2-Heptylthiophene

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  • Identifiers

    CAS number
    18794-78-0

    Molecular formula
    C11H18S

    SMILES
    CCCCCCCC1=CC=CS1

    Safety labels

  • Odor profile

    Fragrance
    Fatty 70.35%
    Fruity 67.13%
    Green 62.52%
    Sulfurous 59.86%
    Meaty 59.5%
    Tropical 54.22%
    Roasted 54.06%
    Floral 47.23%
    Savory 46.75%
    Vegetable 44.09%

     

    Flavor
    Fruity 76.48%
    Green 73.58%
    Fatty 61.55%
    Floral 50.89%
    Sweet 40.83%
    Earthy 37.63%
    Nutty 37.07%
    Meaty 37.02%
    Vegetable 36.61%
    Mushroom 36.52%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    7.4 (neutral)

    Molecular weight
    182.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    243°C

    Flash point

    • 76.03 ˚C est.

  • Synonyms

    • 2-Heptylthiophene
    • 18794-78-0
    • Thiophene, 2-heptyl-
    • 2-n-Heptylthiophene
    • EINECS 242-581-5
    • DTXSID10172121
    • RefChem:87268
    • DTXCID9094612
    • 242-581-5
    • FGGZOCMVJAJPMH-UHFFFAOYSA-N
    • 2-(N-HEPTYL)THIOPHENE
    • 2-heptyl-thiophene
    • SCHEMBL159475
    • SCHEMBL16289362
    • SCHEMBL28135662
    • AKOS005266508
    • DB-065625
    • NS00048155
    • Q63392789
    • 18794-78-0

