3-Pentylthiophene

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  • Identifiers

    CAS number
    102871-31-8

    Molecular formula
    C9H14S

    SMILES
    CCCCCC1=CSC=C1

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Green 63.78%
    Fatty 61.97%
    Meaty 52.86%
    Roasted 51.52%
    Fruity 48.43%
    Sulfurous 44.74%
    Vegetable 42.65%
    Tropical 42.18%
    Savory 39.83%
    Floral 38.19%

     

    Flavor
    Fruity 69.57%
    Green 65.19%
    Fatty 57.03%
    Nutty 43.95%
    Floral 42.59%
    Earthy 39.7%
    Meaty 38.11%
    Vegetable 36.63%
    Sweet 35.43%
    Roasted 34.41%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    7.32 (neutral)

    Molecular weight
    154.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    207°C

    Flash point

    • 62.38 ˚C est.

  • Synonyms

    • 3-Pentylthiophene
    • 102871-31-8
    • Thiophene, 3-pentyl-
    • 3-Amylthiophene
    • UNII-615FDD13VG
    • 615FDD13VG
    • DTXSID80571783
    • RefChem:95282
    • DTXCID00522555
    • 691-511-3
    • 3-n-pentylthiophene
    • MFCD00143182
    • SCHEMBL247352
    • SCHEMBL869295
    • SCHEMBL1978142
    • SCHEMBL2096400
    • SCHEMBL5376893
    • SCHEMBL8508069
    • SCHEMBL27457533
    • PIQKSZYJGUXAQF-UHFFFAOYSA-N
    • GEO-02096
    • MFCD26958735
    • AKOS015839661
    • GS-0668
    • s12032
    • SY052599
    • P1127
    • Q27263297
    • 110851-62-2
    • 102871-31-8

