1,3,11-Tridecatriene-5,7,9-triyne

Overview IFRA Request a quote

  • Identifiers

    CAS number
    18668-89-8

    Molecular formula
    C13H10

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 52.91%
    Spicy 47.21%
    Floral 39.68%
    Green 39.67%
    Cinnamon 29.77%
    Metallic 26.32%
    Pungent 25.99%
    Warm 21.49%
    Tropical 21.47%
    Vegetable 20.95%

     

    Flavor
    Bitter 57.26%
    Nitrile 20.71%
    Oriental 19.36%
    Odorless 18.42%
    Rotten 16.59%
    Very strong 16.08%
    Formyl 16.01%
    Ocimene 15.96%
    Low 15.93%
    Mouldy 15.73%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    3.84 (weak acid)

    Molecular weight
    166.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    236°C

    Flash point

    • 135.42 ˚C est.

  • Synonyms

    • 1,3,11-Tridecatriene-5,7,9-triyne
    • UNII-H6358Z4MWO
    • H6358Z4MWO
    • 18668-89-8
    • RefChem:25800
    • 58998-11-1
    • SCHEMBL3197530
    • CHEBI:168838
    • DTXSID501299063
    • 61434-49-9
    • Trideca-1,3,11-triene-5,7,9-triyne
    • TRIDECA-1,3,11-TRIEN-5,7,9-TRIYNE
    • Q27279689
    • 18668-89-8

