5-(3-Buten-1-ynyl)-2,2'-bithiophene

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  • Identifiers

    CAS number
    1134-61-8

    Molecular formula
    C12H8S2

    SMILES
    C=CC#CC1=CC=C(S1)C2=CC=CS2

  • Odor profile

    Meaty 49.04%
    Sulfurous 43.7%
    Roasted 43.68%
    Nutty 40.14%
    Burnt 37.65%
    Coffee 33.35%
    Spicy 31.66%
    Savory 31.08%
    Cooked 29.8%
    Beefy 28.22%

    Scent© AI

  • Properties

    XLogP3-AA
    4.2

    Molecular weight
    216.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    370°C

    Flash point est.
    139.39 ˚C

  • Synonyms

    • 5-(3-Buten-1-ynyl)-2,2'-bithiophene
    • 1134-61-8
    • 2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene
    • 5-(3-Buten-1-ynyl)-2,2'-bithienyl
    • CHEBI:2015
    • 2,2'-Bithiophene, 5-(3-buten-1-yn-1-yl)-
    • 2,2'-Bithiophene, 5-(3-buten-1-ynyl)-
    • 5-but-3-en-1-yn-1-yl-2,2'-bithiophene
    • 5-(but-3-en-1-ynyl)-2,2'-bithiophene
    • 5-(but-3-en-1-yn-1-yl)-2,2'-bithiophene
    • MEGxp0_001541
    • SCHEMBL4785589
    • CHEMBL2252901
    • DTXSID70150400
    • LMFA12000351
    • 5-(3-buten-1-ynyl)-2,2/'-bithiophene
    • 5-(But-3-ene-1-ynyl)-2,2'-bithienyl
    • 5-But-3-en-1-ynyl-[2,2']bithiophenyl
    • NS00094765
    • C08397
    • Q27105545
    • InChI=1/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27.22
    methanol 21.33
    isopropanol 18.15
    water 0.01
    ethyl acetate 128.69
    n-propanol 24.22
    acetone 225.84
    n-butanol 29.23
    acetonitrile 55.14
    DMF 458.51
    toluene 141.04
    isobutanol 21.71
    1,4-dioxane 312.24
    methyl acetate 140.64
    THF 519.31
    2-butanone 182.79
    n-pentanol 35.84
    sec-butanol 23.24
    n-hexane 9.47
    ethylene glycol 11.68
    NMP 384.04
    cyclohexane 18.42
    DMSO 304.2
    n-butyl acetate 139.55
    n-octanol 33.28
    chloroform 302.12
    n-propyl acetate 124.99
    acetic acid 44.45
    dichloromethane 332.83
    cyclohexanone 307.94
    propylene glycol 15.69
    isopropyl acetate 105.08
    DMAc 378.95
    2-ethoxyethanol 90.49
    isopentanol 35.85
    n-heptane 15.62
    ethyl formate 69.16
    1,2-dichloroethane 249.98
    n-hexanol 48.27
    2-methoxyethanol 116.01
    isobutyl acetate 108.35
    tetrachloromethane 32.17
    n-pentyl acetate 96.54
    transcutol 425.04
    n-heptanol 29.88
    ethylbenzene 75.1
    MIBK 122.84
    2-propoxyethanol 119.91
    tert-butanol 32.5
    MTBE 86.28
    2-butoxyethanol 74.66
    propionic acid 36.5
    o-xylene 74.83
    formic acid 9.71
    diethyl ether 92.28
    m-xylene 84.76
    p-xylene 83.4
    chlorobenzene 177.84
    dimethyl carbonate 115.26
    n-octane 9.12
    formamide 27.32
    cyclopentanone 423.14
    2-pentanone 162.19
    anisole 204.49
    cyclopentyl methyl ether 199.21
    gamma-butyrolactone 311.36
    1-methoxy-2-propanol 93.03
    pyridine 290.61
    3-pentanone 142.6
    furfural 343.6
    n-dodecane 9.78
    diethylene glycol 86.17
    diisopropyl ether 46.08
    tert-amyl alcohol 36.2
    acetylacetone 282.49
    n-hexadecane 11.67
    acetophenone 191.68
    methyl propionate 131.58
    isopentyl acetate 133.6
    trichloroethylene 553.78
    n-nonanol 36.41
    cyclohexanol 51.5
    benzyl alcohol 105.55
    2-ethylhexanol 53.34
    isooctanol 31.79
    dipropyl ether 92.77
