1,3,5,11-Tridecatetraene-7,9-diyne, (E,E,E)-

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  • Identifiers

    CAS number
    17091-00-8

    Molecular formula
    C13H12

    SMILES
    C/C=C/C#CC#C/C=C/C=C/C=C

    Safety labels

  • Odor profile

    Fragrance
    Green 52.58%
    Sweet 50.99%
    Spicy 47.26%
    Floral 42.49%
    Fruity 32.43%
    Cinnamon 31.5%
    Tropical 30.56%
    Citrus 26.92%
    Metallic 26.72%
    Fresh 25.85%

     

    Flavor
    Bitter 30.91%
    Oriental 21.68%
    Nitrile 21.47%
    Mouldy 17.18%
    Rotten 17.16%
    Ocimene 17.1%
    Pumpkin 17.0%
    Low 16.89%
    Diterpene 16.8%
    Red hots 16.78%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    5.4 (weak acid)

    Molecular weight
    168.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    293°C

    Flash point

    • 126.21 ˚C est.

  • Synonyms

    • 17091-00-8
    • DTXSID001257882
    • 1,3,5,11-Tridecatetraene-7,9-diyne, (E,E,E)-
    • RefChem:1052532
    • DTXCID401688617
    • (3E,5E,11E)-trideca-1,3,5,11-tetraen-7,9-diyne
    • 1,3,5,11-Tridecatriene-7,9-diyne, (E,E,E)-
    • (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne
    • 1,3,5,11-Tridecatetraene-7,9-diyne
    • 1,3,5,11-Tridecatetraene-7,9-diyne isomer # 2
    • 3,6-Bis[trichloromethyl]pyridazine
    • 1,3(E),5(E),11(E)-Tridecatetraen-7,9-diyne
    • 5-[p-Chlorobenzylidenamino]-2,4-dichlorobenzoic acid
    • SCHEMBL9489130
    • ASVIELUINMCNMW-FSNIPRKGSA-N
    • CHEBI:172101
    • 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne
    • (3E,5E,11E)-Trideca-1,3,5,11-tetraene-7,9-diyne
    • 2,4-Dichloro-5-([(E)-(4-chlorophenyl)methylidene]amino)benzoic acid
    • 17091-00-8

