3-tert-Butylthiophene

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  • Identifiers

    CAS number
    1689-79-8

    Molecular formula
    C8H12S

    SMILES
    CC(C)(C)C1=CSC=C1

    Safety labels

  • Odor profile

    Fragrance
    Green 60.77%
    Woody 45.43%
    Earthy 41.3%
    Sulfurous 36.43%
    Vegetable 33.06%
    Burnt 32.77%
    Spicy 31.73%
    Roasted 31.47%
    Herbal 29.7%
    Mint 28.54%

     

    Flavor
    Green 53.02%
    Earthy 35.72%
    Musty 25.53%
    Nutty 25.17%
    Woody 23.72%
    Vegetable 23.05%
    Pungent 21.89%
    Camphor 21.47%
    Tomato leaf 21.4%
    Green pepper 21.36%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.63 (neutral)

    Molecular weight
    140.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    174°C

    Flash point

    • 39.12 ˚C est.

  • Synonyms

    • 3-tert-Butylthiophene
    • 1689-79-8
    • Thiophene, 3-tert-butyl-
    • Thiophene, 3-(1,1-dimethylethyl)-
    • 74M18SC40E
    • UNII-74M18SC40E
    • 3-t-butylthiophene
    • SCHEMBL73301
    • SCHEMBL277219
    • SCHEMBL277462
    • SCHEMBL17103535
    • DTXSID10168620
    • LZDPZKBVRTYUMQ-UHFFFAOYSA-N
    • 3-(1,1-dimethylethyl) Thiophene
    • AKOS006331694
    • Q27266292
    • 1689-79-8

