3-Heptylthiophene

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  • Identifiers

    CAS number
    65016-61-7

    Molecular formula
    C11H18S

    SMILES
    CCCCCCCC1=CSC=C1

    Safety labels

  • Odor profile

    Fragrance
    Fatty 67.21%
    Green 65.21%
    Meaty 54.44%
    Roasted 45.36%
    Vegetable 43.64%
    Sulfurous 40.77%
    Savory 39.01%
    Tropical 38.17%
    Oily 37.36%
    Earthy 37.07%

     

    Flavor
    Fatty 50.42%
    Green 50.33%
    Fruity 50.31%
    Floral 33.56%
    Waxy 32.38%
    Nutty 32.0%
    Earthy 29.98%
    Roasted 28.66%
    Meaty 28.46%
    Fat 28.29%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    7.47 (neutral)

    Molecular weight
    182.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    245°C

    Flash point

    • 77.25 ˚C est.

  • Synonyms

    • 3-Heptylthiophene
    • 65016-61-7
    • 3-N-Heptylthiophene
    • Thiophene, 3-heptyl-
    • UNII-27B6L18UYC
    • 27B6L18UYC
    • IUUMHORDQCAXQU-UHFFFAOYSA-
    • DTXSID80340734
    • RefChem:94021
    • DTXCID00291815
    • InChI=1/C11H18S/c1-2-3-4-5-6-7-11-8-9-12-10-11/h8-10H,2-7H2,1H3
    • IUUMHORDQCAXQU-UHFFFAOYSA-N
    • MFCD00130131
    • C11H18S
    • SCHEMBL151264
    • SCHEMBL2961831
    • SCHEMBL9243207
    • SCHEMBL16289360
    • SCHEMBL27738145
    • GEO-01477
    • MFCD26958736
    • AKOS015839911
    • 110851-63-3
    • LS-12827
    • H0722
    • T72775
    • Q27254198
    • 65016-61-7

