1-(3-Methylbutyl)-1H-pyrrole-2-carbaldehyde

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  • Identifiers

    CAS number
    13678-79-0

    Molecular formula
    C10H15NO

    SMILES
    CC(C)CCN1C=CC=C1C=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 47.01%
    Roasted 28.66%
    Herbal 28.57%
    Mint 27.44%
    Animal 26.5%
    Earthy 25.02%
    Grassy 24.48%
    Leafy 23.25%
    Nutty 22.83%
    Metallic 21.57%

     

    Flavor
    Green 58.08%
    Herbal 54.91%
    Bitter 30.24%
    Pepper 28.33%
    Spicy 28.19%
    Earthy 25.12%
    Musty 24.06%
    Spice 23.59%
    Oily 23.13%
    Woody 21.86%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.71 (neutral)

    Molecular weight
    165.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    296°C

    Flash point

    • 101.43 ˚C est.

  • Synonyms

    • 13678-79-0
    • 1-(3-methylbutyl)-1H-pyrrole-2-carbaldehyde
    • 1-(3-methylbutyl)pyrrole-2-carbaldehyde
    • DTXSID80608725
    • RefChem:74337
    • DTXCID00559482
    • 872-314-3
    • 1H-Pyrrole-2-carboxaldehyde, 1-(3-methylbutyl)-
    • 1-Isopentyl-1H-pyrrole-2-carbaldehyde
    • N-i-Pentylpyrrol-2-aldehyd
    • SCHEMBL11339679
    • JVGRNRKMDAVBIH-UHFFFAOYSA-N
    • NAA67879
    • AKOS009519083
    • 1-(3-Methylbutyl)-pyrrol-2-carboxaldehyde
    • CS-0261428
    • EN300-78464
    • G39733
    • Z425486940
    • 13678-79-0