  • Applications

    2-Heptylthiophene (CAS 18794-78-0) serves as a building block for organic synthesis, typically as a monomer or copolymerizable unit for alkyl-substituted thiophene polymers, improving solubility and processability for solution-processed materials. Such conductive polythiophene-type polymers are used in organic electronics and conductive inks, including functional coatings and devices like OLEDs and organic photovoltaics. It also functions as a chemical intermediate in the synthesis of pharmaceuticals, agrochemicals, and other specialty organics. In perfumery, it may be evaluated as an odorant or fragrance component, subject to regulatory controls. Additionally, it can be employed as a building block in specialty polymers and coatings/inks for functional or conductive applications, with ongoing R&D to tune solubility, processing, and film-forming properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1327.43
    methanol 569.36
    isopropanol 1223.63
    water 0.01
    ethyl acetate 3967.59
    n-propanol 1314.16
    acetone 4776.3
    n-butanol 1507.46
    acetonitrile 1433.88
    DMF 1591.62
    toluene 2477.36
    isobutanol 1089.41
    1,4-dioxane 6006.08
    methyl acetate 2310.25
    THF 7150.57
    2-butanone 3880.65
    n-pentanol 1147.0
    sec-butanol 1278.55
    n-hexane 951.13
    ethylene glycol 75.04
    NMP 1175.17
    cyclohexane 1837.19
    DMSO 2487.64
    n-butyl acetate 5455.7
    n-octanol 633.32
    chloroform 4554.12
    n-propyl acetate 2570.13
    acetic acid 635.1
    dichloromethane 4836.07
    cyclohexanone 4968.54
    propylene glycol 200.96
    isopropyl acetate 2563.38
    DMAc 1412.02
    2-ethoxyethanol 1417.64
    isopentanol 1442.68
    n-heptane 988.67
    ethyl formate 1008.96
    1,2-dichloroethane 4485.93
    n-hexanol 2158.56
    2-methoxyethanol 1637.52
    isobutyl acetate 1714.79
    tetrachloromethane 905.98
    n-pentyl acetate 1545.17
    transcutol 6061.27
    n-heptanol 647.93
    ethylbenzene 932.37
    MIBK 2129.52
    2-propoxyethanol 2675.75
    tert-butanol 1637.34
    MTBE 4177.46
    2-butoxyethanol 1018.41
    propionic acid 655.31
    o-xylene 949.18
    formic acid 51.5
    diethyl ether 6140.79
    m-xylene 1164.57
    p-xylene 1023.7
    chlorobenzene 1968.97
    dimethyl carbonate 483.42
    n-octane 274.22
    formamide 121.27
    cyclopentanone 3767.53
    2-pentanone 4038.66
    anisole 1545.25
    cyclopentyl methyl ether 3765.2
    gamma-butyrolactone 2280.83
    1-methoxy-2-propanol 1435.0
    pyridine 4081.84
    3-pentanone 2831.64
    furfural 1620.31
    n-dodecane 135.02
    diethylene glycol 875.49
    diisopropyl ether 1845.34
    tert-amyl alcohol 1330.16
    acetylacetone 3138.36
    n-hexadecane 166.47
    acetophenone 1129.68
    methyl propionate 1921.15
    isopentyl acetate 3602.54
    trichloroethylene 5406.17
    n-nonanol 591.67
    cyclohexanol 1684.62
    benzyl alcohol 789.27
    2-ethylhexanol 1622.49
    isooctanol 595.28
    dipropyl ether 4883.55
    1,2-dichlorobenzene 1420.01
    ethyl lactate 425.08
    propylene carbonate 1395.24
    n-methylformamide 472.16
    2-pentanol 1276.9
    n-pentane 684.37
    1-propoxy-2-propanol 2383.6
    1-methoxy-2-propyl acetate 2755.72
    2-(2-methoxypropoxy) propanol 870.79
    mesitylene 724.59
    ε-caprolactone 2942.93
    p-cymene 685.66
    epichlorohydrin 4201.55
    1,1,1-trichloroethane 3881.37
    2-aminoethanol 247.77
    morpholine-4-carbaldehyde 2143.98
    sulfolane 2146.88
    2,2,4-trimethylpentane 257.72
    2-methyltetrahydrofuran 5808.97
    n-hexyl acetate 1700.65
    isooctane 264.52
    2-(2-butoxyethoxy)ethanol 1334.25
    sec-butyl acetate 1727.92
    tert-butyl acetate 2710.66
    decalin 460.69
    glycerin 233.19
    diglyme 3136.25
    acrylic acid 368.32
    isopropyl myristate 684.36
    n-butyric acid 1609.4
    acetyl acetate 1652.73
    di(2-ethylhexyl) phthalate 404.94
    ethyl propionate 1702.62
    nitromethane 1259.75
    1,2-diethoxyethane 5491.31
    benzonitrile 1187.14
    trioctyl phosphate 315.18
    1-bromopropane 3996.25
    gamma-valerolactone 3625.0
    n-decanol 431.89
    triethyl phosphate 632.98
    4-methyl-2-pentanol 725.78
    propionitrile 1359.73
    vinylene carbonate 1016.01
    1,1,2-trichlorotrifluoroethane 1499.64
    DMS 990.68
    cumene 498.05
    2-octanol 449.5
    2-hexanone 2974.38
    octyl acetate 739.66
    limonene 1482.36
    1,2-dimethoxyethane 3956.67
    ethyl orthosilicate 724.89
    tributyl phosphate 463.23
    diacetone alcohol 1593.8
    N,N-dimethylaniline 806.04
    acrylonitrile 1041.39
    aniline 1429.63
    1,3-propanediol 566.17
    bromobenzene 2558.04
    dibromomethane 3864.24
    1,1,2,2-tetrachloroethane 4358.16
    2-methyl-cyclohexyl acetate 1354.42
    tetrabutyl urea 618.89
    diisobutyl methanol 884.68
    2-phenylethanol 1174.36
    styrene 1374.62
    dioctyl adipate 785.86
    dimethyl sulfate 588.24
    ethyl butyrate 2884.38
    methyl lactate 370.92
    butyl lactate 655.38
    diethyl carbonate 1267.4
    propanediol butyl ether 635.12
    triethyl orthoformate 1627.75
    p-tert-butyltoluene 661.03
    methyl 4-tert-butylbenzoate 686.48
    morpholine 5660.8
    tert-butylamine 1302.97
    n-dodecanol 343.77
    dimethoxymethane 2333.02
    ethylene carbonate 1141.26
    cyrene 611.74
    2-ethoxyethyl acetate 1935.62
    2-ethylhexyl acetate 2994.5
    1,2,4-trichlorobenzene 1467.74
    4-methylpyridine 3563.36
    dibutyl ether 2684.61
    2,6-dimethyl-4-heptanol 884.68
    DEF 2730.27
    dimethyl isosorbide 1565.84
    tetrachloroethylene 2623.64
    eugenol 604.73
    triacetin 1081.76
    span 80 803.61
    1,4-butanediol 242.12
    1,1-dichloroethane 4141.48
    2-methyl-1-pentanol 1098.29
    methyl formate 399.2
    2-methyl-1-butanol 1242.93
    n-decane 287.32
    butyronitrile 2221.94
    3,7-dimethyl-1-octanol 830.94
    1-chlorooctane 884.18
    1-chlorotetradecane 320.14
    n-nonane 328.3
    undecane 183.42
    tert-butylcyclohexane 372.21
    cyclooctane 611.13
    cyclopentanol 1166.06
    tetrahydropyran 8458.88
    tert-amyl methyl ether 2283.66
    2,5,8-trioxanonane 1702.42
    1-hexene 2726.93
    2-isopropoxyethanol 1161.82
    2,2,2-trifluoroethanol 133.54
    methyl butyrate 2277.07

    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