2-Pentylthiophene

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  • Identifiers

    CAS number
    4861-58-9

    Molecular formula
    C9H14S

    SMILES
    CCCCCC1=CC=CS1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 82.61%
    Sulfurous 66.2%
    Roasted 62.29%
    Fatty 61.77%
    Tropical 58.4%
    Meaty 56.88%
    Green 51.89%
    Floral 51.3%
    Savory 47.79%
    Burnt 44.64%

     

    Flavor
    Fruity 85.6%
    Green 67.57%
    Sweet 57.95%
    Fatty 57.13%
    Floral 44.64%
    Nutty 38.41%
    Earthy 37.71%
    Vegetable 37.63%
    Fruit 37.62%
    Meaty 37.06%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.31 (neutral)

    Molecular weight
    154.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 96.00 °C. @ 30.00 mm Hg

    Flash point

    • 57.57 ˚C est.

    Solubility expt.

    • Practically insoluble to insoluble in water; Soluble in hexane and pentane
    • Soluble (in ethanol)

  • Synonyms

    • 2-PENTYLTHIOPHENE
    • 4861-58-9
    • 2-n-Pentylthiophene
    • Thiophene, 2-pentyl-
    • 2-n-Amylthiophene
    • 2-pentyl-thiophene
    • 1-Methylbutylthiophene
    • UNII-L79LOS1ZKM
    • L79LOS1ZKM
    • EINECS 225-465-9
    • MFCD00041017
    • DTXSID8063628
    • FEMA NO. 4387
    • 2-PENTYLTHIOPHENE [FHFI]
    • 2-Amylthiophene
    • C9H14S
    • sec-Pentylthiophene
    • 1-Methyl butyl thiophene
    • SCHEMBL176020
    • DTXCID4040632
    • CHEBI:89509
    • AKOS006230222
    • DS-4807
    • SB66868
    • SY034123
    • DB-030431
    • CS-0128837
    • NS00022222
    • P1835
    • EN300-88036
    • F15453
    • Q27161703
    • 225-465-9