  • Applications

    1-(3-Methylbutyl)-1H-pyrrole-2-carbaldehyde (CAS 13678-79-0) is primarily encountered as a fragrance intermediate and odorant, contributing a pyrrolic note in perfumery; it may also function as a flavor precursor in taste formulations. It can serve as a building block in cosmetics/personal care formulations and household products (air fresheners, cleaners), and is used as an intermediate in industrial manufacturing for the synthesis of specialty chemicals. Additionally, it may be employed as a precursor for heterocyclic compounds in polymers/plastics and coatings/inks, subject to regulatory limits and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 490.1
    methanol 594.82
    isopropanol 287.48
    water 3.28
    ethyl acetate 301.79
    n-propanol 402.34
    acetone 573.21
    n-butanol 356.28
    acetonitrile 395.88
    DMF 691.03
    toluene 185.4
    isobutanol 325.96
    1,4-dioxane 400.37
    methyl acetate 351.65
    THF 658.23
    2-butanone 435.57
    n-pentanol 213.92
    sec-butanol 267.51
    n-hexane 22.81
    ethylene glycol 176.03
    NMP 723.18
    cyclohexane 59.69
    DMSO 1081.85
    n-butyl acetate 362.83
    n-octanol 77.2
    chloroform 1811.64
    n-propyl acetate 221.37
    acetic acid 654.43
    dichloromethane 1712.49
    cyclohexanone 737.1
    propylene glycol 278.88
    isopropyl acetate 157.94
    DMAc 442.68
    2-ethoxyethanol 281.56
    isopentanol 302.17
    n-heptane 15.21
    ethyl formate 376.59
    1,2-dichloroethane 993.02
    n-hexanol 263.85
    2-methoxyethanol 560.82
    isobutyl acetate 149.47
    tetrachloromethane 281.73
    n-pentyl acetate 129.51
    transcutol 999.56
    n-heptanol 93.45
    ethylbenzene 104.21
    MIBK 171.81
    2-propoxyethanol 398.45
    tert-butanol 317.33
    MTBE 163.12
    2-butoxyethanol 191.98
    propionic acid 484.59
    o-xylene 136.02
    formic acid 346.87
    diethyl ether 137.29
    m-xylene 141.88
    p-xylene 164.14
    chlorobenzene 474.65
    dimethyl carbonate 125.3
    n-octane 5.27
    formamide 495.99
    cyclopentanone 848.17
    2-pentanone 290.37
    anisole 212.52
    cyclopentyl methyl ether 294.42
    gamma-butyrolactone 936.12
    1-methoxy-2-propanol 360.14
    pyridine 662.34
    3-pentanone 208.08
    furfural 981.84
    n-dodecane 4.51
    diethylene glycol 340.69
    diisopropyl ether 47.55
    tert-amyl alcohol 260.57
    acetylacetone 311.98
    n-hexadecane 5.41
    acetophenone 258.87
    methyl propionate 257.42
    isopentyl acetate 307.13
    trichloroethylene 2178.67
    n-nonanol 67.62
    cyclohexanol 371.68
    benzyl alcohol 261.38
    2-ethylhexanol 158.54
    isooctanol 81.37
    dipropyl ether 109.75
    1,2-dichlorobenzene 461.98
    ethyl lactate 134.75
    propylene carbonate 567.25
    n-methylformamide 559.01
    2-pentanol 180.95
    n-pentane 19.19
    1-propoxy-2-propanol 290.45
    1-methoxy-2-propyl acetate 282.57
    2-(2-methoxypropoxy) propanol 208.62
    mesitylene 86.41
    ε-caprolactone 531.0
    p-cymene 85.82
    epichlorohydrin 989.46
    1,1,1-trichloroethane 848.63
    2-aminoethanol 320.27
    morpholine-4-carbaldehyde 528.39
    sulfolane 1181.07
    2,2,4-trimethylpentane 16.58
    2-methyltetrahydrofuran 500.87
    n-hexyl acetate 177.1
    isooctane 12.06
    2-(2-butoxyethoxy)ethanol 277.96
    sec-butyl acetate 137.64
    tert-butyl acetate 164.45
    decalin 27.56
    glycerin 302.88
    diglyme 505.18
    acrylic acid 508.23
    isopropyl myristate 61.82
    n-butyric acid 570.17
    acetyl acetate 204.47
    di(2-ethylhexyl) phthalate 99.24
    ethyl propionate 169.96
    nitromethane 934.15
    1,2-diethoxyethane 209.79
    benzonitrile 400.63
    trioctyl phosphate 60.79
    1-bromopropane 357.42
    gamma-valerolactone 853.88
    n-decanol 51.08
    triethyl phosphate 99.5
    4-methyl-2-pentanol 109.45
    propionitrile 334.19
    vinylene carbonate 555.39
    1,1,2-trichlorotrifluoroethane 888.72
    DMS 190.17
    cumene 83.09
    2-octanol 58.05
    2-hexanone 224.26
    octyl acetate 84.19
    limonene 119.27
    1,2-dimethoxyethane 374.03
    ethyl orthosilicate 92.75
    tributyl phosphate 87.41
    diacetone alcohol 248.9
    N,N-dimethylaniline 153.15
    acrylonitrile 506.08
    aniline 362.91
    1,3-propanediol 367.65
    bromobenzene 459.68
    dibromomethane 1005.87
    1,1,2,2-tetrachloroethane 1601.09
    2-methyl-cyclohexyl acetate 186.93
    tetrabutyl urea 106.61
    diisobutyl methanol 77.94
    2-phenylethanol 265.96
    styrene 136.89
    dioctyl adipate 118.27
    dimethyl sulfate 227.85
    ethyl butyrate 213.4
    methyl lactate 192.7
    butyl lactate 155.3
    diethyl carbonate 159.49
    propanediol butyl ether 217.84
    triethyl orthoformate 133.03
    p-tert-butyltoluene 73.47
    methyl 4-tert-butylbenzoate 180.22
    morpholine 538.42
    tert-butylamine 190.49
    n-dodecanol 38.09
    dimethoxymethane 247.72
    ethylene carbonate 402.92
    cyrene 225.34
    2-ethoxyethyl acetate 194.7
    2-ethylhexyl acetate 231.46
    1,2,4-trichlorobenzene 558.68
    4-methylpyridine 558.1
    dibutyl ether 77.03
    2,6-dimethyl-4-heptanol 77.94
    DEF 293.77
    dimethyl isosorbide 351.26
    tetrachloroethylene 1063.6
    eugenol 194.85
    triacetin 180.41
    span 80 177.22
    1,4-butanediol 156.27
    1,1-dichloroethane 852.46
    2-methyl-1-pentanol 214.02
    methyl formate 433.09
    2-methyl-1-butanol 298.22
    n-decane 7.13
    butyronitrile 360.15
    3,7-dimethyl-1-octanol 106.57
    1-chlorooctane 51.31
    1-chlorotetradecane 19.59
    n-nonane 6.49
    undecane 5.52
    tert-butylcyclohexane 23.44
    cyclooctane 15.24
    cyclopentanol 411.17
    tetrahydropyran 432.89
    tert-amyl methyl ether 116.11
    2,5,8-trioxanonane 320.31
    1-hexene 100.74
    2-isopropoxyethanol 183.36
    2,2,2-trifluoroethanol 275.87
    methyl butyrate 290.57

    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