1H-Benzimidazole, 2-(3-methylbutyl)-

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  • Identifiers

    CAS number
    946-18-9

    Molecular formula
    C12H16N2

    SMILES
    CC(C)CCC1=NC2=CC=CC=C2N1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 52.91%
    Animal 41.19%
    Earthy 38.43%
    Green 38.28%
    Burnt 31.96%
    Roasted 29.7%
    Nutty 26.19%
    Leathery 25.38%
    Musty 23.72%
    Woody 23.56%

     

    Flavor
    Green 46.71%
    Herbal 44.08%
    Pepper 34.67%
    Bitter 30.41%
    Earthy 28.35%
    Musty 24.51%
    Pea 24.18%
    Earth 23.91%
    Syrup 22.7%
    Green pepper 22.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.21 (neutral)

    Molecular weight
    188.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    338°C

    Flash point

    • 166.43 ˚C est.

  • Synonyms

    • 2-(3-Methylbutyl)-1H-benzimidazole
    • 1H-Benzimidazole, 2-(3-methylbutyl)-
    • UNII-T7353ON35U
    • T7353ON35U
    • DTXSID90241546
    • RefChem:79674
    • DTXCID20164037
    • 946-18-9
    • 2-isopentyl-1H-benzo[d]imidazole
    • SCHEMBL4117396
    • 2-(3-Methylbutyl)-1H-1,3-benzimidazole
    • Q27289748
    • 946-18-9

