5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene

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  • Identifiers

    CAS number
    17257-06-6

    Molecular formula
    C13H10S2

    SMILES
    CC#CC1=CC=C(S1)C2=CC=C(S2)C=C

    Safety labels

  • Odor profile

    Fragrance
    Meaty 54.75%
    Roasted 50.01%
    Sulfurous 45.01%
    Nutty 39.96%
    Burnt 39.6%
    Coffee 36.97%
    Cooked 31.2%
    Spicy 31.0%
    Savory 30.86%
    Fruity 30.4%

     

    Flavor
    Roasted 45.35%
    Nutty 43.98%
    Bitter 33.84%
    Cooked 29.58%
    Roast 28.78%
    Coffee 28.71%
    Meaty 26.17%
    Chocolate 25.7%
    Popcorn 25.02%
    Cocoa 24.97%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    5.13 (weak acid)

    Molecular weight
    230.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    398°C

    Flash point

    • 143.5 ˚C est.

  • Synonyms

    • 5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene
    • CHEBI:174177
    • DTXSID601251963
    • 17257-06-6
    • 5-Ethenyl-5'-(1-propynyl)-2,2'-bithiophene
    • 2-ethenyl-5-(5-prop-1-ynylthiophen-2-yl)thiophene
    • 5-ETHENYL-5'-(PROP-1-YN-1-YL)-2,2'-BITHIOPHENE
    • 5-Ethenyl-5a(2)-(1-propyn-1-yl)-2,2a(2)-bithiophene
    • 17257-06-6