  • Applications

    3-Pentylthiophene (CAS 102871-31-8) serves as a specialty intermediate and building block across several industries: as a fragrance ingredient in perfumery and personal care; as a flavor/aroma constituent in taste formulations; as a monomer or precursor for conducting polymers such as polythiophenes used in organic electronics, sensors, and conductive coatings; as an intermediate in pharmaceutical/chemical research; and as a component in specialty coatings and conductive inks for printed electronics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1236.3
    methanol 641.18
    isopropanol 899.25
    water 0.02
    ethyl acetate 2951.16
    n-propanol 1093.75
    acetone 3718.92
    n-butanol 1292.4
    acetonitrile 1183.24
    DMF 1283.17
    toluene 2521.99
    isobutanol 834.75
    1,4-dioxane 5023.22
    methyl acetate 1621.8
    THF 5593.07
    2-butanone 2640.28
    n-pentanol 918.43
    sec-butanol 866.04
    n-hexane 687.89
    ethylene glycol 88.2
    NMP 970.83
    cyclohexane 1475.42
    DMSO 1795.53
    n-butyl acetate 3538.52
    n-octanol 411.1
    chloroform 3644.12
    n-propyl acetate 1558.74
    acetic acid 597.54
    dichloromethane 3540.11
    cyclohexanone 3593.8
    propylene glycol 175.36
    isopropyl acetate 1698.07
    DMAc 954.39
    2-ethoxyethanol 1063.6
    isopentanol 1149.2
    n-heptane 640.25
    ethyl formate 794.83
    1,2-dichloroethane 3320.28
    n-hexanol 1652.21
    2-methoxyethanol 1482.16
    isobutyl acetate 989.63
    tetrachloromethane 728.07
    n-pentyl acetate 930.49
    transcutol 4435.74
    n-heptanol 438.5
    ethylbenzene 734.85
    MIBK 1372.05
    2-propoxyethanol 1970.1
    tert-butanol 1168.04
    MTBE 2654.17
    2-butoxyethanol 717.84
    propionic acid 537.05
    o-xylene 768.67
    formic acid 67.41
    diethyl ether 4753.03
    m-xylene 989.66
    p-xylene 768.5
    chlorobenzene 1674.41
    dimethyl carbonate 385.86
    n-octane 155.15
    formamide 142.6
    cyclopentanone 2856.25
    2-pentanone 2829.13
    anisole 1185.44
    cyclopentyl methyl ether 2903.52
    gamma-butyrolactone 1820.01
    1-methoxy-2-propanol 1125.2
    pyridine 3774.33
    3-pentanone 1984.39
    furfural 1366.73
    n-dodecane 79.84
    diethylene glycol 740.19
    diisopropyl ether 1198.42
    tert-amyl alcohol 939.16
    acetylacetone 2098.71
    n-hexadecane 98.99
    acetophenone 834.38
    methyl propionate 1437.94
    isopentyl acetate 2325.21
    trichloroethylene 4267.63
    n-nonanol 383.19
    cyclohexanol 1311.67
    benzyl alcohol 667.48
    2-ethylhexanol 1096.35
    isooctanol 379.03
    dipropyl ether 3012.03
    1,2-dichlorobenzene 1132.45
    ethyl lactate 281.5
    propylene carbonate 1050.42
    n-methylformamide 462.88
    2-pentanol 929.68
    n-pentane 613.37
    1-propoxy-2-propanol 1596.02
    1-methoxy-2-propyl acetate 1949.37
    2-(2-methoxypropoxy) propanol 589.73
    mesitylene 558.5
    ε-caprolactone 2102.13
    p-cymene 479.94
    epichlorohydrin 3101.2
    1,1,1-trichloroethane 2662.79
    2-aminoethanol 252.19
    morpholine-4-carbaldehyde 1651.47
    sulfolane 1530.17
    2,2,4-trimethylpentane 187.06
    2-methyltetrahydrofuran 4273.78
    n-hexyl acetate 1046.78
    isooctane 184.11
    2-(2-butoxyethoxy)ethanol 921.41
    sec-butyl acetate 1030.5
    tert-butyl acetate 1681.72
    decalin 327.55
    glycerin 218.16
    diglyme 2182.12
    acrylic acid 340.09
    isopropyl myristate 421.03
    n-butyric acid 1257.6
    acetyl acetate 1177.35
    di(2-ethylhexyl) phthalate 277.43
    ethyl propionate 1064.19
    nitromethane 1105.92
    1,2-diethoxyethane 3642.46
    benzonitrile 1004.06
    trioctyl phosphate 202.12
    1-bromopropane 2736.31
    gamma-valerolactone 2886.5
    n-decanol 283.71
    triethyl phosphate 389.11
    4-methyl-2-pentanol 511.74
    propionitrile 1155.06
    vinylene carbonate 792.99
    1,1,2-trichlorotrifluoroethane 1144.29
    DMS 675.14
    cumene 346.94
    2-octanol 282.35
    2-hexanone 1899.8
    octyl acetate 461.37
    limonene 966.77
    1,2-dimethoxyethane 2728.32
    ethyl orthosilicate 451.8
    tributyl phosphate 286.33
    diacetone alcohol 1004.62
    N,N-dimethylaniline 584.32
    acrylonitrile 910.9
    aniline 1371.82
    1,3-propanediol 567.94
    bromobenzene 2140.39
    dibromomethane 2794.09
    1,1,2,2-tetrachloroethane 3076.48
    2-methyl-cyclohexyl acetate 859.41
    tetrabutyl urea 393.23
    diisobutyl methanol 577.32
    2-phenylethanol 968.99
    styrene 1164.52
    dioctyl adipate 493.4
    dimethyl sulfate 407.57
    ethyl butyrate 1792.17
    methyl lactate 282.07
    butyl lactate 407.21
    diethyl carbonate 807.1
    propanediol butyl ether 435.59
    triethyl orthoformate 1047.79
    p-tert-butyltoluene 470.31
    methyl 4-tert-butylbenzoate 465.01
    morpholine 4625.1
    tert-butylamine 1004.01
    n-dodecanol 226.7
    dimethoxymethane 1821.26
    ethylene carbonate 878.78
    cyrene 441.1
    2-ethoxyethyl acetate 1275.85
    2-ethylhexyl acetate 1907.43
    1,2,4-trichlorobenzene 1174.21
    4-methylpyridine 3117.95
    dibutyl ether 1594.7
    2,6-dimethyl-4-heptanol 577.32
    DEF 1900.76
    dimethyl isosorbide 1067.68
    tetrachloroethylene 2175.92
    eugenol 434.32
    triacetin 677.34
    span 80 562.01
    1,4-butanediol 206.75
    1,1-dichloroethane 2818.32
    2-methyl-1-pentanol 801.79
    methyl formate 385.24
    2-methyl-1-butanol 979.44
    n-decane 161.59
    butyronitrile 1726.51
    3,7-dimethyl-1-octanol 517.01
    1-chlorooctane 527.79
    1-chlorotetradecane 194.34
    n-nonane 181.42
    undecane 107.2
    tert-butylcyclohexane 252.49
    cyclooctane 479.66
    cyclopentanol 942.12
    tetrahydropyran 6609.57
    tert-amyl methyl ether 1471.23
    2,5,8-trioxanonane 1173.7
    1-hexene 1857.32
    2-isopropoxyethanol 766.48
    2,2,2-trifluoroethanol 124.5
    methyl butyrate 1371.36

    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