2-Butyl-5-methylthiophene

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  • Identifiers

    CAS number
    111510-96-4

    Molecular formula
    C9H14S

    SMILES
    CCCCC1=CC=C(S1)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 87.1%
    Sulfurous 67.07%
    Roasted 61.91%
    Green 56.0%
    Tropical 53.59%
    Burnt 51.29%
    Meaty 50.07%
    Savory 38.73%
    Fatty 36.61%
    Vegetable 35.84%

     

    Flavor
    Roasted 48.29%
    Green 46.27%
    Fruity 44.32%
    Spicy 42.77%
    Nutty 42.03%
    Earthy 40.73%
    Meaty 40.33%
    Fatty 34.73%
    Vegetable 34.13%
    Sweet 32.75%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.23 (weak base)

    Molecular weight
    154.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    205°C

    Flash point

    • 52.56 ˚C est.

  • Synonyms

    • 2-butyl-5-methylthiophene
    • 111510-96-4
    • DTXSID30335978
    • RefChem:258057
    • DTXCID10287067
    • GVCKDFUWZSZTLQ-UHFFFAOYSA-N
    • 2-n-Butyl-5-methylthiophene
    • MFCD00091566
    • Thiophene,2-butyl-5-methyl-
    • 2-butyl-5-methyl thiophene
    • 2-butyl-5-methyl-thiophene
    • Thiophene, 2-butyl-5-methyl
    • SCHEMBL9479555
    • SCHEMBL9479561
    • AKOS015914552
    • DB-040982
    • CS-0451179
    • ST50824490
    • 111510-96-4