  • Applications

    5-(1-Propynyl)-5'-vinyl-2,2'-bithiophene, CAS 17257-06-6, is a building block used in the field of conjugated organic materials; it is commonly evaluated as a monomer or precursor for the synthesis of poly(bithiophene) for applications in electronics and thiophene-based material technologies. Because of the vinyl and propynyl substituents, the compound enables incorporation into conductive inks and coatings that can polymerize, supporting coatings/inks and electronic applications such as OLEDs and OPVs. It is also regarded as an important precursor in the synthesis of thiophene-based materials for sensors and electrochemical devices. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 32.6
    methanol 24.23
    isopropanol 24.68
    water 0.01
    ethyl acetate 163.68
    n-propanol 33.12
    acetone 238.06
    n-butanol 38.93
    acetonitrile 58.85
    DMF 576.32
    toluene 173.65
    isobutanol 28.78
    1,4-dioxane 460.2
    methyl acetate 175.0
    THF 615.7
    2-butanone 208.53
    n-pentanol 41.22
    sec-butanol 31.4
    n-hexane 9.35
    ethylene glycol 11.17
    NMP 530.69
    cyclohexane 22.4
    DMSO 291.2
    n-butyl acetate 151.19
    n-octanol 27.9
    chloroform 390.03
    n-propyl acetate 134.59
    acetic acid 58.12
    dichloromethane 384.44
    cyclohexanone 353.68
    propylene glycol 17.71
    isopropyl acetate 133.76
    DMAc 495.31
    2-ethoxyethanol 105.18
    isopentanol 46.61
    n-heptane 13.16
    ethyl formate 78.05
    1,2-dichloroethane 290.25
    n-hexanol 53.13
    2-methoxyethanol 148.6
    isobutyl acetate 121.24
    tetrachloromethane 43.37
    n-pentyl acetate 99.19
    transcutol 429.84
    n-heptanol 30.55
    ethylbenzene 83.57
    MIBK 142.07
    2-propoxyethanol 140.15
    tert-butanol 47.62
    MTBE 130.67
    2-butoxyethanol 83.47
    propionic acid 45.6
    o-xylene 89.63
    formic acid 13.72
    diethyl ether 126.38
    m-xylene 96.76
    p-xylene 95.94
    chlorobenzene 217.9
    dimethyl carbonate 140.48
    n-octane 6.31
    formamide 37.32
    cyclopentanone 470.5
    2-pentanone 184.97
    anisole 245.11
    cyclopentyl methyl ether 251.67
    gamma-butyrolactone 376.64
    1-methoxy-2-propanol 118.03
    pyridine 363.63
    3-pentanone 174.58
    furfural 406.17
    n-dodecane 6.57
    diethylene glycol 93.25
    diisopropyl ether 61.84
    tert-amyl alcohol 51.73
    acetylacetone 322.95
    n-hexadecane 7.99
    acetophenone 215.62
    methyl propionate 159.01
    isopentyl acetate 157.88
    trichloroethylene 675.62
    n-nonanol 31.96
    cyclohexanol 64.62
    benzyl alcohol 126.88
    2-ethylhexanol 56.45
    isooctanol 33.13
    dipropyl ether 97.41
    1,2-dichlorobenzene 210.97
    ethyl lactate 64.26
    propylene carbonate 213.15
    n-methylformamide 93.0
    2-pentanol 33.06
    n-pentane 7.94
    1-propoxy-2-propanol 105.44
    1-methoxy-2-propyl acetate 229.83
    2-(2-methoxypropoxy) propanol 147.46
    mesitylene 67.47
    ε-caprolactone 266.01
    p-cymene 59.63
    epichlorohydrin 522.6
    1,1,1-trichloroethane 240.31
    2-aminoethanol 21.24
    morpholine-4-carbaldehyde 566.38
    sulfolane 453.41
    2,2,4-trimethylpentane 9.98
    2-methyltetrahydrofuran 320.47
    n-hexyl acetate 117.11
    isooctane 8.99
    2-(2-butoxyethoxy)ethanol 166.07
    sec-butyl acetate 122.96
    tert-butyl acetate 184.63
    decalin 22.86
    glycerin 39.69
    diglyme 378.79
    acrylic acid 54.33
    isopropyl myristate 70.75
    n-butyric acid 78.76
    acetyl acetate 143.79
    di(2-ethylhexyl) phthalate 73.81
    ethyl propionate 129.42
    nitromethane 199.71
    1,2-diethoxyethane 216.84
    benzonitrile 162.89
    trioctyl phosphate 43.37
    1-bromopropane 124.15
    gamma-valerolactone 577.87
    n-decanol 27.77
    triethyl phosphate 83.99
    4-methyl-2-pentanol 34.04
    propionitrile 67.36
    vinylene carbonate 225.37
    1,1,2-trichlorotrifluoroethane 326.42
    DMS 201.89
    cumene 57.34
    2-octanol 24.63
    2-hexanone 152.34
    octyl acetate 75.77
    limonene 85.02
    1,2-dimethoxyethane 319.06
    ethyl orthosilicate 82.77
    tributyl phosphate 58.88
    diacetone alcohol 158.1
    N,N-dimethylaniline 151.56
    acrylonitrile 97.34
    aniline 134.36
    1,3-propanediol 39.92
    bromobenzene 268.49
    dibromomethane 225.65
    1,1,2,2-tetrachloroethane 420.63
    2-methyl-cyclohexyl acetate 138.35
    tetrabutyl urea 88.43
    diisobutyl methanol 46.17
    2-phenylethanol 126.87
    styrene 124.89
    dioctyl adipate 108.62
    dimethyl sulfate 252.43
    ethyl butyrate 128.99
    methyl lactate 81.02
    butyl lactate 72.14
    diethyl carbonate 95.46
    propanediol butyl ether 63.15
    triethyl orthoformate 109.41
    p-tert-butyltoluene 62.48
    methyl 4-tert-butylbenzoate 147.4
    morpholine 371.93
    tert-butylamine 32.1
    n-dodecanol 24.64
    dimethoxymethane 331.0
    ethylene carbonate 163.72
    cyrene 200.93
    2-ethoxyethyl acetate 197.25
    2-ethylhexyl acetate 145.93
    1,2,4-trichlorobenzene 267.19
    4-methylpyridine 322.21
    dibutyl ether 80.36
    2,6-dimethyl-4-heptanol 46.17
    DEF 257.6
    dimethyl isosorbide 306.94
    tetrachloroethylene 233.82
    eugenol 152.32
    triacetin 175.72
    span 80 108.66
    1,4-butanediol 21.39
    1,1-dichloroethane 194.93
    2-methyl-1-pentanol 52.68
    methyl formate 97.31
    2-methyl-1-butanol 43.2
    n-decane 9.01
    butyronitrile 73.05
    3,7-dimethyl-1-octanol 44.06
    1-chlorooctane 39.92
    1-chlorotetradecane 23.51
    n-nonane 7.63
    undecane 7.51
    tert-butylcyclohexane 20.16
    cyclooctane 11.3
    cyclopentanol 69.58
    tetrahydropyran 296.81
    tert-amyl methyl ether 120.27
    2,5,8-trioxanonane 288.28
    1-hexene 39.27
    2-isopropoxyethanol 91.41
    2,2,2-trifluoroethanol 33.28
    methyl butyrate 152.14

    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