  • Applications

    3-Heptylthiophene (CAS 65016-61-7) is commonly used as a synthetic intermediate and building block for polythiophene-based conducting polymers and related organic electronic materials; accordingly, it is employed in the preparation of monomers for poly(3-alkylthiophene) derivatives used in organic electronics, including conductive polymers for OFETs and organic photovoltaics, and in formulations for conductive inks and coatings; the compound may also be evaluated as an odor-active component in fragrance chemistry due to the thiophene ring; it serves as an intermediate in the synthesis of specialty chemicals; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1084.94
    methanol 460.36
    isopropanol 1004.74
    water 0.01
    ethyl acetate 3403.15
    n-propanol 1044.49
    acetone 4117.98
    n-butanol 1256.48
    acetonitrile 1064.78
    DMF 1270.23
    toluene 2438.31
    isobutanol 865.68
    1,4-dioxane 5251.29
    methyl acetate 1811.12
    THF 6675.69
    2-butanone 3288.87
    n-pentanol 955.64
    sec-butanol 1008.22
    n-hexane 961.66
    ethylene glycol 53.39
    NMP 949.75
    cyclohexane 1816.19
    DMSO 2110.77
    n-butyl acetate 4865.54
    n-octanol 526.55
    chloroform 3837.06
    n-propyl acetate 2191.45
    acetic acid 462.01
    dichloromethane 4254.16
    cyclohexanone 4529.33
    propylene glycol 140.05
    isopropyl acetate 2246.44
    DMAc 1098.16
    2-ethoxyethanol 1186.03
    isopentanol 1231.15
    n-heptane 989.37
    ethyl formate 811.56
    1,2-dichloroethane 4103.72
    n-hexanol 1850.45
    2-methoxyethanol 1381.55
    isobutyl acetate 1496.84
    tetrachloromethane 744.53
    n-pentyl acetate 1368.96
    transcutol 5416.23
    n-heptanol 536.32
    ethylbenzene 883.35
    MIBK 1935.96
    2-propoxyethanol 2247.0
    tert-butanol 1383.68
    MTBE 3675.66
    2-butoxyethanol 843.43
    propionic acid 490.3
    o-xylene 874.83
    formic acid 35.57
    diethyl ether 5802.23
    m-xylene 1111.31
    p-xylene 930.11
    chlorobenzene 1753.56
    dimethyl carbonate 382.18
    n-octane 264.69
    formamide 86.91
    cyclopentanone 3420.48
    2-pentanone 3665.21
    anisole 1368.69
    cyclopentyl methyl ether 3617.36
    gamma-butyrolactone 1964.66
    1-methoxy-2-propanol 1280.96
    pyridine 3704.12
    3-pentanone 2499.26
    furfural 1317.64
    n-dodecane 122.85
    diethylene glycol 703.87
    diisopropyl ether 1706.63
    tert-amyl alcohol 1084.19
    acetylacetone 2758.87
    n-hexadecane 151.88
    acetophenone 970.88
    methyl propionate 1648.7
    isopentyl acetate 3246.56
    trichloroethylene 4713.73
    n-nonanol 498.1
    cyclohexanol 1433.54
    benzyl alcohol 676.3
    2-ethylhexanol 1425.86
    isooctanol 510.99
    dipropyl ether 4648.63
    1,2-dichlorobenzene 1243.9
    ethyl lactate 345.52
    propylene carbonate 1137.87
    n-methylformamide 360.09
    2-pentanol 1100.33
    n-pentane 690.89
    1-propoxy-2-propanol 2095.19
    1-methoxy-2-propyl acetate 2484.14
    2-(2-methoxypropoxy) propanol 722.34
    mesitylene 676.41
    ε-caprolactone 2557.56
    p-cymene 641.03
    epichlorohydrin 3769.09
    1,1,1-trichloroethane 3249.43
    2-aminoethanol 183.95
    morpholine-4-carbaldehyde 1720.4
    sulfolane 1873.54
    2,2,4-trimethylpentane 233.52
    2-methyltetrahydrofuran 5386.27
    n-hexyl acetate 1476.82
    isooctane 246.87
    2-(2-butoxyethoxy)ethanol 1143.73
    sec-butyl acetate 1531.86
    tert-butyl acetate 2443.57
    decalin 440.75
    glycerin 168.23
    diglyme 2759.78
    acrylic acid 263.68
    isopropyl myristate 600.04
    n-butyric acid 1322.03
    acetyl acetate 1368.99
    di(2-ethylhexyl) phthalate 341.16
    ethyl propionate 1476.11
    nitromethane 937.54
    1,2-diethoxyethane 5155.3
    benzonitrile 977.08
    trioctyl phosphate 267.3
    1-bromopropane 3638.95
    gamma-valerolactone 3202.45
    n-decanol 368.39
    triethyl phosphate 535.87
    4-methyl-2-pentanol 634.14
    propionitrile 1097.2
    vinylene carbonate 794.95
    1,1,2-trichlorotrifluoroethane 1200.14
    DMS 798.96
    cumene 460.01
    2-octanol 378.42
    2-hexanone 2633.66
    octyl acetate 638.15
    limonene 1373.37
    1,2-dimethoxyethane 3447.94
    ethyl orthosilicate 625.29
    tributyl phosphate 384.26
    diacetone alcohol 1410.1
    N,N-dimethylaniline 715.03
    acrylonitrile 818.28
    aniline 1238.43
    1,3-propanediol 453.92
    bromobenzene 2331.57
    dibromomethane 3401.5
    1,1,2,2-tetrachloroethane 3720.22
    2-methyl-cyclohexyl acetate 1200.95
    tetrabutyl urea 526.51
    diisobutyl methanol 815.4
    2-phenylethanol 1010.36
    styrene 1291.22
    dioctyl adipate 685.63
    dimethyl sulfate 449.76
    ethyl butyrate 2622.98
    methyl lactate 292.78
    butyl lactate 544.54
    diethyl carbonate 1065.58
    propanediol butyl ether 495.59
    triethyl orthoformate 1430.95
    p-tert-butyltoluene 613.39
    methyl 4-tert-butylbenzoate 590.95
    morpholine 4996.47
    tert-butylamine 1141.08
    n-dodecanol 295.54
    dimethoxymethane 2125.45
    ethylene carbonate 900.36
    cyrene 501.66
    2-ethoxyethyl acetate 1693.32
    2-ethylhexyl acetate 2677.13
    1,2,4-trichlorobenzene 1268.49
    4-methylpyridine 3182.33
    dibutyl ether 2513.04
    2,6-dimethyl-4-heptanol 815.4
    DEF 2274.1
    dimethyl isosorbide 1361.06
    tetrachloroethylene 2286.25
    eugenol 502.26
    triacetin 907.59
    span 80 667.7
    1,4-butanediol 181.36
    1,1-dichloroethane 3510.09
    2-methyl-1-pentanol 926.18
    methyl formate 301.36
    2-methyl-1-butanol 1026.33
    n-decane 264.97
    butyronitrile 1846.57
    3,7-dimethyl-1-octanol 724.13
    1-chlorooctane 791.93
    1-chlorotetradecane 290.13
    n-nonane 309.18
    undecane 168.44
    tert-butylcyclohexane 350.53
    cyclooctane 628.17
    cyclopentanol 975.23
    tetrahydropyran 8037.84
    tert-amyl methyl ether 1986.06
    2,5,8-trioxanonane 1466.59
    1-hexene 2616.79
    2-isopropoxyethanol 990.72
    2,2,2-trifluoroethanol 92.35
    methyl butyrate 1936.89

    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