  • Applications

    2-Pentylthiophene (CAS 4861-58-9) is a sulfur-containing aromatic compound naturally occurring in roasted coffee and olive oil; industrially it is used as a flavoring agent in food, a key intermediate in the synthesis of conductive polythiophenes for organic electronics, a fragrance modifier in cosmetics, an odor marker in lubricants, and as a precursor for gas sensors, anticorrosive coatings, eco-friendly agrochemicals, and novel drug research thanks to its electron-rich, chemically versatile thiophene scaffold.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1827.92
    methanol 940.2
    isopropanol 1337.65
    water 0.05
    ethyl acetate 3738.35
    n-propanol 1587.19
    acetone 4145.21
    n-butanol 1838.23
    acetonitrile 1675.89
    DMF 1624.93
    toluene 2699.72
    isobutanol 1217.54
    1,4-dioxane 6043.15
    methyl acetate 2163.39
    THF 6487.9
    2-butanone 3098.88
    n-pentanol 1293.9
    sec-butanol 1312.54
    n-hexane 898.39
    ethylene glycol 142.93
    NMP 1216.02
    cyclohexane 1779.16
    DMSO 2314.18
    n-butyl acetate 4657.72
    n-octanol 613.79
    chloroform 4653.61
    n-propyl acetate 2089.54
    acetic acid 907.64
    dichloromethane 4390.38
    cyclohexanone 4003.77
    propylene glycol 289.84
    isopropyl acetate 2076.44
    DMAc 1193.47
    2-ethoxyethanol 1435.64
    isopentanol 1576.9
    n-heptane 897.67
    ethyl formate 1080.18
    1,2-dichloroethane 3989.36
    n-hexanol 2390.08
    2-methoxyethanol 1965.76
    isobutyl acetate 1277.97
    tetrachloromethane 938.64
    n-pentyl acetate 1238.26
    transcutol 5699.8
    n-heptanol 646.43
    ethylbenzene 879.91
    MIBK 1607.9
    2-propoxyethanol 2716.13
    tert-butanol 1678.21
    MTBE 3329.15
    2-butoxyethanol 983.88
    propionic acid 807.33
    o-xylene 896.23
    formic acid 103.29
    diethyl ether 5573.19
    m-xylene 1136.92
    p-xylene 911.81
    chlorobenzene 1981.21
    dimethyl carbonate 485.14
    n-octane 222.11
    formamide 219.31
    cyclopentanone 3180.49
    2-pentanone 3315.53
    anisole 1418.73
    cyclopentyl methyl ether 3174.57
    gamma-butyrolactone 2217.64
    1-methoxy-2-propanol 1523.79
    pyridine 4245.79
    3-pentanone 2256.27
    furfural 1726.29
    n-dodecane 119.89
    diethylene glycol 1026.88
    diisopropyl ether 1487.25
    tert-amyl alcohol 1347.99
    acetylacetone 2496.97
    n-hexadecane 147.43
    acetophenone 1017.12
    methyl propionate 1759.37
    isopentyl acetate 3042.22
    trichloroethylene 5042.3
    n-nonanol 557.77
    cyclohexanol 1725.6
    benzyl alcohol 855.73
    2-ethylhexanol 1570.68
    isooctanol 517.38
    dipropyl ether 3769.73
    1,2-dichlorobenzene 1325.97
    ethyl lactate 384.65
    propylene carbonate 1367.73
    n-methylformamide 649.62
    2-pentanol 1304.67
    n-pentane 779.37
    1-propoxy-2-propanol 2179.96
    1-methoxy-2-propyl acetate 2365.32
    2-(2-methoxypropoxy) propanol 821.64
    mesitylene 658.44
    ε-caprolactone 2594.48
    p-cymene 607.73
    epichlorohydrin 3657.83
    1,1,1-trichloroethane 3303.78
    2-aminoethanol 401.56
    morpholine-4-carbaldehyde 2134.43
    sulfolane 1856.33
    2,2,4-trimethylpentane 251.63
    2-methyltetrahydrofuran 5003.73
    n-hexyl acetate 1433.15
    isooctane 245.9
    2-(2-butoxyethoxy)ethanol 1263.03
    sec-butyl acetate 1314.29
    tert-butyl acetate 2029.54
    decalin 408.47
    glycerin 336.88
    diglyme 2826.5
    acrylic acid 515.49
    isopropyl myristate 557.66
    n-butyric acid 1764.31
    acetyl acetate 1523.53
    di(2-ethylhexyl) phthalate 372.19
    ethyl propionate 1330.96
    nitromethane 1479.08
    1,2-diethoxyethane 4471.1
    benzonitrile 1301.02
    trioctyl phosphate 274.86
    1-bromopropane 3409.39
    gamma-valerolactone 3273.22
    n-decanol 411.05
    triethyl phosphate 500.46
    4-methyl-2-pentanol 694.36
    propionitrile 1558.08
    vinylene carbonate 1069.19
    1,1,2-trichlorotrifluoroethane 1511.05
    DMS 881.13
    cumene 428.5
    2-octanol 411.37
    2-hexanone 2368.11
    octyl acetate 634.77
    limonene 1257.83
    1,2-dimethoxyethane 3531.99
    ethyl orthosilicate 580.15
    tributyl phosphate 397.06
    diacetone alcohol 1297.79
    N,N-dimethylaniline 721.68
    acrylonitrile 1232.42
    aniline 1667.3
    1,3-propanediol 811.2
    bromobenzene 2447.57
    dibromomethane 3615.1
    1,1,2,2-tetrachloroethane 3804.32
    2-methyl-cyclohexyl acetate 1098.91
    tetrabutyl urea 524.01
    diisobutyl methanol 769.63
    2-phenylethanol 1246.89
    styrene 1369.53
    dioctyl adipate 649.75
    dimethyl sulfate 513.83
    ethyl butyrate 2317.16
    methyl lactate 391.36
    butyl lactate 568.49
    diethyl carbonate 1058.63
    propanediol butyl ether 653.0
    triethyl orthoformate 1338.27
    p-tert-butyltoluene 581.09
    methyl 4-tert-butylbenzoate 579.16
    morpholine 5570.05
    tert-butylamine 1427.35
    n-dodecanol 328.45
    dimethoxymethane 2081.53
    ethylene carbonate 1157.57
    cyrene 568.21
    2-ethoxyethyl acetate 1630.22
    2-ethylhexyl acetate 2501.35
    1,2,4-trichlorobenzene 1354.18
    4-methylpyridine 3588.01
    dibutyl ether 2191.55
    2,6-dimethyl-4-heptanol 769.63
    DEF 2377.64
    dimethyl isosorbide 1367.43
    tetrachloroethylene 2572.85
    eugenol 580.94
    triacetin 887.03
    span 80 791.4
    1,4-butanediol 316.93
    1,1-dichloroethane 3662.46
    2-methyl-1-pentanol 1125.11
    methyl formate 516.55
    2-methyl-1-butanol 1368.4
    n-decane 240.11
    butyronitrile 2368.31
    3,7-dimethyl-1-octanol 754.88
    1-chlorooctane 752.39
    1-chlorotetradecane 267.81
    n-nonane 272.26
    undecane 161.36
    tert-butylcyclohexane 322.94
    cyclooctane 589.6
    cyclopentanol 1240.44
    tetrahydropyran 7465.65
    tert-amyl methyl ether 1864.62
    2,5,8-trioxanonane 1553.89
    1-hexene 2399.5
    2-isopropoxyethanol 1038.58
    2,2,2-trifluoroethanol 183.21
    methyl butyrate 1763.0

    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