2-Hexylthiophene

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  • Identifiers

    CAS number
    18794-77-9

    Molecular formula
    C10H16S

    SMILES
    CCCCCCC1=CC=CS1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 77.69%
    Fatty 65.69%
    Sulfurous 63.4%
    Green 60.01%
    Tropical 58.67%
    Meaty 58.56%
    Roasted 57.93%
    Floral 52.36%
    Savory 47.32%
    Mushroom 43.27%

     

    Flavor
    Fruity 82.79%
    Green 73.96%
    Fatty 60.49%
    Floral 50.74%
    Sweet 49.09%
    Earthy 38.66%
    Meaty 38.3%
    Vegetable 38.21%
    Nutty 37.73%
    Mushroom 34.65%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    7.53 (neutral)

    Molecular weight
    168.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 41.00 °C. @ 760.00 mm Hg

    Boiling point

    • 229.00 to 230.00 °C. @ 760.00 mm Hg

    Flash point

    • 68.5 ˚C est.

    Solubility expt.

    • Soluble in most organic solvents; Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 2-Hexylthiophene
    • 18794-77-9
    • 2-n-Hexylthiophene
    • Thiophene, 2-hexyl-
    • 2-hexyl-thiophene
    • Hexylthiophene
    • EINECS 242-579-4
    • MFCD00022535
    • UNII-82479467Q1
    • 2-HEXYLTHIOPHENE [FHFI]
    • FEMA NO. 4137
    • DTXSID50172120
    • 82479467Q1
    • Thiophene, hexyl-
    • 2-Hexylthiophene, 97%
    • SCHEMBL28940
    • DTXCID4094611
    • CHEBI:168978
    • AKOS015839652
    • CS-W020022
    • AS-18185
    • HY-34544
    • PD157941
    • SY048429
    • DB-044661
    • H1350
    • NS00021791
    • EN300-197567
    • Q27269300
    • 242-579-4

