2-Butyl-5-isobutylthiophene

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  • Identifiers

    CAS number
    54845-35-1

    Molecular formula
    C12H20S

    SMILES
    CCCCC1=CC=C(S1)CC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 81.54%
    Sulfurous 56.16%
    Roasted 53.85%
    Tropical 53.5%
    Green 49.51%
    Meaty 44.12%
    Burnt 43.19%
    Savory 35.95%
    Vegetable 35.57%
    Floral 34.39%

     

    Flavor
    Green 62.84%
    Herbal 39.47%
    Earthy 38.35%
    Roasted 33.93%
    Vegetable 31.25%
    Spicy 30.63%
    Fruity 30.38%
    Pepper 30.15%
    Metallic 29.82%
    Meaty 28.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    8.36 (weak base)

    Molecular weight
    196.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    243°C

    Flash point

    • 73.93 ˚C est.

  • Synonyms

    • 2-Butyl-5-isobutylthiophene
    • 54845-35-1
    • Thiophene, 2-butyl-5-(2-methylpropyl)-
    • DTXSID20343880
    • RefChem:258053
    • DTXCID50294957
    • HJCWKWZVISNUOT-UHFFFAOYSA-N
    • 2-butyl-5-(2-methylpropyl)thiophene
    • 2-Butyl-5-isobutylthiophene #
    • DA-19054
    • 2-(1-butyl)-5-(2-methyl-propyl)-thiophene
    • 54845-35-1

