2,5-dimethyl-1-(2-methylpropyl)-1H-pyrrole

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  • Identifiers

    CAS number
    21407-84-1

    Molecular formula
    C10H17N

    SMILES
    CC1=CC=C(N1CC(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Earthy 45.56%
    Green 44.02%
    Animal 41.92%
    Woody 37.53%
    Burnt 37.34%
    Herbal 36.13%
    Leathery 33.25%
    Roasted 32.63%
    Musty 32.38%
    Nutty 31.4%

     

    Flavor
    Herbal 36.5%
    Musty 32.23%
    Earthy 31.23%
    Woody 31.08%
    Spice 26.9%
    Meaty 26.18%
    Roasted 25.75%
    Burnt 25.23%
    Green 24.83%
    Mild 24.43%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.04 (weak base)

    Molecular weight
    151.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    242°C

    Flash point

    • 63.19 ˚C est.

  • Synonyms

    • 2,5-dimethyl-1-(2-methylpropyl)-1H-pyrrole
    • 21407-84-1
    • 2,5-dimethyl-1-(2-methylpropyl)pyrrole
    • MFCD12187091
    • AKOS008965393
    • AB93061
    • F8889-4135
    • InChI=1/C10H17N/c1-8(2)7-11-9(3)5-6-10(11)4/h5-6,8H,7H2,1-4H
    • 21407-84-1

