1,11-Tridecadiene-3,5,7,9-tetrayne

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  • Identifiers

    CAS number
    2345-16-6

    Molecular formula
    C13H8

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 56.76%
    Spicy 38.24%
    Floral 29.61%
    Pungent 25.27%
    Green 22.86%
    Metallic 22.83%
    Cinnamon 22.38%
    Warm 20.43%
    Nutty 19.16%
    Anisic 18.45%

     

    Flavor
    Bitter 73.27%
    Odorless 20.41%
    Nitrile 18.81%
    Oriental 16.78%
    Rotten 15.76%
    Very strong 15.38%
    Formyl 15.05%
    Cedarleaf 15.03%
    Taco 15.01%
    Indole 14.89%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    2.45 (strong acid)

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    238°C

    Flash point

    • 144.62 ˚C est.

  • Synonyms

    • 1,11-Tridecadiene-3,5,7,9-tetrayne
    • 1WL39440KM
    • UNII-1WL39440KM
    • 2345-16-6
    • RefChem:25790
    • 1,11(E)-Tridecadien-3,5,7,9-tetrayne
    • 26130-86-9
    • SCHEMBL31169573
    • KBEMPFYJJCTZIG-GQCTYLIASA-N
    • DTXSID201274367
    • Trideca-1,11-dien-3,5,7,9-tetrayn
    • Trideca-3,5,7,9-tetrain-1,11-dien
    • (11E)-1,11-Tridecadiene-3,5,7,9-tetrayne
    • (11E)-Trideca-1,11-diene-3,5,7,9-tetrayne
    • Q27252991
    • 2345-16-6

