2,4-Di-tert-butylthiophene

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  • Identifiers

    CAS number
    33369-81-2

    Molecular formula
    C12H20S

    SMILES
    CC(C)(C)C1=CC(=CS1)C(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Green 62.95%
    Sulfurous 43.16%
    Earthy 42.07%
    Woody 41.49%
    Vegetable 33.87%
    Burnt 33.14%
    Tropical 32.75%
    Roasted 30.84%
    Mint 29.97%
    Meaty 29.96%

     

    Flavor
    Green 36.37%
    Earthy 29.47%
    Camphor 28.93%
    Musty 28.09%
    Green pepper 21.54%
    Blackberry 21.41%
    Pungent 21.2%
    Burnt 20.5%
    Tomato leaf 20.44%
    Syrup 20.32%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    7.81 (neutral)

    Molecular weight
    196.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    222°C

    Flash point

    • 71.5 ˚C est.

  • Synonyms

    • 2,4-Di-tert-butylthiophene
    • 2,4-ditert-butylthiophene
    • 33369-81-2
    • Thiophene, 2,4-di-tert-butyl-
    • Thiophene, 2,4-bis(1,1-dimethylethyl)-
    • 2,4-di-t-butylthiophene
    • 2,4-ditert-butyl-thiophene
    • SCHEMBL50658
    • DTXSID70345192
    • UAEOZSDBIPKLPV-UHFFFAOYSA-N
    • AKOS006318783
    • 33369-81-2