  • Applications

    2,5-dimethyl-1-(2-methylpropyl)-1H-pyrrole (CAS 21407-84-1) is a substituted pyrrole typically encountered as a specialty fragrance ingredient and odorant, where it may be used in perfumery and cosmetic formulations or evaluated as a potential aroma component and fixative; it can also serve as an organic synthesis intermediate for the production of aroma-related or other specialty chemicals. It is sometimes considered for limited flavor applications, and may be incorporated into household products as a scent additive. In addition, it can appear in industrial manufacturing as an intermediate for dyes, polymers or advanced materials, and may function as an odorant modifier in coatings or inks. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 282.15
    methanol 259.07
    isopropanol 331.98
    water 2.08
    ethyl acetate 533.7
    n-propanol 355.84
    acetone 604.69
    n-butanol 393.12
    acetonitrile 302.18
    DMF 637.4
    toluene 602.15
    isobutanol 384.61
    1,4-dioxane 965.37
    methyl acetate 580.84
    THF 1436.62
    2-butanone 629.77
    n-pentanol 330.79
    sec-butanol 414.39
    n-hexane 499.92
    ethylene glycol 108.57
    NMP 897.26
    cyclohexane 516.5
    DMSO 483.65
    n-butyl acetate 698.17
    n-octanol 489.82
    chloroform 2330.81
    n-propyl acetate 385.83
    acetic acid 222.64
    dichloromethane 1658.63
    cyclohexanone 1071.66
    propylene glycol 192.66
    isopropyl acetate 465.09
    DMAc 808.48
    2-ethoxyethanol 340.63
    isopentanol 455.12
    n-heptane 378.95
    ethyl formate 300.86
    1,2-dichloroethane 926.44
    n-hexanol 673.71
    2-methoxyethanol 437.37
    isobutyl acetate 409.81
    tetrachloromethane 646.55
    n-pentyl acetate 489.95
    transcutol 841.57
    n-heptanol 380.05
    ethylbenzene 419.85
    MIBK 500.52
    2-propoxyethanol 678.02
    tert-butanol 518.11
    MTBE 910.26
    2-butoxyethanol 425.96
    propionic acid 317.27
    o-xylene 484.1
    formic acid 61.6
    diethyl ether 652.93
    m-xylene 484.4
    p-xylene 598.96
    chlorobenzene 733.01
    dimethyl carbonate 264.87
    n-octane 193.45
    formamide 75.76
    cyclopentanone 1146.95
    2-pentanone 543.25
    anisole 548.78
    cyclopentyl methyl ether 972.93
    gamma-butyrolactone 1030.77
    1-methoxy-2-propanol 461.37
    pyridine 671.22
    3-pentanone 560.88
    furfural 839.36
    n-dodecane 151.15
    diethylene glycol 386.04
    diisopropyl ether 409.18
    tert-amyl alcohol 585.48
    acetylacetone 635.28
    n-hexadecane 171.91
    acetophenone 482.19
    methyl propionate 496.12
    isopentyl acetate 727.96
    trichloroethylene 1637.2
    n-nonanol 419.6
    cyclohexanol 593.73
    benzyl alcohol 363.03
    2-ethylhexanol 571.15
    isooctanol 352.83
    dipropyl ether 661.06
    1,2-dichlorobenzene 735.81
    ethyl lactate 234.41
    propylene carbonate 725.22
    n-methylformamide 227.58
    2-pentanol 385.91
    n-pentane 315.02
    1-propoxy-2-propanol 609.45
    1-methoxy-2-propyl acetate 657.36
    2-(2-methoxypropoxy) propanol 463.58
    mesitylene 375.77
    ε-caprolactone 852.92
    p-cymene 391.18
    epichlorohydrin 1096.16
    1,1,1-trichloroethane 1416.29
    2-aminoethanol 172.56
    morpholine-4-carbaldehyde 781.42
    sulfolane 1186.28
    2,2,4-trimethylpentane 251.51
    2-methyltetrahydrofuran 1211.73
    n-hexyl acetate 770.95
    isooctane 185.65
    2-(2-butoxyethoxy)ethanol 492.09
    sec-butyl acetate 380.44
    tert-butyl acetate 582.72
    decalin 308.88
    glycerin 231.38
    diglyme 796.76
    acrylic acid 265.71
    isopropyl myristate 387.21
    n-butyric acid 421.51
    acetyl acetate 418.13
    di(2-ethylhexyl) phthalate 319.47
    ethyl propionate 392.33
    nitromethane 373.29
    1,2-diethoxyethane 589.76
    benzonitrile 529.12
    trioctyl phosphate 261.82
    1-bromopropane 845.17
    gamma-valerolactone 1007.5
    n-decanol 335.36
    triethyl phosphate 292.63
    4-methyl-2-pentanol 329.52
    propionitrile 399.05
    vinylene carbonate 603.19
    1,1,2-trichlorotrifluoroethane 691.93
    DMS 572.29
    cumene 372.35
    2-octanol 365.88
    2-hexanone 508.38
    octyl acetate 454.69
    limonene 582.9
    1,2-dimethoxyethane 731.93
    ethyl orthosilicate 299.31
    tributyl phosphate 311.03
    diacetone alcohol 514.14
    N,N-dimethylaniline 478.97
    acrylonitrile 376.91
    aniline 449.27
    1,3-propanediol 231.65
    bromobenzene 941.2
    dibromomethane 1293.86
    1,1,2,2-tetrachloroethane 1550.89
    2-methyl-cyclohexyl acetate 522.08
    tetrabutyl urea 379.54
    diisobutyl methanol 345.45
    2-phenylethanol 502.03
    styrene 445.44
    dioctyl adipate 425.61
    dimethyl sulfate 424.16
    ethyl butyrate 454.04
    methyl lactate 282.83
    butyl lactate 376.38
    diethyl carbonate 326.48
    propanediol butyl ether 407.81
    triethyl orthoformate 384.15
    p-tert-butyltoluene 399.09
    methyl 4-tert-butylbenzoate 527.01
    morpholine 806.81
    tert-butylamine 468.35
    n-dodecanol 279.99
    dimethoxymethane 518.01
    ethylene carbonate 526.51
    cyrene 434.01
    2-ethoxyethyl acetate 506.45
    2-ethylhexyl acetate 672.71
    1,2,4-trichlorobenzene 879.81
    4-methylpyridine 817.52
    dibutyl ether 651.93
    2,6-dimethyl-4-heptanol 345.45
    DEF 590.8
    dimethyl isosorbide 804.37
    tetrachloroethylene 1018.42
    eugenol 412.89
    triacetin 572.74
    span 80 483.89
    1,4-butanediol 157.18
    1,1-dichloroethane 1146.52
    2-methyl-1-pentanol 406.99
    methyl formate 246.39
    2-methyl-1-butanol 468.09
    n-decane 236.21
    butyronitrile 430.04
    3,7-dimethyl-1-octanol 496.85
    1-chlorooctane 557.41
    1-chlorotetradecane 261.83
    n-nonane 268.27
    undecane 180.82
    tert-butylcyclohexane 337.19
    cyclooctane 280.88
    cyclopentanol 596.51
    tetrahydropyran 1009.44
    tert-amyl methyl ether 785.59
    2,5,8-trioxanonane 598.8
    1-hexene 682.49
    2-isopropoxyethanol 343.94
    2,2,2-trifluoroethanol 149.81
    methyl butyrate 474.15

    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