(E,Z)-1,3,5-Tridecatriene-7,9,11-triyne

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  • Identifiers

    CAS number
    126381-91-7

    Molecular formula
    C13H10

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 55.37%
    Spicy 49.36%
    Floral 39.01%
    Green 38.57%
    Cinnamon 32.39%
    Metallic 25.6%
    Citrus 22.77%
    Fresh 22.75%
    Tropical 22.48%
    Warm 22.44%

     

    Flavor
    Bitter 49.11%
    Nitrile 20.81%
    Oriental 19.75%
    Odorless 17.43%
    Rotten 16.72%
    Formyl 16.1%
    Low 16.07%
    Ocimene 16.07%
    Very strong 15.98%
    Mouldy 15.91%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    4.27 (weak acid)

    Molecular weight
    166.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    263°C

    Flash point

    • 132.17 ˚C est.

  • Synonyms

    • (E,Z)-1,3,5-Tridecatriene-7,9,11-triyne
    • AJWRNFIZKHPOHC-STRRHFTISA-N
    • DTXSID001272460
    • 126381-91-7
    • 1,3,5-Tridecatriene-7,9,11-triyne, (Z,E)-
    • (3E,5Z)-Trideca-1,3,5-triene-7,9,11-triyne
    • 126381-91-7

  • Applications

    (E,Z)-1,3,5-Tridecatriene-7,9,11-triyne (126381-91-7) is typically viewed as an organic synthesis intermediate and building block for specialized materials: it serves as a unit for constructing multifunctional conjugated systems and polyynes; it can act as a monomer unit or precursor for advanced polymers with extended conjugation and potential electronic or optical properties; the compound is studied as a feedstock for conjugated polymers and related carbon-rich materials used in research on electronics and photonics; it can also function as a reactive monomer or crosslinkable fragment in coatings and adhesives to tailor film properties; additionally, it can be employed in synthetic routes toward cyclic polyyne derivatives or ladder-type polymers for advanced materials development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 224.85
    methanol 159.9
    isopropanol 126.45
    water 0.01
    ethyl acetate 1124.97
    n-propanol 182.34
    acetone 986.67
    n-butanol 174.1
    acetonitrile 407.72
    DMF 991.35
    toluene 674.14
    isobutanol 124.4
    1,4-dioxane 1160.98
    methyl acetate 703.29
    THF 1840.9
    2-butanone 921.06
    n-pentanol 166.66
    sec-butanol 157.16
    n-hexane 180.69
    ethylene glycol 37.75
    NMP 820.16
    cyclohexane 240.84
    DMSO 1380.56
    n-butyl acetate 776.04
    n-octanol 84.47
    chloroform 1513.41
    n-propyl acetate 543.2
    acetic acid 200.99
    dichloromethane 1860.01
    cyclohexanone 1031.94
    propylene glycol 75.83
    isopropyl acetate 529.43
    DMAc 867.59
    2-ethoxyethanol 302.46
    isopentanol 154.91
    n-heptane 107.66
    ethyl formate 228.93
    1,2-dichloroethane 1703.94
    n-hexanol 235.39
    2-methoxyethanol 444.76
    isobutyl acetate 343.8
    tetrachloromethane 155.64
    n-pentyl acetate 248.25
    transcutol 1868.67
    n-heptanol 70.54
    ethylbenzene 291.25
    MIBK 415.04
    2-propoxyethanol 454.04
    tert-butanol 178.47
    MTBE 490.81
    2-butoxyethanol 164.92
    propionic acid 173.73
    o-xylene 234.22
    formic acid 35.23
    diethyl ether 989.61
    m-xylene 311.81
    p-xylene 276.81
    chlorobenzene 596.19
    dimethyl carbonate 308.03
    n-octane 34.04
    formamide 101.45
    cyclopentanone 1284.34
    2-pentanone 807.57
    anisole 625.2
    cyclopentyl methyl ether 944.58
    gamma-butyrolactone 971.44
    1-methoxy-2-propanol 366.98
    pyridine 1164.65
    3-pentanone 749.18
    furfural 755.69
    n-dodecane 22.68
    diethylene glycol 233.79
    diisopropyl ether 275.8