  • Applications

    2-Butyl-5-methylthiophene (CAS 111510-96-4) is commonly used as a chemical building block and intermediate in organic synthesis, notably in pharmaceutical and agrochemical development; it also serves as a precursor for specialty polymers and materials, including polythiophene-type conductors and other advanced polymers for electronics. Additionally, the compound may function as an odorant or fragrance intermediate in perfumery and may be explored as a starting material for liquid-crystal formulations and coatings/inks. Use is subject to formulation requirements and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 427.02
    methanol 186.3
    isopropanol 448.81
    water 0.08
    ethyl acetate 1005.72
    n-propanol 456.08
    acetone 1168.65
    n-butanol 593.86
    acetonitrile 516.43
    DMF 746.43
    toluene 1144.93
    isobutanol 445.37
    1,4-dioxane 1923.22
    methyl acetate 794.85
    THF 2365.83
    2-butanone 1097.29
    n-pentanol 461.45
    sec-butanol 536.29
    n-hexane 381.65
    ethylene glycol 56.78
    NMP 735.07
    cyclohexane 683.28
    DMSO 728.57
    n-butyl acetate 1620.42
    n-octanol 483.48
    chloroform 2108.6
    n-propyl acetate 661.13
    acetic acid 263.11
    dichloromethane 1575.07
    cyclohexanone 1681.8
    propylene glycol 136.28
    isopropyl acetate 729.03
    DMAc 690.9
    2-ethoxyethanol 456.04
    isopentanol 616.38
    n-heptane 483.67
    ethyl formate 375.0
    1,2-dichloroethane 1183.55
    n-hexanol 1179.64
    2-methoxyethanol 559.23
    isobutyl acetate 602.98
    tetrachloromethane 501.44
    n-pentyl acetate 604.66
    transcutol 1889.18
    n-heptanol 432.23
    ethylbenzene 517.41
    MIBK 677.03
    2-propoxyethanol 1097.51
    tert-butanol 753.98
    MTBE 1212.74
    2-butoxyethanol 516.01
    propionic acid 294.42
    o-xylene 576.96
    formic acid 28.83
    diethyl ether 1448.33
    m-xylene 656.09
    p-xylene 605.01
    chlorobenzene 982.94
    dimethyl carbonate 244.84
    n-octane 163.07
    formamide 58.58
    cyclopentanone 1475.11
    2-pentanone 1082.07
    anisole 755.17
    cyclopentyl methyl ether 1355.59
    gamma-butyrolactone 1051.66
    1-methoxy-2-propanol 558.7
    pyridine 1449.18
    3-pentanone 815.71
    furfural 825.27
    n-dodecane 111.26
    diethylene glycol 435.88
    diisopropyl ether 524.15
    tert-amyl alcohol 652.8
    acetylacetone 963.69
    n-hexadecane 131.03
    acetophenone 585.52
    methyl propionate 611.75
    isopentyl acetate 1275.6
    trichloroethylene 1853.45
    n-nonanol 428.3
    cyclohexanol 802.08
    benzyl alcohol 436.42
    2-ethylhexanol 857.78
    isooctanol 372.33
    dipropyl ether 1322.17
    1,2-dichlorobenzene 763.49
    ethyl lactate 220.26
    propylene carbonate 735.02
    n-methylformamide 208.16
    2-pentanol 516.44
    n-pentane 312.2
    1-propoxy-2-propanol 992.99
    1-methoxy-2-propyl acetate 1027.49
    2-(2-methoxypropoxy) propanol 556.82
    mesitylene 430.8
    ε-caprolactone 1170.79
    p-cymene 423.95
    epichlorohydrin 1293.64
    1,1,1-trichloroethane 1495.84
    2-aminoethanol 128.2
    morpholine-4-carbaldehyde 1025.63
    sulfolane 1062.15
    2,2,4-trimethylpentane 161.03
    2-methyltetrahydrofuran 1968.7
    n-hexyl acetate 881.34
    isooctane 150.04
    2-(2-butoxyethoxy)ethanol 745.63
    sec-butyl acetate 552.04
    tert-butyl acetate 882.5
    decalin 270.88
    glycerin 158.12
    diglyme 1335.55
    acrylic acid 214.52
    isopropyl myristate 415.46
    n-butyric acid 601.56
    acetyl acetate 585.44
    di(2-ethylhexyl) phthalate 321.95
    ethyl propionate 512.91
    nitromethane 453.29
    1,2-diethoxyethane 1285.99
    benzonitrile 678.87
    trioctyl phosphate 243.39
    1-bromopropane 1104.58
    gamma-valerolactone 1349.86
    n-decanol 323.78
    triethyl phosphate 338.0
    4-methyl-2-pentanol 354.63
    propionitrile 535.96
    vinylene carbonate 614.82
    1,1,2-trichlorotrifluoroethane 649.69
    DMS 513.58
    cumene 323.59
    2-octanol 342.57
    2-hexanone 847.26
    octyl acetate 469.87
    limonene 770.49
    1,2-dimethoxyethane 1149.73
    ethyl orthosilicate 368.26
    tributyl phosphate 309.95
    diacetone alcohol 647.77
    N,N-dimethylaniline 469.63
    acrylonitrile 449.9
    aniline 701.92
    1,3-propanediol 255.31
    bromobenzene 1184.88
    dibromomethane 1308.18
    1,1,2,2-tetrachloroethane 1611.83
    2-methyl-cyclohexyl acetate 703.9
    tetrabutyl urea 386.38
    diisobutyl methanol 460.58
    2-phenylethanol 655.54
    styrene 677.85
    dioctyl adipate 460.32
    dimethyl sulfate 316.51
    ethyl butyrate 923.66
    methyl lactate 220.13
    butyl lactate 362.93
    diethyl carbonate 513.61
    propanediol butyl ether 436.38
    triethyl orthoformate 641.18
    p-tert-butyltoluene 429.85
    methyl 4-tert-butylbenzoate 492.73
    morpholine 1732.18
    tert-butylamine 590.6
    n-dodecanol 266.79
    dimethoxymethane 692.81
    ethylene carbonate 592.5
    cyrene 457.04
    2-ethoxyethyl acetate 737.89
    2-ethylhexyl acetate 1145.99
    1,2,4-trichlorobenzene 859.71
    4-methylpyridine 1485.34
    dibutyl ether 881.04
    2,6-dimethyl-4-heptanol 460.58
    DEF 795.65
    dimethyl isosorbide 912.12
    tetrachloroethylene 985.68
    eugenol 452.13
    triacetin 619.99
    span 80 579.63
    1,4-butanediol 126.0
    1,1-dichloroethane 1299.99
    2-methyl-1-pentanol 475.18
    methyl formate 188.07
    2-methyl-1-butanol 553.49
    n-decane 189.38
    butyronitrile 761.81
    3,7-dimethyl-1-octanol 520.16
    1-chlorooctane 511.88
    1-chlorotetradecane 218.5
    n-nonane 207.1
    undecane 139.11
    tert-butylcyclohexane 242.88
    cyclooctane 292.7
    cyclopentanol 617.65
    tetrahydropyran 2397.96
    tert-amyl methyl ether 825.94
    2,5,8-trioxanonane 885.13
    1-hexene 882.29
    2-isopropoxyethanol 457.33
    2,2,2-trifluoroethanol 89.72
    methyl butyrate 657.5

    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