  • Applications

    2-Butyl-5-isobutylthiophene (CAS 54845-35-1) is a substituted thiophene primarily used as a synthetic intermediate in thiophene-based materials for the chemical and electronics industries; it serves as a monomer unit or building block for conductive polymers and small-molecule semiconductors used in organic electronics such as OLEDs, OTFTs, and OPVs. It is also considered a precursor for conductive coatings and inks and for specialized polymer chemistries in plastics and composites. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1215.82
    methanol 518.97
    isopropanol 1370.06
    water 0.04
    ethyl acetate 2611.91
    n-propanol 1344.41
    acetone 3561.71
    n-butanol 1782.91
    acetonitrile 1051.22
    DMF 2403.57
    toluene 2634.36
    isobutanol 1348.7
    1,4-dioxane 4276.03
    methyl acetate 1778.32
    THF 7577.18
    2-butanone 2774.2
    n-pentanol 1310.47
    sec-butanol 1429.48
    n-hexane 1498.13
    ethylene glycol 96.27
    NMP 2034.65
    cyclohexane 2515.15
    DMSO 1814.23
    n-butyl acetate 4288.43
    n-octanol 1276.04
    chloroform 4094.48
    n-propyl acetate 1729.85
    acetic acid 613.36
    dichloromethane 3402.14
    cyclohexanone 4945.64
    propylene glycol 293.48
    isopropyl acetate 2164.64
    DMAc 1821.82
    2-ethoxyethanol 1082.16
    isopentanol 1830.0
    n-heptane 1439.38
    ethyl formate 971.21
    1,2-dichloroethane 2962.74
    n-hexanol 3184.62
    2-methoxyethanol 1408.13
    isobutyl acetate 1542.61
    tetrachloromethane 862.53
    n-pentyl acetate 1573.44
    transcutol 3890.3
    n-heptanol 1065.18
    ethylbenzene 1174.2
    MIBK 2170.64
    2-propoxyethanol 2858.44
    tert-butanol 2015.68
    MTBE 3759.36
    2-butoxyethanol 1198.68
    propionic acid 650.06
    o-xylene 1209.78
    formic acid 50.7
    diethyl ether 4021.33
    m-xylene 1686.49
    p-xylene 1461.56
    chlorobenzene 2138.41
    dimethyl carbonate 566.21
    n-octane 468.81
    formamide 108.61
    cyclopentanone 4453.74
    2-pentanone 3476.3
    anisole 1529.56
    cyclopentyl methyl ether 4171.05
    gamma-butyrolactone 2658.41
    1-methoxy-2-propanol 1534.39
    pyridine 3101.46
    3-pentanone 2226.46
    furfural 1800.88
    n-dodecane 290.98
    diethylene glycol 944.83
    diisopropyl ether 1720.35
    tert-amyl alcohol 1733.55
    acetylacetone 2659.22
    n-hexadecane 346.08
    acetophenone 1205.13
    methyl propionate 1707.1
    isopentyl acetate 3546.29
    trichloroethylene 4262.5
    n-nonanol 1083.62
    cyclohexanol 2368.48
    benzyl alcohol 945.35
    2-ethylhexanol 2268.13
    isooctanol 917.34
    dipropyl ether 3748.57
    1,2-dichlorobenzene 1459.29
    ethyl lactate 504.49
    propylene carbonate 1764.61
    n-methylformamide 574.44
    2-pentanol 1579.75
    n-pentane 1086.97
    1-propoxy-2-propanol 2589.57
    1-methoxy-2-propyl acetate 2593.71
    2-(2-methoxypropoxy) propanol 1106.94
    mesitylene 1061.31
    ε-caprolactone 3200.14
    p-cymene 943.82
    epichlorohydrin 3602.45
    1,1,1-trichloroethane 3188.87
    2-aminoethanol 274.0
    morpholine-4-carbaldehyde 2433.49
    sulfolane 2684.59
    2,2,4-trimethylpentane 444.4
    2-methyltetrahydrofuran 5658.58
    n-hexyl acetate 2426.48
    isooctane 476.31
    2-(2-butoxyethoxy)ethanol 1588.89
    sec-butyl acetate 1471.07
    tert-butyl acetate 2497.53
    decalin 757.91
    glycerin 292.17
    diglyme 2834.05
    acrylic acid 414.33
    isopropyl myristate 1028.03
    n-butyric acid 1656.54
    acetyl acetate 1266.76
    di(2-ethylhexyl) phthalate 652.75
    ethyl propionate 1355.27
    nitromethane 1036.7
    1,2-diethoxyethane 2920.47
    benzonitrile 1408.44
    trioctyl phosphate 578.74
    1-bromopropane 3089.18
    gamma-valerolactone 3826.74
    n-decanol 806.75
    triethyl phosphate 684.37
    4-methyl-2-pentanol 1066.44
    propionitrile 1209.52
    vinylene carbonate 1196.47
    1,1,2-trichlorotrifluoroethane 1468.77
    DMS 1133.05
    cumene 752.9
    2-octanol 863.16
    2-hexanone 2369.03
    octyl acetate 1173.37
    limonene 1908.94
    1,2-dimethoxyethane 2991.64
    ethyl orthosilicate 769.46
    tributyl phosphate 712.51
    diacetone alcohol 1757.02
    N,N-dimethylaniline 1010.43
    acrylonitrile 920.35
    aniline 1521.85
    1,3-propanediol 619.55
    bromobenzene 2617.64
    dibromomethane 2993.81
    1,1,2,2-tetrachloroethane 3753.45
    2-methyl-cyclohexyl acetate 1581.01
    tetrabutyl urea 904.97
    diisobutyl methanol 1158.51
    2-phenylethanol 1430.0
    styrene 1467.41
    dioctyl adipate 1113.02
    dimethyl sulfate 688.58
    ethyl butyrate 2140.61
    methyl lactate 505.45
    butyl lactate 908.04
    diethyl carbonate 1032.52
    propanediol butyl ether 1007.3
    triethyl orthoformate 1464.19
    p-tert-butyltoluene 934.12
    methyl 4-tert-butylbenzoate 997.61
    morpholine 4390.58
    tert-butylamine 1642.36
    n-dodecanol 653.41
    dimethoxymethane 2107.36
    ethylene carbonate 1232.79
    cyrene 916.21
    2-ethoxyethyl acetate 1734.14
    2-ethylhexyl acetate 2998.26
    1,2,4-trichlorobenzene 1652.51
    4-methylpyridine 3628.94
    dibutyl ether 2663.55
    2,6-dimethyl-4-heptanol 1158.51
    DEF 2440.01
    dimethyl isosorbide 2012.57
    tetrachloroethylene 2136.64
    eugenol 866.19
    triacetin 1359.54
    span 80 1235.75
    1,4-butanediol 308.66
    1,1-dichloroethane 3072.33
    2-methyl-1-pentanol 1307.23
    methyl formate 504.5
    2-methyl-1-butanol 1585.81
    n-decane 532.52
    butyronitrile 2063.21
    3,7-dimethyl-1-octanol 1298.22
    1-chlorooctane 1406.88
    1-chlorotetradecane 575.07
    n-nonane 621.01
    undecane 370.11
    tert-butylcyclohexane 681.56
    cyclooctane 1001.21
    cyclopentanol 1862.6
    tetrahydropyran 6610.57
    tert-amyl methyl ether 2298.58
    2,5,8-trioxanonane 1759.9
    1-hexene 2805.11
    2-isopropoxyethanol 1082.57
    2,2,2-trifluoroethanol 160.1
    methyl butyrate 1836.52

    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