Benzimidazole, 2-butyl-

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  • Identifiers

    CAS number
    5851-44-5

    Molecular formula
    C11H14N2

    SMILES
    CCCCC1=NC2=CC=CC=C2N1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Roasted 46.14%
    Animal 42.98%
    Earthy 37.37%
    Burnt 36.19%
    Fruity 34.49%
    Nutty 32.24%
    Musty 29.4%
    Meaty 26.27%
    Green 23.21%
    Fatty 23.0%

     

    Flavor
    Green 51.03%
    Herbal 39.37%
    Earthy 38.25%
    Pepper 37.54%
    Roasted 30.59%
    Musty 29.52%
    Bitter 29.29%
    Vegetable 25.08%
    Nutty 24.95%
    Fatty 24.17%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    6.66 (neutral)

    Molecular weight
    174.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    325°C

    Melting point expt.

    • 153 - 154 °C

    Flash point

    • 163.58 ˚C est.

    Solubility expt.

    • >26.1 [ug/mL] (The mean of the results at pH 7.4)

  • Synonyms

    • 2-Butyl-1H-benzimidazole
    • 5851-44-5
    • 2-Butylbenzimidazole
    • 1H-Benzimidazole, 2-butyl-
    • 2-butyl-1H-1,3-benzodiazole
    • BENZIMIDAZOLE, 2-BUTYL-
    • BRN 0125144
    • T9047MOT1H
    • DTXSID60207230
    • 5-23-07-00016 (Beilstein Handbook Reference)
    • RefChem:565118
    • DTXCID60129721
    • 996-574-3
    • 2-butyl-benzimidazol
    • 2-Butyl-1H-benzoimidazole
    • 2-butyl-1H-benzo[d]imidazole
    • 2-Butyl-benzimidazole
    • MFCD00714456
    • CHEMBL172172
    • 2-butyl-1H-benzimidazol
    • UNII-T9047MOT1H
    • 2-(But-1-yl)-1H-benzimidazole
    • butyl benzimidazole
    • 2-n-butylbenzimidazole
    • 2-n-butyl-benzimidazole
    • 2-n-Butyl benzimidazole
    • 2-butyl -1H-benzimidazol
    • 2-Butyl-1H-benzimidazole #
    • MLS001005082
    • SCHEMBL293269
    • SCHEMBL379648
    • F0853-0108
    • IFLab1_003920
    • SCHEMBL5601168
    • SCHEMBL7408425
    • 2-butyl-1H-1,3-benzimidazole
    • CHEBI:188975
    • HMS1423C04
    • HMS2709E16
    • ALBB-017851
    • BDBM50404919
    • SBB083973
    • STK825762
    • AKOS000115855
    • AS-8375
    • EBC-612685
    • NCGC00246042-01
    • SMR000377905
    • DB-313855
    • CS-0219049
    • ST50069112
    • EN300-02920
    • AB00600449-07
    • F344390
    • Q27289824
    • Z55692901
    • 5851-44-5