  • Applications

    1,11-Tridecadiene-3,5,7,9-tetrayne (CAS 2345-16-6) is primarily used as a reactive building block in organic synthesis for advanced materials, acting as a precursor to functionalized polyynic polymers and related architectures. In polymers and plastics, it can form crosslinked networks or serve as a rigid molecular scaffold in specialty polymers. In coatings and inks, it may be incorporated as a crosslinkable monomer to improve thermal and mechanical properties of the coatings. In electronics and optoelectronics, its rich acetylene backbone makes it of interest as a feedstock for organic semiconductors and nonlinear optical materials. In research and development, it is evaluated as a precursor for novel materials and as a scaffold for molecular design, with usage subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 155.45
    methanol 105.79
    isopropanol 86.93
    water 0.01
    ethyl acetate 1047.25
    n-propanol 129.1
    acetone 1144.0
    n-butanol 133.09
    acetonitrile 359.2
    DMF 2108.51
    toluene 886.41
    isobutanol 98.56
    1,4-dioxane 981.47
    methyl acetate 739.45
    THF 2145.1
    2-butanone 928.62
    n-pentanol 120.74
    sec-butanol 117.4
    n-hexane 121.33
    ethylene glycol 29.21
    NMP 2019.18
    cyclohexane 178.53
    DMSO 1542.14
    n-butyl acetate 796.98
    n-octanol 79.58
    chloroform 1598.03
    n-propyl acetate 517.64
    acetic acid 181.46
    dichloromethane 2222.22
    cyclohexanone 1434.02
    propylene glycol 58.81
    isopropyl acetate 536.09
    DMAc 1545.88
    2-ethoxyethanol 248.63
    isopentanol 127.81
    n-heptane 84.22
    ethyl formate 258.71
    1,2-dichloroethane 2046.88
    n-hexanol 179.74
    2-methoxyethanol 461.39
    isobutyl acetate 322.34
    tetrachloromethane 132.58
    n-pentyl acetate 294.46
    transcutol 1568.42
    n-heptanol 61.01
    ethylbenzene 347.91
    MIBK 488.58
    2-propoxyethanol 418.7
    tert-butanol 128.14
    MTBE 411.53
    2-butoxyethanol 162.24
    propionic acid 163.59
    o-xylene 314.79
    formic acid 33.06
    diethyl ether 656.48
    m-xylene 419.31
    p-xylene 342.28
    chlorobenzene 921.39
    dimethyl carbonate 448.11
    n-octane 34.5
    formamide 113.8
    cyclopentanone 1966.16
    2-pentanone 891.3
    anisole 788.0
    cyclopentyl methyl ether 1173.99
    gamma-butyrolactone 1526.78
    1-methoxy-2-propanol 369.41
    pyridine 1677.65
    3-pentanone 827.52
    furfural 1276.77
    n-dodecane 23.54
    diethylene glycol 203.21
    diisopropyl ether 226.43
    tert-amyl alcohol 146.31
    acetylacetone 1393.07
    n-hexadecane 29.31
    acetophenone 629.52
    methyl propionate 948.73
    isopentyl acetate 580.05
    trichloroethylene 3904.47
    n-nonanol 80.52
    cyclohexanol 218.57
    benzyl alcohol 272.13
    2-ethylhexanol 166.17
    isooctanol 62.03
    dipropyl ether 488.08
    1,2-dichlorobenzene 788.11
    ethyl lactate 161.27
    propylene carbonate 697.9
    n-methylformamide 390.42
    2-pentanol 121.4
    n-pentane 68.77
    1-propoxy-2-propanol 346.69
    1-methoxy-2-propyl acetate 801.85
    2-(2-methoxypropoxy) propanol 307.22
    mesitylene 229.93
    ε-caprolactone 910.66
    p-cymene 147.56
    epichlorohydrin 2308.62
    1,1,1-trichloroethane 1108.38
    2-aminoethanol 66.48
    morpholine-4-carbaldehyde 1332.08
    sulfolane 2185.18
    2,2,4-trimethylpentane 38.36
    2-methyltetrahydrofuran 1326.68
    n-hexyl acetate 431.16
    isooctane 40.16
    2-(2-butoxyethoxy)ethanol 369.28
    sec-butyl acetate 362.39
    tert-butyl acetate 660.0
    decalin 110.16
    glycerin 85.66
    diglyme 1001.81
    acrylic acid 166.82
    isopropyl myristate 184.72
    n-butyric acid 264.56
    acetyl acetate 583.71
    di(2-ethylhexyl) phthalate 133.15
    ethyl propionate 544.05
    nitromethane 872.76
    1,2-diethoxyethane 866.88
    benzonitrile 451.1
    trioctyl phosphate 87.3
    1-bromopropane 876.24
    gamma-valerolactone 1750.12
    n-decanol 64.84
    triethyl phosphate 214.91
    4-methyl-2-pentanol 83.17
    propionitrile 273.54
    vinylene carbonate 539.58
    1,1,2-trichlorotrifluoroethane 939.58
    DMS 693.7
    cumene 171.41
    2-octanol 54.3
    2-hexanone 565.6
    octyl acetate 207.88
    limonene 262.65
    1,2-dimethoxyethane 876.72
    ethyl orthosilicate 202.86
    tributyl phosphate 150.12
    diacetone alcohol 466.19
    N,N-dimethylaniline 465.6
    acrylonitrile 456.86
    aniline 497.06
    1,3-propanediol 102.11
    bromobenzene 1364.55
    dibromomethane 1292.81
    1,1,2,2-tetrachloroethane 2412.41
    2-methyl-cyclohexyl acetate 341.87
    tetrabutyl urea 237.44
    diisobutyl methanol 115.18
    2-phenylethanol 280.02
    styrene 563.03
    dioctyl adipate 293.8
    dimethyl sulfate 867.22
    ethyl butyrate 527.16
    methyl lactate 244.95
    butyl lactate 179.35
    diethyl carbonate 324.41
    propanediol butyl ether 147.33
    triethyl orthoformate 346.22
    p-tert-butyltoluene 152.09
    methyl 4-tert-butylbenzoate 299.77
    morpholine 1133.96
    tert-butylamine 93.18
    n-dodecanol 56.26
    dimethoxymethane 1171.33
    ethylene carbonate 411.04
    cyrene 277.1
    2-ethoxyethyl acetate 539.42
    2-ethylhexyl acetate 521.45
    1,2,4-trichlorobenzene 971.56
    4-methylpyridine 1394.24
    dibutyl ether 399.23
    2,6-dimethyl-4-heptanol 115.18
    DEF 1256.93
    dimethyl isosorbide 766.26
    tetrachloroethylene 1161.85
    eugenol 296.51
    triacetin 445.48
    span 80 239.86
    1,4-butanediol 43.46
    1,1-dichloroethane 1157.3
    2-methyl-1-pentanol 136.89
    methyl formate 311.05
    2-methyl-1-butanol 134.81
    n-decane 39.06
    butyronitrile 298.52
    3,7-dimethyl-1-octanol 125.02
    1-chlorooctane 162.52
    1-chlorotetradecane 70.89
    n-nonane 41.34
    undecane 29.23
    tert-butylcyclohexane 89.97
    cyclooctane 86.1
    cyclopentanol 233.06
    tetrahydropyran 1132.81
    tert-amyl methyl ether 383.18
    2,5,8-trioxanonane 644.52
    1-hexene 336.11
    2-isopropoxyethanol 184.88
    2,2,2-trifluoroethanol 54.99
    methyl butyrate 632.99

    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