  • Applications

    1H-Benzimidazole, 2-(3-methylbutyl)- (CAS 946-18-9) is a versatile intermediate and functional ingredient evaluated across several industries. In perfumery and cosmetics, it may act as a fragrance component or fixative and serve as a precursor to more complex benzimidazole derivatives. In household products and cleaners, it can function as an odorant supplement or formulation aid. In industrial manufacturing and coatings, it is studied as an intermediate for the synthesis of heterocyclic compounds and as a processing aid or stabilizer in polymer systems. In pharmaceuticals, it can serve as an intermediate in the synthesis of benzimidazole-based compounds. Additionally, potential uses include applications in polymers and specialty materials, subject to formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 181.78
    methanol 182.07
    isopropanol 121.31
    water 0.05
    ethyl acetate 169.89
    n-propanol 165.76
    acetone 299.22
    n-butanol 163.25
    acetonitrile 52.4
    DMF 635.1
    toluene 27.12
    isobutanol 141.55
    1,4-dioxane 248.3
    methyl acetate 181.81
    THF 568.97
    2-butanone 282.25
    n-pentanol 151.75
    sec-butanol 135.61
    n-hexane 11.75
    ethylene glycol 38.47
    NMP 211.04
    cyclohexane 6.95
    DMSO 237.14
    n-butyl acetate 196.27
    n-octanol 55.08
    chloroform 165.39
    n-propyl acetate 123.52
    acetic acid 92.81
    dichloromethane 130.73
    cyclohexanone 225.19
    propylene glycol 74.67
    isopropyl acetate 120.24
    DMAc 499.16
    2-ethoxyethanol 225.22
    isopentanol 159.22
    n-heptane 5.63
    ethyl formate 94.07
    1,2-dichloroethane 119.71
    n-hexanol 181.84
    2-methoxyethanol 333.71
    isobutyl acetate 125.43
    tetrachloromethane 13.88
    n-pentyl acetate 98.82
    transcutol 582.68
    n-heptanol 64.41
    ethylbenzene 27.61
    MIBK 126.89
    2-propoxyethanol 324.24
    tert-butanol 130.23
    MTBE 175.9
    2-butoxyethanol 143.51
    propionic acid 91.24
    o-xylene 19.13
    formic acid 31.62
    diethyl ether 141.51
    m-xylene 22.92
    p-xylene 46.12
    chlorobenzene 59.39
    dimethyl carbonate 82.46
    n-octane 3.81
    formamide 48.32
    cyclopentanone 316.82
    2-pentanone 217.21
    anisole 96.65
    cyclopentyl methyl ether 142.44
    gamma-butyrolactone 243.13
    1-methoxy-2-propanol 270.17
    pyridine 164.06
    3-pentanone 148.82
    furfural 187.01
    n-dodecane 3.8
    diethylene glycol 213.05
    diisopropyl ether 39.17
    tert-amyl alcohol 126.37
    acetylacetone 201.37
    n-hexadecane 4.3
    acetophenone 91.98
    methyl propionate 172.38
    isopentyl acetate 205.2
    trichloroethylene 229.7
    n-nonanol 53.65
    cyclohexanol 78.35
    benzyl alcohol 87.19
    2-ethylhexanol 92.57
    isooctanol 54.29
    dipropyl ether 82.63
    1,2-dichlorobenzene 54.91
    ethyl lactate 72.44
    propylene carbonate 144.78
    n-methylformamide 148.16
    2-pentanol 100.82
    n-pentane 6.56
    1-propoxy-2-propanol 209.63
    1-methoxy-2-propyl acetate 195.08
    2-(2-methoxypropoxy) propanol 139.17
    mesitylene 15.09
    ε-caprolactone 179.61
    p-cymene 22.23
    epichlorohydrin 309.44
    1,1,1-trichloroethane 73.59
    2-aminoethanol 89.95
    morpholine-4-carbaldehyde 287.58
    sulfolane 214.12
    2,2,4-trimethylpentane 6.73
    2-methyltetrahydrofuran 270.88
    n-hexyl acetate 134.41
    isooctane 5.0
    2-(2-butoxyethoxy)ethanol 213.93
    sec-butyl acetate 104.21
    tert-butyl acetate 122.34
    decalin 7.65
    glycerin 97.91
    diglyme 312.04
    acrylic acid 64.88
    isopropyl myristate 51.89
    n-butyric acid 159.83
    acetyl acetate 77.02
    di(2-ethylhexyl) phthalate 53.76
    ethyl propionate 108.11
    nitromethane 142.68
    1,2-diethoxyethane 219.84
    benzonitrile 76.43
    trioctyl phosphate 38.82
    1-bromopropane 73.63
    gamma-valerolactone 372.26
    n-decanol 43.69
    triethyl phosphate 51.37
    4-methyl-2-pentanol 72.23
    propionitrile 77.76
    vinylene carbonate 112.63
    1,1,2-trichlorotrifluoroethane 156.21
    DMS 121.96
    cumene 25.92
    2-octanol 43.32
    2-hexanone 170.44
    octyl acetate 67.97
    limonene 31.09
    1,2-dimethoxyethane 375.93
    ethyl orthosilicate 54.56
    tributyl phosphate 57.01
    diacetone alcohol 150.29
    N,N-dimethylaniline 64.91
    acrylonitrile 87.46
    aniline 61.57
    1,3-propanediol 141.61
    bromobenzene 51.93
    dibromomethane 81.02
    1,1,2,2-tetrachloroethane 185.59
    2-methyl-cyclohexyl acetate 87.11
    tetrabutyl urea 69.91
    diisobutyl methanol 44.1
    2-phenylethanol 105.84
    styrene 36.94
    dioctyl adipate 69.05
    dimethyl sulfate 93.66
    ethyl butyrate 100.69
    methyl lactate 95.21
    butyl lactate 95.46
    diethyl carbonate 68.54
    propanediol butyl ether 138.79
    triethyl orthoformate 77.1
    p-tert-butyltoluene 21.84
    methyl 4-tert-butylbenzoate 70.95
    morpholine 332.09
    tert-butylamine 70.45
    n-dodecanol 34.71
    dimethoxymethane 305.42
    ethylene carbonate 100.9
    cyrene 95.38
    2-ethoxyethyl acetate 158.28
    2-ethylhexyl acetate 148.12
    1,2,4-trichlorobenzene 66.45
    4-methylpyridine 150.56
    dibutyl ether 81.67
    2,6-dimethyl-4-heptanol 44.1
    DEF 215.2
    dimethyl isosorbide 191.62
    tetrachloroethylene 106.98
    eugenol 92.95
    triacetin 99.42
    span 80 109.24
    1,4-butanediol 77.63
    1,1-dichloroethane 101.83
    2-methyl-1-pentanol 144.19
    methyl formate 103.59
    2-methyl-1-butanol 146.73
    n-decane 5.68
    butyronitrile 101.84
    3,7-dimethyl-1-octanol 69.77
    1-chlorooctane 29.38
    1-chlorotetradecane 13.44
    n-nonane 5.02
    undecane 4.51
    tert-butylcyclohexane 8.49
    cyclooctane 2.56
    cyclopentanol 97.06
    tetrahydropyran 236.43
    tert-amyl methyl ether 118.86
    2,5,8-trioxanonane 210.34
    1-hexene 60.51
    2-isopropoxyethanol 178.6
    2,2,2-trifluoroethanol 32.14
    methyl butyrate 157.5

    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