  • Applications

    Chemical name: Benzimidazole, 2-butyl- (CAS 5851-44-5) is primarily used as an organic synthesis intermediate, providing a building block for pharmaceutical and agrochemical precursors. It also serves as a starting point in the synthesis of dyes and pigments. Within medicinal chemistry, the benzimidazole core offers a scaffold for exploring biological activity, and the 2-butyl substitution can influence physicochemical properties of related compounds. Additionally, the compound can function as a ligand or precursor in metal-catalyzed reactions relevant to fine chemical synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 270.16
    methanol 330.7
    isopropanol 185.38
    water 0.04
    ethyl acetate 226.25
    n-propanol 224.81
    acetone 544.83
    n-butanol 235.42
    acetonitrile 85.81
    DMF 1140.62
    toluene 38.23
    isobutanol 188.66
    1,4-dioxane 391.1
    methyl acetate 234.69
    THF 827.32
    2-butanone 347.08
    n-pentanol 207.93
    sec-butanol 187.48
    n-hexane 16.88
    ethylene glycol 51.18
    NMP 335.5
    cyclohexane 11.78
    DMSO 499.42
    n-butyl acetate 232.54
    n-octanol 72.25
    chloroform 280.24
    n-propyl acetate 157.6
    acetic acid 163.19
    dichloromethane 268.7
    cyclohexanone 328.65
    propylene glycol 94.44
    isopropyl acetate 154.08
    DMAc 643.71
    2-ethoxyethanol 283.7
    isopentanol 215.42
    n-heptane 8.19
    ethyl formate 131.72
    1,2-dichloroethane 211.44
    n-hexanol 209.78
    2-methoxyethanol 482.13
    isobutyl acetate 160.07
    tetrachloromethane 21.85
    n-pentyl acetate 133.4
    transcutol 750.87
    n-heptanol 76.42
    ethylbenzene 35.77
    MIBK 171.49
    2-propoxyethanol 356.11
    tert-butanol 177.28
    MTBE 208.77
    2-butoxyethanol 160.57
    propionic acid 127.82
    o-xylene 24.87
    formic acid 52.61
    diethyl ether 210.58
    m-xylene 29.45
    p-xylene 58.41
    chlorobenzene 92.78
    dimethyl carbonate 126.12
    n-octane 5.35
    formamide 82.39
    cyclopentanone 503.84
    2-pentanone 294.35
    anisole 128.7
    cyclopentyl methyl ether 198.52
    gamma-butyrolactone 407.47
    1-methoxy-2-propanol 356.91
    pyridine 261.89
    3-pentanone 196.51
    furfural 291.52
    n-dodecane 5.93
    diethylene glycol 242.45
    diisopropyl ether 50.41
    tert-amyl alcohol 155.7
    acetylacetone 304.24
    n-hexadecane 6.67
    acetophenone 118.1
    methyl propionate 238.31
    isopentyl acetate 240.46
    trichloroethylene 372.15
    n-nonanol 68.58
    cyclohexanol 114.84
    benzyl alcohol 121.02
    2-ethylhexanol 108.99
    isooctanol 65.56
    dipropyl ether 114.18
    1,2-dichlorobenzene 83.89
    ethyl lactate 86.42
    propylene carbonate 227.25
    n-methylformamide 225.43
    2-pentanol 143.05
    n-pentane 10.0
    1-propoxy-2-propanol 232.83
    1-methoxy-2-propyl acetate 211.69
    2-(2-methoxypropoxy) propanol 156.55
    mesitylene 20.56
    ε-caprolactone 239.38
    p-cymene 28.62
    epichlorohydrin 446.27
    1,1,1-trichloroethane 111.68
    2-aminoethanol 120.12
    morpholine-4-carbaldehyde 382.1
    sulfolane 369.54
    2,2,4-trimethylpentane 8.76
    2-methyltetrahydrofuran 361.4
    n-hexyl acetate 173.3
    isooctane 6.22
    2-(2-butoxyethoxy)ethanol 238.53
    sec-butyl acetate 119.57
    tert-butyl acetate 148.78
    decalin 11.4
    glycerin 124.05
    diglyme 375.69
    acrylic acid 104.75
    isopropyl myristate 68.52
    n-butyric acid 234.96
    acetyl acetate 119.15
    di(2-ethylhexyl) phthalate 71.65
    ethyl propionate 134.54
    nitromethane 262.17
    1,2-diethoxyethane 280.93
    benzonitrile 112.42
    trioctyl phosphate 51.31
    1-bromopropane 117.2
    gamma-valerolactone 509.44
    n-decanol 54.29
    triethyl phosphate 61.74
    4-methyl-2-pentanol 91.31
    propionitrile 109.68
    vinylene carbonate 185.69
    1,1,2-trichlorotrifluoroethane 220.31
    DMS 156.86
    cumene 33.34
    2-octanol 52.91
    2-hexanone 209.77
    octyl acetate 89.21
    limonene 42.08
    1,2-dimethoxyethane 533.93
    ethyl orthosilicate 64.48
    tributyl phosphate 75.22
    diacetone alcohol 180.03
    N,N-dimethylaniline 83.9
    acrylonitrile 132.87
    aniline 94.56
    1,3-propanediol 197.3
    bromobenzene 86.44
    dibromomethane 157.38
    1,1,2,2-tetrachloroethane 279.49
    2-methyl-cyclohexyl acetate 108.46
    tetrabutyl urea 97.16
    diisobutyl methanol 54.16
    2-phenylethanol 128.5
    styrene 53.66
    dioctyl adipate 94.87
    dimethyl sulfate 144.06
    ethyl butyrate 122.93
    methyl lactate 115.58
    butyl lactate 111.15
    diethyl carbonate 88.99
    propanediol butyl ether 163.71
    triethyl orthoformate 92.3
    p-tert-butyltoluene 27.52
    methyl 4-tert-butylbenzoate 94.02
    morpholine 458.34
    tert-butylamine 97.51
    n-dodecanol 44.56
    dimethoxymethane 514.63
    ethylene carbonate 159.61
    cyrene 123.5
    2-ethoxyethyl acetate 190.92
    2-ethylhexyl acetate 173.39
    1,2,4-trichlorobenzene 96.05
    4-methylpyridine 219.43
    dibutyl ether 116.63
    2,6-dimethyl-4-heptanol 54.16
    DEF 310.92
    dimethyl isosorbide 217.44
    tetrachloroethylene 167.99
    eugenol 117.97
    triacetin 126.74
    span 80 132.03
    1,4-butanediol 94.37
    1,1-dichloroethane 156.7
    2-methyl-1-pentanol 191.66
    methyl formate 179.02
    2-methyl-1-butanol 196.67
    n-decane 8.57
    butyronitrile 149.46
    3,7-dimethyl-1-octanol 85.05
    1-chlorooctane 41.33
    1-chlorotetradecane 19.74
    n-nonane 7.44
    undecane 6.87
    tert-butylcyclohexane 11.52
    cyclooctane 3.9
    cyclopentanol 147.68
    tetrahydropyran 349.18
    tert-amyl methyl ether 135.76
    2,5,8-trioxanonane 261.85
    1-hexene 88.5
    2-isopropoxyethanol 209.57
    2,2,2-trifluoroethanol 49.7
    methyl butyrate 204.53

    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