  • Applications

    2,4-Di-tert-butylthiophene (CAS 33369-81-2) is primarily used as a building block and intermediate in the synthesis of substituted thiophene-containing polymers and small-molecule semiconductors for organic electronics (such as OFETs, OPVs, and OLEDs), with the bulky tert-butyl groups at positions 2 and 4 improving solubility and processability. It is also employed as a precursor in the preparation of specialty polymers for coatings and inks, enabling tuning of film-forming properties and formulation stability. In materials science, it is considered a platform for designing conjugated molecular architectures and thiophene-based sensors. Its bulky, rigid framework supports diversification of thiophene-based designs in industrial polymer manufacturing, though its use is subject to regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 40.84
    methanol 23.7
    isopropanol 44.23
    water 0.07
    ethyl acetate 137.0
    n-propanol 49.45
    acetone 135.7
    n-butanol 62.89
    acetonitrile 54.79
    DMF 178.41
    toluene 220.06
    isobutanol 49.91
    1,4-dioxane 273.7
    methyl acetate 121.04
    THF 597.96
    2-butanone 151.18
    n-pentanol 64.22
    sec-butanol 59.53
    n-hexane 80.35
    ethylene glycol 5.15
    NMP 410.98
    cyclohexane 126.93
    DMSO 83.8
    n-butyl acetate 255.49
    n-octanol 122.4
    chloroform 361.79
    n-propyl acetate 139.51
    acetic acid 43.45
    dichloromethane 233.59
    cyclohexanone 384.56
    propylene glycol 15.49
    isopropyl acetate 135.22
    DMAc 229.95
    2-ethoxyethanol 61.14
    isopentanol 68.76
    n-heptane 133.84
    ethyl formate 69.94
    1,2-dichloroethane 152.75
    n-hexanol 163.9
    2-methoxyethanol 68.86
    isobutyl acetate 152.07
    tetrachloromethane 77.23
    n-pentyl acetate 160.22
    transcutol 195.94
    n-heptanol 104.22
    ethylbenzene 157.8
    MIBK 144.84
    2-propoxyethanol 170.24
    tert-butanol 81.09
    MTBE 149.13
    2-butoxyethanol 112.89
    propionic acid 48.23
    o-xylene 160.86
    formic acid 5.86
    diethyl ether 130.63
    m-xylene 181.01
    p-xylene 219.48
    chlorobenzene 240.0
    dimethyl carbonate 66.25
    n-octane 52.67
    formamide 12.64
    cyclopentanone 439.78
    2-pentanone 156.74
    anisole 231.36
    cyclopentyl methyl ether 336.46
    gamma-butyrolactone 339.43
    1-methoxy-2-propanol 89.81
    pyridine 257.96
    3-pentanone 146.16
    furfural 255.73
    n-dodecane 41.82
    diethylene glycol 59.08
    diisopropyl ether 97.62
    tert-amyl alcohol 89.79
    acetylacetone 186.28
    n-hexadecane 48.55
    acetophenone 230.3
    methyl propionate 124.26
    isopentyl acetate 278.23
    trichloroethylene 306.85
    n-nonanol 123.38
    cyclohexanol 122.66
    benzyl alcohol 122.93
    2-ethylhexanol 177.43
    isooctanol 98.01
    dipropyl ether 241.46
    1,2-dichlorobenzene 226.04
    ethyl lactate 65.87
    propylene carbonate 269.62
    n-methylformamide 45.3
    2-pentanol 64.11
    n-pentane 56.7
    1-propoxy-2-propanol 188.76
    1-methoxy-2-propyl acetate 240.17
    2-(2-methoxypropoxy) propanol 155.04
    mesitylene 139.92
    ε-caprolactone 314.57
    p-cymene 178.63
    epichlorohydrin 301.06
    1,1,1-trichloroethane 244.94
    2-aminoethanol 16.04
    morpholine-4-carbaldehyde 310.46
    sulfolane 382.45
    2,2,4-trimethylpentane 41.9
    2-methyltetrahydrofuran 411.82
    n-hexyl acetate 245.68
    isooctane 39.43
    2-(2-butoxyethoxy)ethanol 155.81
    sec-butyl acetate 136.71
    tert-butyl acetate 190.98
    decalin 90.54
    glycerin 17.98
    diglyme 248.8
    acrylic acid 39.16
    isopropyl myristate 160.98
    n-butyric acid 91.22
    acetyl acetate 110.07
    di(2-ethylhexyl) phthalate 126.18
    ethyl propionate 132.91
    nitromethane 77.64
    1,2-diethoxyethane 170.77
    benzonitrile 184.48
    trioctyl phosphate 104.15
    1-bromopropane 159.43
    gamma-valerolactone 408.16
    n-decanol 101.53
    triethyl phosphate 130.66
    4-methyl-2-pentanol 62.36
    propionitrile 70.71
    vinylene carbonate 201.78
    1,1,2-trichlorotrifluoroethane 160.51
    DMS 160.88
    cumene 126.46
    2-octanol 89.07
    2-hexanone 166.3
    octyl acetate 180.95
    limonene 244.97
    1,2-dimethoxyethane 177.64
    ethyl orthosilicate 131.96
    tributyl phosphate 113.75
    diacetone alcohol 147.87
    N,N-dimethylaniline 199.16
    acrylonitrile 67.21
    aniline 144.18
    1,3-propanediol 27.0
    bromobenzene 294.95
    dibromomethane 204.78
    1,1,2,2-tetrachloroethane 290.12
    2-methyl-cyclohexyl acetate 276.42
    tetrabutyl urea 159.09
    diisobutyl methanol 116.95
    2-phenylethanol 198.94
    styrene 173.82
    dioctyl adipate 182.99
    dimethyl sulfate 95.32
    ethyl butyrate 213.78
    methyl lactate 58.43
    butyl lactate 118.1
    diethyl carbonate 143.96
    propanediol butyl ether 92.81
    triethyl orthoformate 189.21
    p-tert-butyltoluene 187.46
    methyl 4-tert-butylbenzoate 217.7
    morpholine 271.0
    tert-butylamine 75.46
    n-dodecanol 85.6
    dimethoxymethane 141.79
    ethylene carbonate 166.02
    cyrene 204.0
    2-ethoxyethyl acetate 155.94
    2-ethylhexyl acetate 275.47
    1,2,4-trichlorobenzene 272.85
    4-methylpyridine 315.94
    dibutyl ether 189.19
    2,6-dimethyl-4-heptanol 116.95
    DEF 176.55
    dimethyl isosorbide 388.35
    tetrachloroethylene 151.27
    eugenol 170.75
    triacetin 193.13
    span 80 186.6
    1,4-butanediol 17.17
    1,1-dichloroethane 182.64
    2-methyl-1-pentanol 78.85
    methyl formate 43.79
    2-methyl-1-butanol 66.41
    n-decane 67.32
    butyronitrile 97.64
    3,7-dimethyl-1-octanol 138.47
    1-chlorooctane 149.11
    1-chlorotetradecane 81.97
    n-nonane 66.47
    undecane 51.65
    tert-butylcyclohexane 86.15
    cyclooctane 74.66
    cyclopentanol 132.62
    tetrahydropyran 331.34
    tert-amyl methyl ether 149.76
    2,5,8-trioxanonane 208.44
    1-hexene 136.11
    2-isopropoxyethanol 70.88
    2,2,2-trifluoroethanol 20.12
    methyl butyrate 161.95

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
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Rinse-off products applied to the hair with some hand contact
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Category 2
Products applied to the axillae
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Leave-on products applied to the hair with some hand contact
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Category 3
Products applied to the face/body using fingertips
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Products with significant anogenital exposure
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Category 4
Products related to fine fragrance
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Products with body and hand exposure, primarily rinse off
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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
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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
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