    tert-amyl alcohol 188.76
    acetylacetone 1008.32
    n-hexadecane 27.38
    acetophenone 478.82
    methyl propionate 767.58
    isopentyl acetate 576.75
    trichloroethylene 2644.45
    n-nonanol 84.89
    cyclohexanol 222.96
    benzyl alcohol 229.08
    2-ethylhexanol 204.63
    isooctanol 71.93
    dipropyl ether 610.86
    1,2-dichlorobenzene 517.5
    ethyl lactate 157.27
    propylene carbonate 458.68
    n-methylformamide 251.72
    2-pentanol 154.28
    n-pentane 98.08
    1-propoxy-2-propanol 391.87
    1-methoxy-2-propyl acetate 711.76
    2-(2-methoxypropoxy) propanol 316.88
    mesitylene 179.93
    ε-caprolactone 672.47
    p-cymene 134.63
    epichlorohydrin 1588.87
    1,1,1-trichloroethane 977.79
    2-aminoethanol 82.39
    morpholine-4-carbaldehyde 789.89
    sulfolane 1261.13
    2,2,4-trimethylpentane 44.61
    2-methyltetrahydrofuran 1190.31
    n-hexyl acetate 357.86
    isooctane 43.98
    2-(2-butoxyethoxy)ethanol 393.83
    sec-butyl acetate 398.58
    tert-butyl acetate 612.26
    decalin 113.49
    glycerin 97.17
    diglyme 945.12
    acrylic acid 153.88
    isopropyl myristate 174.28
    n-butyric acid 266.97
    acetyl acetate 544.48
    di(2-ethylhexyl) phthalate 124.15
    ethyl propionate 546.42
    nitromethane 693.87
    1,2-diethoxyethane 1014.58
    benzonitrile 336.49
    trioctyl phosphate 81.69
    1-bromopropane 907.88
    gamma-valerolactone 1105.23
    n-decanol 69.29
    triethyl phosphate 210.4
    4-methyl-2-pentanol 98.36
    propionitrile 310.12
    vinylene carbonate 349.95
    1,1,2-trichlorotrifluoroethane 715.22
    DMS 532.67
    cumene 153.83
    2-octanol 58.54
    2-hexanone 599.58
    octyl acetate 186.42
    limonene 232.86
    1,2-dimethoxyethane 846.36
    ethyl orthosilicate 213.19
    tributyl phosphate 130.57
    diacetone alcohol 408.4
    N,N-dimethylaniline 348.57
    acrylonitrile 398.49
    aniline 360.02
    1,3-propanediol 119.61
    bromobenzene 850.81
    dibromomethane 1238.45
    1,1,2,2-tetrachloroethane 1879.21
    2-methyl-cyclohexyl acetate 345.08
    tetrabutyl urea 194.21
    diisobutyl methanol 136.4
    2-phenylethanol 264.33
    styrene 452.12
    dioctyl adipate 259.73
    dimethyl sulfate 517.14
    ethyl butyrate 566.68
    methyl lactate 182.32
    butyl lactate 158.54
    diethyl carbonate 338.31
    propanediol butyl ether 149.95
    triethyl orthoformate 366.76
    p-tert-butyltoluene 136.86
    methyl 4-tert-butylbenzoate 260.24
    morpholine 1170.31
    tert-butylamine 127.95
    n-dodecanol 60.35
    dimethoxymethane 841.8
    ethylene carbonate 298.55
    cyrene 255.63
    2-ethoxyethyl acetate 485.22
    2-ethylhexyl acetate 487.32
    1,2,4-trichlorobenzene 617.29
    4-methylpyridine 907.73
    dibutyl ether 396.97
    2,6-dimethyl-4-heptanol 136.4
    DEF 842.86
    dimethyl isosorbide 678.26
    tetrachloroethylene 973.8
    eugenol 251.74
    triacetin 403.93
    span 80 237.5
    1,4-butanediol 53.68
    1,1-dichloroethane 1005.13
    2-methyl-1-pentanol 172.48
    methyl formate 207.13
    2-methyl-1-butanol 158.93
    n-decane 38.24
    butyronitrile 308.47
    3,7-dimethyl-1-octanol 134.82
    1-chlorooctane 152.55
    1-chlorotetradecane 65.68
    n-nonane 40.71
    undecane 28.28
    tert-butylcyclohexane 93.3
    cyclooctane 100.61
    cyclopentanol 211.59
    tetrahydropyran 1279.2
    tert-amyl methyl ether 420.14
    2,5,8-trioxanonane 641.55
    1-hexene 456.94
    2-isopropoxyethanol 233.01
    2,2,2-trifluoroethanol 53.66
    methyl butyrate 581.79

    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