  • Applications

    3-tert-Butylthiophene is primarily used as an organic synthesis building block and monomer precursor for thiophene-based polymers, particularly functionalized poly(thiophene) derivatives. In electronics, it serves as a precursor for functionalized poly(thiophene) derivatives used in devices such as organic photovoltaics, field-effect transistors, and electrochromic coatings. It is also employed in conductive inks and coatings for printed electronics. In pharmaceutical and agrochemical R&D, it may be used as a sulfur-containing ring building block for the synthesis of more complex compounds in early-stage research. In industrial manufacturing, it can function as an intermediate for preparing functionalized thiophene derivatives used in specialty chemicals. These applications are common in research and development settings and depend on regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 134.94
    methanol 114.21
    isopropanol 98.79
    water 0.26
    ethyl acetate 268.19
    n-propanol 132.66
    acetone 231.54
    n-butanol 166.48
    acetonitrile 127.06
    DMF 166.14
    toluene 314.71
    isobutanol 114.46
    1,4-dioxane 398.36
    methyl acetate 201.86
    THF 809.76
    2-butanone 252.68
    n-pentanol 130.23
    sec-butanol 122.41
    n-hexane 195.19
    ethylene glycol 19.08
    NMP 330.98
    cyclohexane 252.77
    DMSO 125.57
    n-butyl acetate 400.07
    n-octanol 174.72
    chloroform 565.48
    n-propyl acetate 189.3
    acetic acid 91.28
    dichloromethane 416.35
    cyclohexanone 463.39
    propylene glycol 33.25
    isopropyl acetate 220.28
    DMAc 186.22
    2-ethoxyethanol 136.87
    isopentanol 158.07
    n-heptane 272.58
    ethyl formate 118.84
    1,2-dichloroethane 287.42
    n-hexanol 369.34
    2-methoxyethanol 167.42
    isobutyl acetate 181.53
    tetrachloromethane 156.8
    n-pentyl acetate 212.76
    transcutol 457.51
    n-heptanol 175.94
    ethylbenzene 150.32
    MIBK 229.94
    2-propoxyethanol 380.16
    tert-butanol 156.05
    MTBE 270.92
    2-butoxyethanol 206.87
    propionic acid 95.24
    o-xylene 193.29
    formic acid 21.52
    diethyl ether 382.19
    m-xylene 246.0
    p-xylene 181.48
    chlorobenzene 286.49
    dimethyl carbonate 88.34
    n-octane 87.99
    formamide 30.63
    cyclopentanone 486.94
    2-pentanone 294.08
    anisole 225.93
    cyclopentyl methyl ether 511.12
    gamma-butyrolactone 398.93
    1-methoxy-2-propanol 174.98
    pyridine 286.4
    3-pentanone 252.07
    furfural 269.06
    n-dodecane 52.34
    diethylene glycol 154.32
    diisopropyl ether 213.34
    tert-amyl alcohol 158.66
    acetylacetone 256.82
    n-hexadecane 59.99
    acetophenone 184.95
    methyl propionate 195.32
    isopentyl acetate 355.36
    trichloroethylene 457.62
    n-nonanol 160.12
    cyclohexanol 234.11
    benzyl alcohol 128.28
    2-ethylhexanol 306.69
    isooctanol 146.46
    dipropyl ether 483.99
    1,2-dichlorobenzene 252.99
    ethyl lactate 84.0
    propylene carbonate 272.62
    n-methylformamide 77.75
    2-pentanol 145.04
    n-pentane 149.94
    1-propoxy-2-propanol 340.32
    1-methoxy-2-propyl acetate 327.04
    2-(2-methoxypropoxy) propanol 186.79
    mesitylene 185.7
    ε-caprolactone 367.06
    p-cymene 175.19
    epichlorohydrin 379.51
    1,1,1-trichloroethane 374.67
    2-aminoethanol 43.82
    morpholine-4-carbaldehyde 301.15
    sulfolane 370.2
    2,2,4-trimethylpentane 73.31
    2-methyltetrahydrofuran 577.98
    n-hexyl acetate 303.81
    isooctane 73.2
    2-(2-butoxyethoxy)ethanol 239.13
    sec-butyl acetate 166.0
    tert-butyl acetate 276.11
    decalin 117.7
    glycerin 44.49
    diglyme 377.5
    acrylic acid 73.01
    isopropyl myristate 158.38
    n-butyric acid 172.0
    acetyl acetate 178.68
    di(2-ethylhexyl) phthalate 113.1
    ethyl propionate 171.25
    nitromethane 137.23
    1,2-diethoxyethane 342.08
    benzonitrile 181.18
    trioctyl phosphate 96.95
    1-bromopropane 299.44
    gamma-valerolactone 422.27
    n-decanol 123.74
    triethyl phosphate 132.1
    4-methyl-2-pentanol 120.4
    propionitrile 154.08
    vinylene carbonate 203.93
    1,1,2-trichlorotrifluoroethane 199.52
    DMS 174.64
    cumene 119.12
    2-octanol 128.42
    2-hexanone 236.01
    octyl acetate 180.27
    limonene 289.61
    1,2-dimethoxyethane 263.44
    ethyl orthosilicate 143.48
    tributyl phosphate 116.6
    diacetone alcohol 210.93
    N,N-dimethylaniline 166.2
    acrylonitrile 125.84
    aniline 194.13
    1,3-propanediol 70.26
    bromobenzene 334.31
    dibromomethane 357.19
    1,1,2,2-tetrachloroethane 383.62
    2-methyl-cyclohexyl acetate 254.76
    tetrabutyl urea 145.14
    diisobutyl methanol 178.99
    2-phenylethanol 223.64
    styrene 167.84
    dioctyl adipate 165.36
    dimethyl sulfate 117.42
    ethyl butyrate 279.24
    methyl lactate 78.1
    butyl lactate 141.63
    diethyl carbonate 168.37
    propanediol butyl ether 139.99
    triethyl orthoformate 222.35
    p-tert-butyltoluene 182.91
    methyl 4-tert-butylbenzoate 203.57
    morpholine 387.06
    tert-butylamine 144.36
    n-dodecanol 102.42
    dimethoxymethane 230.16
    ethylene carbonate 197.06
    cyrene 172.22
    2-ethoxyethyl acetate 237.64
    2-ethylhexyl acetate 333.01
    1,2,4-trichlorobenzene 273.7
    4-methylpyridine 325.69
    dibutyl ether 300.69
    2,6-dimethyl-4-heptanol 178.99
    DEF 241.34
    dimethyl isosorbide 352.62
    tetrachloroethylene 271.26
    eugenol 168.59
    triacetin 195.34
    span 80 189.16
    1,4-butanediol 38.05
    1,1-dichloroethane 312.07
    2-methyl-1-pentanol 133.69
    methyl formate 74.45
    2-methyl-1-butanol 149.93
    n-decane 91.76
    butyronitrile 191.53
    3,7-dimethyl-1-octanol 184.67
    1-chlorooctane 202.98
    1-chlorotetradecane 94.16
    n-nonane 98.11
    undecane 65.96
    tert-butylcyclohexane 114.2
    cyclooctane 145.04
    cyclopentanol 207.92
    tetrahydropyran 543.17
    tert-amyl methyl ether 262.84
    2,5,8-trioxanonane 277.88
    1-hexene 273.22
    2-isopropoxyethanol 133.92
    2,2,2-trifluoroethanol 41.97
    methyl butyrate 197.44

    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