Thiophene, 2,5-bis(2-methylpropyl)-

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  • Identifiers

    CAS number
    54845-33-9

    Molecular formula
    C12H20S

    SMILES
    CC(C)CC1=CC=C(S1)CC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 64.28%
    Green 61.17%
    Tropical 46.41%
    Sulfurous 44.9%
    Vegetable 40.73%
    Burnt 40.13%
    Roasted 40.08%
    Earthy 35.29%
    Meaty 34.13%
    Savory 29.75%

     

    Flavor
    Green 57.08%
    Earthy 33.59%
    Roasted 29.5%
    Herbal 28.56%
    Metallic 27.83%
    Vegetable 27.56%
    Burnt 25.47%
    Meaty 24.61%
    Pepper 24.46%
    Tomato leaf 23.97%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    8.26 (weak base)

    Molecular weight
    196.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    231°C

    Flash point

    • 70.92 ˚C est.

  • Synonyms

    • 2,5-Bisisobutylthiophene
    • 54845-33-9
    • Thiophene, 2,5-bis(2-methylpropyl)-
    • 2,5-Diisobutylthiophene #
    • SCHEMBL10024837
    • DUKLFSDDEVHMJB-UHFFFAOYSA-N
    • 2,5-di-(2-methylpropyl)-thiophene
    • DB-313130
    • 54845-33-9

