2-tert-Butylthiophene

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  • Identifiers

    CAS number
    1689-78-7

    Molecular formula
    C8H12S

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

    Safety labels

  • Odor profile

    Fragrance
    Green 66.41%
    Sulfurous 45.95%
    Earthy 40.95%
    Woody 39.72%
    Vegetable 37.55%
    Roasted 35.91%
    Meaty 33.92%
    Burnt 33.89%
    Tropical 31.21%
    Onion 30.11%

     

    Flavor
    Green 65.83%
    Earthy 37.93%
    Vegetable 29.1%
    Nutty 27.13%
    Pungent 22.72%
    Meaty 21.92%
    Herbal 21.57%
    Blackberry 21.53%
    Tomato leaf 21.39%
    Pepper 21.33%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.5 (neutral)

    Molecular weight
    140.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    167°C

    Flash point

    • 40.81 ˚C est.

  • Synonyms

    • 2-tert-Butylthiophene
    • 1689-78-7
    • Thiophene, 2-(1,1-dimethylethyl)-
    • Thiophene, 2-tert-butyl-
    • UNII-R5YF9YW3CR
    • R5YF9YW3CR
    • AI3-15885
    • DTXSID7073270
    • RefChem:89422
    • DTXCID9035412
    • SWCDOJGIOCVXFM-UHFFFAOYSA-N
    • 2-(TERT-BUTYL)THIOPHENE
    • MFCD00089197
    • 2-T-BUTYLTHIOPHENE
    • 2-Tert-butyl-thiophene
    • Thiophene, (1,1-dimethylethyl)-
    • SCHEMBL73299
    • SCHEMBL96743
    • orb1986748
    • SCHEMBL1483301
    • SCHEMBL2236244
    • SCHEMBL8134014
    • AC4668
    • SBB040943
    • STK023315
    • AKOS000268955
    • AS-77914
    • SY014132
    • DB-006219
    • 689B787
    • Q27287835
    • 1689-78-7