  • Applications

    1,3,5,11-Tridecatetraene-7,9-diyne, (E,E,E)- (CAS 17091-00-8) is primarily used as a synthetic building block and chemical intermediate in organic synthesis, serving in the preparation of extended conjugated systems. In materials science, it may be employed as a precursor to conjugated polymers and optoelectronic components, including diacetylene/polyacetylene-based materials for research and development of electronic or photonic devices. The conjugated diyne/polyene motif can function in studies of nonlinear optical materials and color-changing (chromogenic) sensors, where polymerizable diynes form responsive networks. In coatings and inks, it can act as a reactive monomer or crosslinkable unit to impart UV-curable or adhesive properties for specialty coatings. It is also encountered in academic and industrial settings as a reagent in the exploration of liquid-crystal and other advanced-material systems, where controlled assembly of polyene–diynes tunes electronic or optical behavior. Its use is typically limited to research and development contexts, and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 618.82
    methanol 432.35
    isopropanol 357.61
    water 0.01
    ethyl acetate 2386.26
    n-propanol 458.77
    acetone 2413.84
    n-butanol 462.44
    acetonitrile 878.68
    DMF 1880.26
    toluene 1151.09
    isobutanol 321.25
    1,4-dioxane 1925.29
    methyl acetate 1448.63
    THF 3511.95
    2-butanone 1906.58
    n-pentanol 358.84
    sec-butanol 383.86
    n-hexane 403.1
    ethylene glycol 76.02
    NMP 1348.72
    cyclohexane 581.45
    DMSO 2686.54
    n-butyl acetate 1444.98
    n-octanol 176.73
    chloroform 2546.33
    n-propyl acetate 1003.8
    acetic acid 454.18
    dichloromethane 3230.9
    cyclohexanone 2037.01
    propylene glycol 157.6
    isopropyl acetate 966.1
    DMAc 1355.03
    2-ethoxyethanol 544.21
    isopentanol 362.46
    n-heptane 248.67
    ethyl formate 495.43
    1,2-dichloroethane 2898.25
    n-hexanol 522.84
    2-methoxyethanol 917.47
    isobutyl acetate 568.41
    tetrachloromethane 294.38
    n-pentyl acetate 443.31
    transcutol 2825.43
    n-heptanol 141.64
    ethylbenzene 458.8
    MIBK 773.89
    2-propoxyethanol 848.35
    tert-butanol 431.92
    MTBE 946.56
    2-butoxyethanol 293.08
    propionic acid 372.86
    o-xylene 363.88
    formic acid 65.34
    diethyl ether 2106.32
    m-xylene 507.88
    p-xylene 422.59
    chlorobenzene 987.47
    dimethyl carbonate 520.71
    n-octane 69.93
    formamide 180.76
    cyclopentanone 2435.85
    2-pentanone 1785.58
    anisole 846.21
    cyclopentyl methyl ether 1770.52
    gamma-butyrolactone 1751.41
    1-methoxy-2-propanol 773.82
    pyridine 2055.09
    3-pentanone 1437.81
    furfural 1191.73
    n-dodecane 40.5
    diethylene glycol 406.53
    diisopropyl ether 509.04
    tert-amyl alcohol 409.48
    acetylacetone 1785.94
    n-hexadecane 48.66
    acetophenone 660.16
    methyl propionate 1545.05
    isopentyl acetate 974.39
    trichloroethylene 4237.92
    n-nonanol 168.44
    cyclohexanol 540.07
    benzyl alcohol 370.9
    2-ethylhexanol 413.24
    isooctanol 133.55
    dipropyl ether 1250.57
    1,2-dichlorobenzene 754.8
    ethyl lactate 256.61
    propylene carbonate 808.18
    n-methylformamide 526.84
    2-pentanol 389.81
    n-pentane 253.43
    1-propoxy-2-propanol 750.71
    1-methoxy-2-propyl acetate 1112.54
    2-(2-methoxypropoxy) propanol 441.64
    mesitylene 277.47
    ε-caprolactone 1235.74
    p-cymene 204.4
    epichlorohydrin 2681.06
    1,1,1-trichloroethane 1654.93
    2-aminoethanol 172.35
    morpholine-4-carbaldehyde 1157.8
    sulfolane 2097.33
    2,2,4-trimethylpentane 76.68
    2-methyltetrahydrofuran 2214.83
    n-hexyl acetate 632.66
    isooctane 80.57
    2-(2-butoxyethoxy)ethanol 586.77
    sec-butyl acetate 626.31
    tert-butyl acetate 979.04
    decalin 181.05
    glycerin 173.9
    diglyme 1362.23
    acrylic acid 301.61
    isopropyl myristate 269.34
    n-butyric acid 644.63
    acetyl acetate 936.87
    di(2-ethylhexyl) phthalate 177.44
    ethyl propionate 952.11
    nitromethane 1329.33
    1,2-diethoxyethane 1589.15
    benzonitrile 556.96
    trioctyl phosphate 129.23
    1-bromopropane 1823.7
    gamma-valerolactone 1877.01
    n-decanol 132.9
    triethyl phosphate 298.95
    4-methyl-2-pentanol 196.06
    propionitrile 650.42
    vinylene carbonate 605.33
    1,1,2-trichlorotrifluoroethane 1115.78
    DMS 754.95
    cumene 222.21
    2-octanol 115.3
    2-hexanone 1078.79
    octyl acetate 300.16
    limonene 382.77
    1,2-dimethoxyethane 1388.61
    ethyl orthosilicate 299.03
    tributyl phosphate 200.2
    diacetone alcohol 703.59
    N,N-dimethylaniline 456.67
    acrylonitrile 796.68
    aniline 644.96
    1,3-propanediol 266.22
    bromobenzene 1373.87
    dibromomethane 2271.27
    1,1,2,2-tetrachloroethane 2972.19
    2-methyl-cyclohexyl acetate 501.92
    tetrabutyl urea 295.82
    diisobutyl methanol 246.72
    2-phenylethanol 417.92
    styrene 716.05
    dioctyl adipate 369.24
    dimethyl sulfate 802.39
    ethyl butyrate 999.52
    methyl lactate 323.99
    butyl lactate 271.59
    diethyl carbonate 537.23
    propanediol butyl ether 262.84
    triethyl orthoformate 568.15
    p-tert-butyltoluene 198.48
    methyl 4-tert-butylbenzoate 353.73
    morpholine 2149.2
    tert-butylamine 297.51
    n-dodecanol 112.41
    dimethoxymethane 1666.42
    ethylene carbonate 523.59
    cyrene 344.05
    2-ethoxyethyl acetate 758.56
    2-ethylhexyl acetate 785.88
    1,2,4-trichlorobenzene 856.59
    4-methylpyridine 1677.36
    dibutyl ether 721.59
    2,6-dimethyl-4-heptanol 246.72
    DEF 1618.38
    dimethyl isosorbide 860.08
    tetrachloroethylene 1622.48
    eugenol 335.63
    triacetin 579.7
    span 80 366.27
    1,4-butanediol 105.53
    1,1-dichloroethane 1943.37
    2-methyl-1-pentanol 326.7
    methyl formate 430.03
    2-methyl-1-butanol 373.99
    n-decane 76.17
    butyronitrile 720.71
    3,7-dimethyl-1-octanol 239.16
    1-chlorooctane 282.6
    1-chlorotetradecane 109.89
    n-nonane 86.01
    undecane 52.11
    tert-butylcyclohexane 148.15
    cyclooctane 208.69
    cyclopentanol 482.78
    tetrahydropyran 2660.55
    tert-amyl methyl ether 734.03
    2,5,8-trioxanonane 855.09
    1-hexene 1019.91
    2-isopropoxyethanol 411.63
    2,2,2-trifluoroethanol 100.24
    methyl butyrate 1085.78

    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