  • Applications

    Thiophene, 2,5-bis(2-methylpropyl)- (CAS 54845-33-9) is mainly used as a chemical intermediate and monomer building block for conjugated polymers in organic electronics. Its bulky diisobutyl substituents enhance solubility and processability, supporting applications in polythiophene-based materials for electronic devices such as conductive polymers, OLEDs, and organic photovoltaics. It is also employed as a precursor for coatings and conductive inks based on polythiophene derivatives and as a feedstock in the industrial synthesis of specialty polymers and fine chemicals. In research and development, it serves to explore thiophene-based material systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 316.8
    methanol 162.38
    isopropanol 381.27
    water 0.09
    ethyl acetate 918.4
    n-propanol 390.84
    acetone 1150.72
    n-butanol 538.67
    acetonitrile 340.97
    DMF 1012.39
    toluene 1331.37
    isobutanol 446.08
    1,4-dioxane 1679.97
    methyl acetate 713.53
    THF 3616.18
    2-butanone 1007.69
    n-pentanol 433.71
    sec-butanol 489.27
    n-hexane 930.5
    ethylene glycol 48.26
    NMP 1716.04
    cyclohexane 1644.95
    DMSO 710.71
    n-butyl acetate 1631.84
    n-octanol 737.67
    chloroform 2397.38
    n-propyl acetate 679.25
    acetic acid 304.45
    dichloromethane 1669.74
    cyclohexanone 2477.14
    propylene glycol 142.99
    isopropyl acetate 863.99
    DMAc 985.3
    2-ethoxyethanol 350.49
    isopentanol 638.56
    n-heptane 1224.6
    ethyl formate 411.71
    1,2-dichloroethane 1294.29
    n-hexanol 1298.16
    2-methoxyethanol 456.13
    isobutyl acetate 739.57
    tetrachloromethane 583.63
    n-pentyl acetate 871.81
    transcutol 1217.44
    n-heptanol 619.11
    ethylbenzene 709.55
    MIBK 1035.73
    2-propoxyethanol 1020.99
    tert-butanol 731.04
    MTBE 1314.11
    2-butoxyethanol 580.57
    propionic acid 338.51
    o-xylene 838.96
    formic acid 34.68
    diethyl ether 1140.94
    m-xylene 1027.79
    p-xylene 910.66
    chlorobenzene 1241.22
    dimethyl carbonate 364.34
    n-octane 426.42
    formamide 57.27
    cyclopentanone 2665.42
    2-pentanone 1240.09
    anisole 847.34
    cyclopentyl methyl ether 2386.32
    gamma-butyrolactone 1790.16
    1-methoxy-2-propanol 572.69
    pyridine 1236.96
    3-pentanone 997.31
    furfural 1190.41
    n-dodecane 285.72
    diethylene glycol 396.84
    diisopropyl ether 812.35
    tert-amyl alcohol 697.21
    acetylacetone 1212.87
    n-hexadecane 341.18
    acetophenone 727.46
    methyl propionate 732.47
    isopentyl acetate 1614.38
    trichloroethylene 2188.05
    n-nonanol 670.25
    cyclohexanol 1165.81
    benzyl alcohol 504.91
    2-ethylhexanol 1193.56
    isooctanol 561.18
    dipropyl ether 1718.25
    1,2-dichlorobenzene 988.66
    ethyl lactate 316.97
    propylene carbonate 1307.86
    n-methylformamide 256.05
    2-pentanol 589.52
    n-pentane 653.68
    1-propoxy-2-propanol 1125.92
    1-methoxy-2-propyl acetate 1280.81
    2-(2-methoxypropoxy) propanol 614.31
    mesitylene 801.44
    ε-caprolactone 1707.89
    p-cymene 746.64
    epichlorohydrin 1825.07
    1,1,1-trichloroethane 1853.86
    2-aminoethanol 119.1
    morpholine-4-carbaldehyde 1277.27
    sulfolane 2144.17
    2,2,4-trimethylpentane 356.19
    2-methyltetrahydrofuran 2728.14
    n-hexyl acetate 1384.66
    isooctane 356.54
    2-(2-butoxyethoxy)ethanol 766.52
    sec-butyl acetate 677.06
    tert-butyl acetate 1216.91
    decalin 648.07
    glycerin 145.22
    diglyme 1322.88
    acrylic acid 252.91
    isopropyl myristate 763.45
    n-butyric acid 660.21
    acetyl acetate 632.13
    di(2-ethylhexyl) phthalate 483.15
    ethyl propionate 651.07
    nitromethane 482.71
    1,2-diethoxyethane 1035.69
    benzonitrile 759.72
    trioctyl phosphate 441.85
    1-bromopropane 1331.93
    gamma-valerolactone 1949.14
    n-decanol 537.57
    triethyl phosphate 504.71
    4-methyl-2-pentanol 497.82
    propionitrile 440.3
    vinylene carbonate 835.58
    1,1,2-trichlorotrifluoroethane 896.3
    DMS 742.84
    cumene 536.6
    2-octanol 554.42
    2-hexanone 913.05
    octyl acetate 865.6
    limonene 1406.34
    1,2-dimethoxyethane 994.12
    ethyl orthosilicate 533.76
    tributyl phosphate 521.22
    diacetone alcohol 914.01
    N,N-dimethylaniline 662.68
    acrylonitrile 368.81
    aniline 722.22
    1,3-propanediol 211.64
    bromobenzene 1525.19
    dibromomethane 1501.96
    1,1,2,2-tetrachloroethane 2074.13
    2-methyl-cyclohexyl acetate 1113.67
    tetrabutyl urea 674.36
    diisobutyl methanol 756.68
    2-phenylethanol 790.29
    styrene 763.37
    dioctyl adipate 796.85
    dimethyl sulfate 527.6
    ethyl butyrate 1024.52
    methyl lactate 323.55
    butyl lactate 562.13
    diethyl carbonate 609.02
    propanediol butyl ether 533.35
    triethyl orthoformate 814.13
    p-tert-butyltoluene 786.42
    methyl 4-tert-butylbenzoate 752.83
    morpholine 1557.28
    tert-butylamine 625.69
    n-dodecanol 453.58
    dimethoxymethane 868.45
    ethylene carbonate 791.24
    cyrene 682.44
    2-ethoxyethyl acetate 807.97
    2-ethylhexyl acetate 1456.43
    1,2,4-trichlorobenzene 1138.83
    4-methylpyridine 1533.41
    dibutyl ether 1376.83
    2,6-dimethyl-4-heptanol 756.68
    DEF 1025.42
    dimethyl isosorbide 1363.5
    tetrachloroethylene 1227.06
    eugenol 595.51
    triacetin 862.84
    span 80 778.54
    1,4-butanediol 139.41
    1,1-dichloroethane 1454.21
    2-methyl-1-pentanol 519.08
    methyl formate 278.95
    2-methyl-1-butanol 581.61
    n-decane 468.89
    butyronitrile 663.08
    3,7-dimethyl-1-octanol 798.98
    1-chlorooctane 1061.77
    1-chlorotetradecane 489.63
    n-nonane 529.14
    undecane 349.07
    tert-butylcyclohexane 569.29
    cyclooctane 910.26
    cyclopentanol 1065.58
    tetrahydropyran 2476.45
    tert-amyl methyl ether 1108.59
    2,5,8-trioxanonane 905.01
    1-hexene 1222.08
    2-isopropoxyethanol 405.45
    2,2,2-trifluoroethanol 117.87
    methyl butyrate 824.97

    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