  • Applications

    1,3,11-Tridecatriene-5,7,9-triyne (CAS 18668-89-8) is primarily used as a synthetic building block in organic chemistry for research and development. It is commonly evaluated as an intermediate for the preparation of conjugated polymers and other advanced materials, and can serve as a reactive monomer or crosslinking component in coatings and adhesives. It is also studied as a precursor for optoelectronic and electronic materials and related device chemistries, and may appear in industrial manufacturing workflows as a specialty chemical reagent under appropriate controls and regulatory limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 397.11
    methanol 273.31
    isopropanol 220.67
    water 0.01
    ethyl acetate 1946.6
    n-propanol 304.68
    acetone 1903.1
    n-butanol 316.72
    acetonitrile 713.1
    DMF 2186.44
    toluene 1202.43
    isobutanol 219.12
    1,4-dioxane 1526.67
    methyl acetate 1217.23
    THF 3082.85
    2-butanone 1628.8
    n-pentanol 253.85
    sec-butanol 268.29
    n-hexane 226.94
    ethylene glycol 65.67
    NMP 1736.85
    cyclohexane 322.85
    DMSO 2477.08
    n-butyl acetate 1151.54
    n-octanol 126.46
    chloroform 2336.24
    n-propyl acetate 804.03
    acetic acid 343.89
    dichloromethane 2963.96
    cyclohexanone 1882.37
    propylene glycol 138.31
    isopropyl acetate 855.96
    DMAc 1698.29
    2-ethoxyethanol 472.58
    isopentanol 266.83
    n-heptane 130.93
    ethyl formate 403.02
    1,2-dichloroethane 2789.06
    n-hexanol 344.75
    2-methoxyethanol 866.07
    isobutyl acetate 460.58
    tetrachloromethane 203.34
    n-pentyl acetate 376.47
    transcutol 2559.08
    n-heptanol 101.45
    ethylbenzene 445.54
    MIBK 679.7
    2-propoxyethanol 716.08
    tert-butanol 282.46
    MTBE 747.84
    2-butoxyethanol 244.7
    propionic acid 297.41
    o-xylene 373.78
    formic acid 61.83
    diethyl ether 1448.57
    m-xylene 529.0
    p-xylene 413.96
    chlorobenzene 1050.15
    dimethyl carbonate 554.73
    n-octane 44.05
    formamide 182.85
    cyclopentanone 2390.89
    2-pentanone 1506.81
    anisole 938.13
    cyclopentyl methyl ether 1610.27
    gamma-butyrolactone 1720.35
    1-methoxy-2-propanol 683.98
    pyridine 2210.91
    3-pentanone 1321.06
    furfural 1364.66
    n-dodecane 29.06
    diethylene glycol 372.88
    diisopropyl ether 378.4
    tert-amyl alcohol 305.9
    acetylacetone 1821.49
    n-hexadecane 35.4
    acetophenone 731.05
    methyl propionate 1494.08
    isopentyl acetate 810.64
    trichloroethylene 4734.9
    n-nonanol 122.06
    cyclohexanol 407.09
    benzyl alcohol 377.35
    2-ethylhexanol 277.05
    isooctanol 97.98
    dipropyl ether 781.2
    1,2-dichlorobenzene 832.34
    ethyl lactate 237.38
    propylene carbonate 783.4
    n-methylformamide 512.89
    2-pentanol 269.22
    n-pentane 137.82
    1-propoxy-2-propanol 594.27
    1-methoxy-2-propyl acetate 1061.47
    2-(2-methoxypropoxy) propanol 419.64
    mesitylene 265.8
    ε-caprolactone 1189.16
    p-cymene 173.43
    epichlorohydrin 2865.85
    1,1,1-trichloroethane 1497.61
    2-aminoethanol 150.0
    morpholine-4-carbaldehyde 1402.93
    sulfolane 2296.81
    2,2,4-trimethylpentane 56.74
    2-methyltetrahydrofuran 1957.16
    n-hexyl acetate 548.44
    isooctane 58.35
    2-(2-butoxyethoxy)ethanol 549.38
    sec-butyl acetate 525.41
    tert-butyl acetate 916.34
    decalin 145.19
    glycerin 170.59
    diglyme 1308.77
    acrylic acid 269.33
    isopropyl myristate 228.2
    n-butyric acid 493.78
    acetyl acetate 887.92
    di(2-ethylhexyl) phthalate 161.72
    ethyl propionate 842.45
    nitromethane 1285.61
    1,2-diethoxyethane 1278.41
    benzonitrile 568.52
    trioctyl phosphate 108.7
    1-bromopropane 1471.02
    gamma-valerolactone 2037.33
    n-decanol 94.7
    triethyl phosphate 263.18
    4-methyl-2-pentanol 152.81
    propionitrile 509.29
    vinylene carbonate 595.2
    1,1,2-trichlorotrifluoroethane 1221.94
    DMS 832.86
    cumene 206.97
    2-octanol 83.76
    2-hexanone 913.83
    octyl acetate 254.34
    limonene 318.24
    1,2-dimethoxyethane 1249.34
    ethyl orthosilicate 259.65
    tributyl phosphate 181.6
    diacetone alcohol 699.64
    N,N-dimethylaniline 516.28
    acrylonitrile 724.08
    aniline 677.41
    1,3-propanediol 220.98
    bromobenzene 1508.31
    dibromomethane 1948.38
    1,1,2,2-tetrachloroethane 3144.72
    2-methyl-cyclohexyl acetate 425.68
    tetrabutyl urea 278.88
    diisobutyl methanol 173.91
    2-phenylethanol 405.27
    styrene 733.39
    dioctyl adipate 338.51
    dimethyl sulfate 950.78
    ethyl butyrate 745.05
    methyl lactate 348.59
    butyl lactate 248.04
    diethyl carbonate 434.74
    propanediol butyl ether 239.38
    triethyl orthoformate 465.07
    p-tert-butyltoluene 176.43
    methyl 4-tert-butylbenzoate 340.3
    morpholine 1886.1
    tert-butylamine 194.08
    n-dodecanol 81.4
    dimethoxymethane 1577.62
    ethylene carbonate 489.71
    cyrene 338.82
    2-ethoxyethyl acetate 712.09
    2-ethylhexyl acetate 669.78
    1,2,4-trichlorobenzene 1006.2
    4-methylpyridine 1738.25
    dibutyl ether 553.14
    2,6-dimethyl-4-heptanol 173.91
    DEF 1623.3
    dimethyl isosorbide 893.27
    tetrachloroethylene 1581.19
    eugenol 339.89
    triacetin 557.11
    span 80 335.67
    1,4-butanediol 87.3
    1,1-dichloroethane 1734.71
    2-methyl-1-pentanol 256.99
    methyl formate 406.08
    2-methyl-1-butanol 275.8
    n-decane 49.6
    butyronitrile 538.56
    3,7-dimethyl-1-octanol 192.29
    1-chlorooctane 213.56
    1-chlorotetradecane 88.42
    n-nonane 54.96
    undecane 36.32
    tert-butylcyclohexane 116.2
    cyclooctane 133.21
    cyclopentanol 382.57
    tetrahydropyran 2003.32
    tert-amyl methyl ether 634.79
    2,5,8-trioxanonane 846.79
    1-hexene 651.06
    2-isopropoxyethanol 332.94
    2,2,2-trifluoroethanol 84.12
    methyl butyrate 939.35

    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