    1,2-dichlorobenzene 170.82
    ethyl lactate 60.76
    propylene carbonate 174.78
    n-methylformamide 81.11
    2-pentanol 26.66
    n-pentane 7.08
    1-propoxy-2-propanol 97.73
    1-methoxy-2-propyl acetate 188.87
    2-(2-methoxypropoxy) propanol 130.72
    mesitylene 58.25
    ε-caprolactone 219.07
    p-cymene 57.06
    epichlorohydrin 435.15
    1,1,1-trichloroethane 184.62
    2-aminoethanol 16.95
    morpholine-4-carbaldehyde 439.18
    sulfolane 401.08
    2,2,4-trimethylpentane 8.57
    2-methyltetrahydrofuran 243.13
    n-hexyl acetate 117.22
    isooctane 8.17
    2-(2-butoxyethoxy)ethanol 155.69
    sec-butyl acetate 102.72
    tert-butyl acetate 143.75
    decalin 22.24
    glycerin 35.1
    diglyme 350.13
    acrylic acid 43.31
    isopropyl myristate 68.71
    n-butyric acid 61.64
    acetyl acetate 111.06
    di(2-ethylhexyl) phthalate 65.19
    ethyl propionate 112.61
    nitromethane 155.06
    1,2-diethoxyethane 198.33
    benzonitrile 144.2
    trioctyl phosphate 42.07
    1-bromopropane 103.78
    gamma-valerolactone 475.37
    n-decanol 31.87
    triethyl phosphate 68.67
    4-methyl-2-pentanol 28.06
    propionitrile 55.13
    vinylene carbonate 180.37
    1,1,2-trichlorotrifluoroethane 247.03
    DMS 176.51
    cumene 54.19
    2-octanol 26.71
    2-hexanone 142.17
    octyl acetate 74.59
    limonene 79.26
    1,2-dimethoxyethane 261.83
    ethyl orthosilicate 66.7
    tributyl phosphate 54.99
    diacetone alcohol 134.14
    N,N-dimethylaniline 126.71
    acrylonitrile 86.71
    aniline 103.97
    1,3-propanediol 30.58
    bromobenzene 221.1
    dibromomethane 189.02
    1,1,2,2-tetrachloroethane 347.03
    2-methyl-cyclohexyl acetate 118.85
    tetrabutyl urea 85.72
    diisobutyl methanol 43.85
    2-phenylethanol 105.77
    styrene 107.5
    dioctyl adipate 100.46
    dimethyl sulfate 207.17
    ethyl butyrate 119.3
    methyl lactate 71.58
    butyl lactate 69.68
    diethyl carbonate 85.12
    propanediol butyl ether 65.22
    triethyl orthoformate 93.3
    p-tert-butyltoluene 57.55
    methyl 4-tert-butylbenzoate 127.11
    morpholine 256.47
    tert-butylamine 22.27
    n-dodecanol 28.47
    dimethoxymethane 268.53
    ethylene carbonate 129.87
    cyrene 166.96
    2-ethoxyethyl acetate 173.47
    2-ethylhexyl acetate 121.24
    1,2,4-trichlorobenzene 205.85
    4-methylpyridine 242.26
    dibutyl ether 88.38
    2,6-dimethyl-4-heptanol 43.85
    DEF 202.38
    dimethyl isosorbide 259.62
    tetrachloroethylene 190.18
    eugenol 134.21
    triacetin 157.96
    span 80 100.65
    1,4-butanediol 19.48
    1,1-dichloroethane 156.34
    2-methyl-1-pentanol 42.49
    methyl formate 87.86
    2-methyl-1-butanol 32.07
    n-decane 13.51
    butyronitrile 62.91
    3,7-dimethyl-1-octanol 45.64
    1-chlorooctane 46.39
    1-chlorotetradecane 27.32
    n-nonane 11.83
    undecane 11.24
    tert-butylcyclohexane 19.5
    cyclooctane 10.11
    cyclopentanol 54.78
    tetrahydropyran 216.18
    tert-amyl methyl ether 85.83
    2,5,8-trioxanonane 254.37
    1-hexene 37.93
    2-isopropoxyethanol 78.61
    2,2,2-trifluoroethanol 23.11
    methyl butyrate 141.79

    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

Botanical

Name CAS Botanical Proportion
Tagetes (USA) 2 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.15%