  • Applications

    2-tert-Butylthiophene (CAS 1689-78-7) is primarily used as a building block in the synthesis of thiophene-based compounds and functional monomers for conductive polymers; it is commonly employed as a precursor to soluble poly(thienyl) derivatives suitable for solution processing in electronic materials. In the electronics and flexible materials space, it serves as a starting point for preparing organic semiconductors for OLEDs and organic photovoltaic (OPV) applications. It also finds use in coatings and specialty inks as a precursor for polymeric or semiconducting formulations with enhanced processability and performance. Additionally, as a thiophene-core building block, it is explored in medicinal chemistry and related material-science contexts for the development of new thiophene-based scaffolds, subject to synthesis routes and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 150.1
    methanol 129.15
    isopropanol 114.25
    water 0.38
    ethyl acetate 300.41
    n-propanol 142.28
    acetone 303.02
    n-butanol 171.21
    acetonitrile 158.82
    DMF 261.47
    toluene 299.6
    isobutanol 122.37
    1,4-dioxane 496.12
    methyl acetate 242.61
    THF 933.31
    2-butanone 287.8
    n-pentanol 133.09
    sec-butanol 133.36
    n-hexane 154.86
    ethylene glycol 24.48
    NMP 471.09
    cyclohexane 216.0
    DMSO 175.43
    n-butyl acetate 410.04
    n-octanol 165.24
    chloroform 601.72
    n-propyl acetate 205.78
    acetic acid 113.4
    dichloromethane 448.19
    cyclohexanone 546.03
    propylene glycol 42.63
    isopropyl acetate 241.12
    DMAc 286.45
    2-ethoxyethanol 156.92
    isopentanol 158.72
    n-heptane 201.82
    ethyl formate 137.03
    1,2-dichloroethane 315.92
    n-hexanol 362.81
    2-methoxyethanol 206.35
    isobutyl acetate 193.7
    tetrachloromethane 168.83
    n-pentyl acetate 229.79
    transcutol 497.58
    n-heptanol 167.46
    ethylbenzene 141.28
    MIBK 245.89
    2-propoxyethanol 408.52
    tert-butanol 186.01
    MTBE 301.51
    2-butoxyethanol 215.3
    propionic acid 112.25
    o-xylene 183.41
    formic acid 27.25
    diethyl ether 380.8
    m-xylene 224.23
    p-xylene 185.56
    chlorobenzene 303.88
    dimethyl carbonate 109.12
    n-octane 69.62
    formamide 41.93
    cyclopentanone 616.05
    2-pentanone 315.27
    anisole 247.52
    cyclopentyl methyl ether 522.72
    gamma-butyrolactone 505.66
    1-methoxy-2-propanol 204.02
    pyridine 314.89
    3-pentanone 276.55
    furfural 338.9
    n-dodecane 43.72
    diethylene glycol 186.05
    diisopropyl ether 200.13
    tert-amyl alcohol 181.48
    acetylacetone 312.09
    n-hexadecane 50.2
    acetophenone 209.47
    methyl propionate 221.48
    isopentyl acetate 378.84
    trichloroethylene 514.17
    n-nonanol 151.58
    cyclohexanol 249.46
    benzyl alcohol 144.01
    2-ethylhexanol 285.83
    isooctanol 137.99
    dipropyl ether 445.14
    1,2-dichlorobenzene 280.14
    ethyl lactate 94.3
    propylene carbonate 328.14
    n-methylformamide 103.47
    2-pentanol 149.66
    n-pentane 118.3
    1-propoxy-2-propanol 346.11
    1-methoxy-2-propyl acetate 366.95
    2-(2-methoxypropoxy) propanol 214.03
    mesitylene 169.25
    ε-caprolactone 408.7
    p-cymene 171.56
    epichlorohydrin 440.94
    1,1,1-trichloroethane 411.72
    2-aminoethanol 51.87
    morpholine-4-carbaldehyde 406.73
    sulfolane 498.11
    2,2,4-trimethylpentane 63.16
    2-methyltetrahydrofuran 632.61
    n-hexyl acetate 327.25
    isooctane 60.19
    2-(2-butoxyethoxy)ethanol 259.45
    sec-butyl acetate 180.2
    tert-butyl acetate 312.43
    decalin 102.26
    glycerin 59.15
    diglyme 422.3
    acrylic acid 90.23
    isopropyl myristate 164.84
    n-butyric acid 196.04
    acetyl acetate 208.98
    di(2-ethylhexyl) phthalate 125.52
    ethyl propionate 183.5
    nitromethane 185.87
    1,2-diethoxyethane 353.83
    benzonitrile 201.44
    trioctyl phosphate 101.6
    1-bromopropane 295.66
    gamma-valerolactone 544.86
    n-decanol 119.54
    triethyl phosphate 145.31
    4-methyl-2-pentanol 121.05
    propionitrile 169.57
    vinylene carbonate 252.76
    1,1,2-trichlorotrifluoroethane 241.56
    DMS 205.83
    cumene 113.75
    2-octanol 124.13
    2-hexanone 254.22
    octyl acetate 189.4
    limonene 280.78
    1,2-dimethoxyethane 318.77
    ethyl orthosilicate 152.98
    tributyl phosphate 125.18
    diacetone alcohol 257.33
    N,N-dimethylaniline 184.6
    acrylonitrile 149.97
    aniline 209.08
    1,3-propanediol 84.01
    bromobenzene 343.35
    dibromomethane 365.04
    1,1,2,2-tetrachloroethane 424.6
    2-methyl-cyclohexyl acetate 271.97
    tetrabutyl urea 160.74
    diisobutyl methanol 166.55
    2-phenylethanol 244.64
    styrene 165.53
    dioctyl adipate 180.29
    dimethyl sulfate 159.73
    ethyl butyrate 285.85
    methyl lactate 97.4
    butyl lactate 156.2
    diethyl carbonate 175.44
    propanediol butyl ether 152.14
    triethyl orthoformate 232.87
    p-tert-butyltoluene 185.41
    methyl 4-tert-butylbenzoate 233.02
    morpholine 466.31
    tert-butylamine 156.63
    n-dodecanol 98.94
    dimethoxymethane 269.8
    ethylene carbonate 236.8
    cyrene 212.05
    2-ethoxyethyl acetate 267.68
    2-ethylhexyl acetate 339.1
    1,2,4-trichlorobenzene 303.94
    4-methylpyridine 353.36
    dibutyl ether 281.11
    2,6-dimethyl-4-heptanol 166.55
    DEF 287.95
    dimethyl isosorbide 421.12
    tetrachloroethylene 298.44
    eugenol 194.61
    triacetin 228.01
    span 80 211.75
    1,4-butanediol 42.99
    1,1-dichloroethane 349.18
    2-methyl-1-pentanol 136.51
    methyl formate 95.3
    2-methyl-1-butanol 154.35
    n-decane 75.27
    butyronitrile 209.17
    3,7-dimethyl-1-octanol 177.16
    1-chlorooctane 181.73
    1-chlorotetradecane 86.51
    n-nonane 79.27
    undecane 54.59
    tert-butylcyclohexane 99.44
    cyclooctane 111.06
    cyclopentanol 237.85
    tetrahydropyran 577.16
    tert-amyl methyl ether 278.78
    2,5,8-trioxanonane 321.23
    1-hexene 240.71
    2-isopropoxyethanol 151.22
    2,2,2-trifluoroethanol 56.06
    methyl butyrate 210.37

    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