate 645.48
    n-methylformamide 265.57
    2-pentanol 614.6
    n-pentane 314.35
    1-propoxy-2-propanol 868.55
    1-methoxy-2-propyl acetate 570.19
    2-(2-methoxypropoxy) propanol 396.93
    mesitylene 231.12
    ε-caprolactone 722.59
    p-cymene 334.11
    epichlorohydrin 984.67
    1,1,1-trichloroethane 1336.12
    2-aminoethanol 341.62
    morpholine-4-carbaldehyde 512.51
    sulfolane 838.68
    2,2,4-trimethylpentane 153.59
    2-methyltetrahydrofuran 1182.43
    n-hexyl acetate 566.17
    isooctane 128.1
    2-(2-butoxyethoxy)ethanol 541.41
    sec-butyl acetate 295.79
    tert-butyl acetate 392.77
    decalin 174.06
    glycerin 284.9
    diglyme 908.4
    acrylic acid 417.77
    isopropyl myristate 256.11
    n-butyric acid 905.45
    acetyl acetate 359.44
    di(2-ethylhexyl) phthalate 230.23
    ethyl propionate 334.76
    nitromethane 643.42
    1,2-diethoxyethane 694.06
    benzonitrile 591.58
    trioctyl phosphate 186.31
    1-bromopropane 1030.03
    gamma-valerolactone 779.83
    n-decanol 276.43
    triethyl phosphate 231.79
    4-methyl-2-pentanol 351.34
    propionitrile 714.07
    vinylene carbonate 538.57
    1,1,2-trichlorotrifluoroethane 668.44
    DMS 302.9
    cumene 215.88
    2-octanol 312.24
    2-hexanone 476.42
    octyl acetate 314.47
    limonene 553.06
    1,2-dimethoxyethane 775.36
    ethyl orthosilicate 245.0
    tributyl phosphate 225.32
    diacetone alcohol 394.25
    N,N-dimethylaniline 284.62
    acrylonitrile 619.73
    aniline 504.92
    1,3-propanediol 458.24
    bromobenzene 756.57
    dibromomethane 1835.69
    1,1,2,2-tetrachloroethane 1485.01
    2-methyl-cyclohexyl acetate 456.11
    tetrabutyl urea 260.42
    diisobutyl methanol 383.02
    2-phenylethanol 491.81
    styrene 352.09
    dioctyl adipate 322.82
    dimethyl sulfate 192.45
    ethyl butyrate 615.75
    methyl lactate 202.87
    butyl lactate 302.06
    diethyl carbonate 369.1
    propanediol butyl ether 424.96
    triethyl orthoformate 411.19
    p-tert-butyltoluene 306.42
    methyl 4-tert-butylbenzoate 346.55
    morpholine 1078.81
    tert-butylamine 759.89
    n-dodecanol 225.06
    dimethoxymethane 382.5
    ethylene carbonate 484.7
    cyrene 299.4
    2-ethoxyethyl acetate 416.66
    2-ethylhexyl acetate 690.17
    1,2,4-trichlorobenzene 628.49
    4-methylpyridine 806.47
    dibutyl ether 546.23
    2,6-dimethyl-4-heptanol 383.02
    DEF 454.82
    dimethyl isosorbide 600.76
    tetrachloroethylene 980.69
    eugenol 319.1
    triacetin 397.36
    span 80 451.29
    1,4-butanediol 238.02
    1,1-dichloroethane 1344.0
    2-methyl-1-pentanol 547.31
    methyl formate 235.3
    2-methyl-1-butanol 701.17
    n-decane 137.58
    butyronitrile 928.18
    3,7-dimethyl-1-octanol 425.17
    1-chlorooctane 356.22
    1-chlorotetradecane 159.22
    n-nonane 153.82
    undecane 104.25
    tert-butylcyclohexane 171.35
    cyclooctane 178.64
    cyclopentanol 725.43
    tetrahydropyran 1275.85
    tert-amyl methyl ether 507.34
    2,5,8-trioxanonane 604.3
    1-hexene 643.83
    2-isopropoxyethanol 390.13
    2,2,2-trifluoroethanol 182.87
    methyl butyrate 483.41

    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