  • Applications

    2-Hexylthiophene is used as a building block in organic semiconducting materials and poly(thiophene) derivatives. It is commonly employed as a monomer or synthetic intermediate to prepare polymers with electronic properties for flexible electronics and conductive inks, coatings for printed electronics, and sensors. Additionally, it serves as a synthetic precursor to access other thiophene-containing compounds for research and development of specialty materials. In industrial manufacturing, 2-Hexylthiophene is regarded as a structural component in the synthesis of thiophene-based intermediates and material applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1292.74
    methanol 662.39
    isopropanol 1074.8
    water 0.02
    ethyl acetate 3803.38
    n-propanol 1211.9
    acetone 4683.62
    n-butanol 1440.62
    acetonitrile 1477.08
    DMF 1805.72
    toluene 2484.52
    isobutanol 999.32
    1,4-dioxane 6127.75
    methyl acetate 2230.37
    THF 6456.37
    2-butanone 3526.99
    n-pentanol 1038.73
    sec-butanol 1100.71
    n-hexane 794.56
    ethylene glycol 99.85
    NMP 1282.8
    cyclohexane 1524.58
    DMSO 2298.96
    n-butyl acetate 4259.33
    n-octanol 481.91
    chloroform 4299.88
    n-propyl acetate 2131.07
    acetic acid 679.38
    dichloromethane 4120.32
    cyclohexanone 4428.8
    propylene glycol 221.41
    isopropyl acetate 2327.7
    DMAc 1545.69
    2-ethoxyethanol 1396.65
    isopentanol 1384.86
    n-heptane 616.63
    ethyl formate 890.63
    1,2-dichloroethane 4176.05
    n-hexanol 1739.65
    2-methoxyethanol 1819.36
    isobutyl acetate 1415.54
    tetrachloromethane 864.47
    n-pentyl acetate 1203.92
    transcutol 5746.92
    n-heptanol 501.3
    ethylbenzene 844.64
    MIBK 1911.09
    2-propoxyethanol 2479.08
    tert-butanol 1551.1
    MTBE 3947.77
    2-butoxyethanol 904.71
    propionic acid 650.77
    o-xylene 881.07
    formic acid 78.14
    diethyl ether 6091.96
    m-xylene 1078.12
    p-xylene 910.02
    chlorobenzene 1917.08
    dimethyl carbonate 548.6
    n-octane 170.35
    formamide 170.95
    cyclopentanone 3506.92
    2-pentanone 3653.83
    anisole 1573.57
    cyclopentyl methyl ether 3486.57
    gamma-butyrolactone 2188.07
    1-methoxy-2-propanol 1468.83
    pyridine 4161.37
    3-pentanone 2728.94
    furfural 1742.85
    n-dodecane 93.08
    diethylene glycol 978.35
    diisopropyl ether 1681.66
    tert-amyl alcohol 1282.14
    acetylacetone 3029.65
    n-hexadecane 115.35
    acetophenone 1091.61
    methyl propionate 1881.56
    isopentyl acetate 2978.05
    trichloroethylene 5210.18
    n-nonanol 460.38
    cyclohexanol 1485.85
    benzyl alcohol 791.4
    2-ethylhexanol 1260.45
    isooctanol 459.01
    dipropyl ether 3721.59
    1,2-dichlorobenzene 1403.47
    ethyl lactate 398.34
    propylene carbonate 1296.22
    n-methylformamide 557.7
    2-pentanol 1114.6
    n-pentane 626.38
    1-propoxy-2-propanol 2019.94
    1-methoxy-2-propyl acetate 2617.45
    2-(2-methoxypropoxy) propanol 857.66
    mesitylene 667.73
    ε-caprolactone 2624.25
    p-cymene 551.61
    epichlorohydrin 4013.95
    1,1,1-trichloroethane 3586.44
    2-aminoethanol 286.36
    morpholine-4-carbaldehyde 2325.33
    sulfolane 2026.61
    2,2,4-trimethylpentane 244.27
    2-methyltetrahydrofuran 5080.53
    n-hexyl acetate 1366.15
    isooctane 240.2
    2-(2-butoxyethoxy)ethanol 1228.58
    sec-butyl acetate 1542.67
    tert-butyl acetate 2569.48
    decalin 402.04
    glycerin 291.18
    diglyme 2891.93
    acrylic acid 415.68
    isopropyl myristate 566.91
    n-butyric acid 1461.53
    acetyl acetate 1663.24
    di(2-ethylhexyl) phthalate 373.59
    ethyl propionate 1523.23
    nitromethane 1481.3
    1,2-diethoxyethane 4652.91
    benzonitrile 1157.1
    trioctyl phosphate 268.4
    1-bromopropane 3382.99
    gamma-valerolactone 3707.75
    n-decanol 343.22
    triethyl phosphate 579.28
    4-methyl-2-pentanol 658.27
    propionitrile 1374.26
    vinylene carbonate 989.66
    1,1,2-trichlorotrifluoroethane 1619.38
    DMS 994.35
    cumene 431.23
    2-octanol 337.06
    2-hexanone 2505.87
    octyl acetate 608.14
    limonene 1141.52
    1,2-dimethoxyethane 3732.31
    ethyl orthosilicate 654.56
    tributyl phosphate 409.7
    diacetone alcohol 1505.69
    N,N-dimethylaniline 772.06
    acrylonitrile 1077.51
    aniline 1513.35
    1,3-propanediol 669.06
    bromobenzene 2428.43
    dibromomethane 3248.42
    1,1,2,2-tetrachloroethane 4177.82
    2-methyl-cyclohexyl acetate 1169.66
    tetrabutyl urea 540.59
    diisobutyl methanol 715.66
    2-phenylethanol 1112.87
    styrene 1321.93
    dioctyl adipate 679.66
    dimethyl sulfate 667.81
    ethyl butyrate 2251.56
    methyl lactate 390.04
    butyl lactate 567.95
    diethyl carbonate 1081.98
    propanediol butyl ether 590.96
    triethyl orthoformate 1408.72
    p-tert-butyltoluene 548.14
    methyl 4-tert-butylbenzoate 641.5
    morpholine 5574.24
    tert-butylamine 1216.45
    n-dodecanol 273.49
    dimethoxymethane 2548.33
    ethylene carbonate 1083.05
    cyrene 626.9
    2-ethoxyethyl acetate 1722.35
    2-ethylhexyl acetate 2522.89
    1,2,4-trichlorobenzene 1516.8
    4-methylpyridine 3586.48
    dibutyl ether 2022.62
    2,6-dimethyl-4-heptanol 715.66
    DEF 2584.39
    dimethyl isosorbide 1511.92
    tetrachloroethylene 2625.33
    eugenol 583.98
    triacetin 979.59
    span 80 748.68
    1,4-butanediol 254.94
    1,1-dichloroethane 3690.12
    2-methyl-1-pentanol 991.43
    methyl formate 476.58
    2-methyl-1-butanol 1178.34
    n-decane 183.79
    butyronitrile 1940.61
    3,7-dimethyl-1-octanol 666.71
    1-chlorooctane 659.33
    1-chlorotetradecane 247.36
    n-nonane 200.34
    undecane 123.86
    tert-butylcyclohexane 332.9
    cyclooctane 498.17
    cyclopentanol 1047.22
    tetrahydropyran 7426.62
    tert-amyl methyl ether 2229.0
    2,5,8-trioxanonane 1582.96
    1-hexene 2215.89
    2-isopropoxyethanol 1087.94
    2,2,2-trifluoroethanol 161.82
    methyl butyrate 1904.33

    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