1,3,5,7-Undecatetraene

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  • Identifiers

    CAS number
    116963-97-4

    Molecular formula
    C11H16

    SMILES
    CCCC=CC=CC=CC=C

  • Odor profile

    Fragrance
    Green 79.66%
    Woody 48.88%
    Herbal 45.23%
    Fatty 44.89%
    Oily 44.15%
    Fruity 44.15%
    Citrus 40.88%
    Fresh 34.6%
    Vegetable 34.33%
    Leafy 33.27%

     

    Flavor
    Oriental 21.25%
    Pumpkin 19.62%
    Citrus 18.95%
    Nitrile 18.09%
    Diterpene 17.56%
    Tar 17.54%
    Low 17.47%
    Tarry 17.15%
    Terpentine 16.88%
    Opoponax 16.86%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    8.53 (weak base)

    Molecular weight
    148.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    200°C

    Flash point

    • 79.06 ˚C est.

    Solubility expt.

    • Practically insoluble to insoluble
    • Slightly Soluble (in ethanol)

  • Synonyms

    • 1,3,5,7-undecatetraene
    • 116963-97-4
    • UNII-8Y28G89VJR
    • FEMA No. 4652
    • 8Y28G89VJR
    • REAXYS/BRN 37847712
    • 1,3,5,7-UNDECATRIENE
    • IQQBFWHNQBNSSQ-UHFFFAOYSA-N

  • Applications

    1,3,5,7-Undecatetraene (CAS 116963-97-4) is a conjugated hydrocarbon with four double bonds, commonly used as a synthetic intermediate and a building block for conjugated polymers and polyene systems in both research and industrial contexts. In polymer chemistry, it serves as a building block for polymeric conjugated units and may participate in selective diene-based polymerizations to form new materials. In electronics and photonics, the compound is of interest as a model conjugated system for studying charge transport and optical properties in organic materials. As an industrial intermediate, it can be a starting material for the synthesis of more complex aromatic or heterocyclic compounds. In coatings and inks, it can be explored as a precursor to conjugated pigments or functional additives. As a scientific research tool, it helps probe reaction mechanisms and spectroscopic behavior of extended polyenes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 871.4
    methanol 450.44
    isopropanol 797.76
    water 0.01
    ethyl acetate 2613.78
    n-propanol 841.33
    acetone 2198.42
    n-butanol 1093.17
    acetonitrile 784.85
    DMF 982.7
    toluene 1646.81
    isobutanol 651.26
    1,4-dioxane 2647.05
    methyl acetate 1297.63
    THF 5459.55
    2-butanone 2181.29
    n-pentanol 815.55
    sec-butanol 972.19
    n-hexane 2366.38
    ethylene glycol 43.83
    NMP 887.1
    cyclohexane 2621.5
    DMSO 1798.38
    n-butyl acetate 4263.21
    n-octanol 455.56
    chloroform 2565.92
    n-propyl acetate 1580.07
    acetic acid 348.91
    dichloromethane 3127.08
    cyclohexanone 2511.71
    propylene glycol 124.76
    isopropyl acetate 1535.25
    DMAc 780.53
    2-ethoxyethanol 609.04
    isopentanol 1003.57
    n-heptane 2188.96
    ethyl formate 549.86
    1,2-dichloroethane 2804.36
    n-hexanol 1871.2
    2-methoxyethanol 859.87
    isobutyl acetate 934.05
    tetrachloromethane 540.11
    n-pentyl acetate 969.71
    transcutol 3343.35
    n-heptanol 459.92
    ethylbenzene 775.08
    MIBK 1351.18
    2-propoxyethanol 1488.94
    tert-butanol 1301.59
    MTBE 2870.28
    2-butoxyethanol 567.52
    propionic acid 379.72
    o-xylene 638.12
    formic acid 29.83
    diethyl ether 4871.7
    m-xylene 867.22
    p-xylene 738.43
    chlorobenzene 1049.53
    dimethyl carbonate 280.33
    n-octane 455.62
    formamide 60.71
    cyclopentanone 2308.14
    2-pentanone 2586.68
    anisole 909.22
    cyclopentyl methyl ether 3097.86
    gamma-butyrolactone 1424.09
    1-methoxy-2-propanol 907.72
    pyridine 2180.52
    3-pentanone 1754.6
    furfural 848.63
    n-dodecane 161.97
    diethylene glycol 399.34
    diisopropyl ether 1512.19
    tert-amyl alcohol 1159.93
    acetylacetone 1552.14
    n-hexadecane 193.66
    acetophenone 626.5
    methyl propionate 1312.14
    isopentyl acetate 2733.16
    trichloroethylene 3118.55
    n-nonanol 431.24
    cyclohexanol 1136.77
    benzyl alcohol 398.26
    2-ethylhexanol 1788.73
    isooctanol 418.64
    dipropyl ether 5258.57
    1,2-dichlorobenzene 765.63
    ethyl lactate 259.83
    propylene carbonate 790.86
    n-methylformamide 276.65
    2-pentanol 1115.36
    n-pentane 1537.31
    1-propoxy-2-propanol 1762.66
    1-methoxy-2-propyl acetate 1755.98
    2-(2-methoxypropoxy) propanol 574.74
    mesitylene 564.32
    ε-caprolactone 1598.13
    p-cymene 640.79
    epichlorohydrin 2512.28
    1,1,1-trichloroethane 2312.24
    2-aminoethanol 131.05
    morpholine-4-carbaldehyde 928.67
    sulfolane 1696.49
    2,2,4-trimethylpentane 374.01
    2-methyltetrahydrofuran 4502.95
    n-hexyl acetate 1228.97
    isooctane 360.46
    2-(2-butoxyethoxy)ethanol 813.04
    sec-butyl acetate 1056.44
    tert-butyl acetate 1505.02
    decalin 645.84
    glycerin 118.1
    diglyme 1716.89
    acrylic acid 203.06
    isopropyl myristate 518.8
    n-butyric acid 1029.98
    acetyl acetate 856.31
    di(2-ethylhexyl) phthalate 264.14
    ethyl propionate 1345.14
    nitromethane 650.15
    1,2-diethoxyethane 3608.71
    benzonitrile 595.28
    trioctyl phosphate 227.08
    1-bromopropane 3619.29
    gamma-valerolactone 1614.33
    n-decanol 329.86
    triethyl phosphate 504.44
    4-methyl-2-pentanol 576.8
    propionitrile 873.85
    vinylene carbonate 498.45
    1,1,2-trichlorotrifluoroethane 772.98
    DMS 617.95
    cumene 432.08
    2-octanol 344.51
    2-hexanone 1855.55
    octyl acetate 545.1
    limonene 1473.89
    1,2-dimethoxyethane 2028.1
    ethyl orthosilicate 581.52
    tributyl phosphate 336.22
    diacetone alcohol 934.88
    N,N-dimethylaniline 552.62
    acrylonitrile 618.33
    aniline 778.76
    1,3-propanediol 288.39
    bromobenzene 1508.14
    dibromomethane 2857.18
    1,1,2,2-tetrachloroethane 2617.39
    2-methyl-cyclohexyl acetate 1016.83
    tetrabutyl urea 459.43
    diisobutyl methanol 933.28
    2-phenylethanol 700.19
    styrene 1016.95
    dioctyl adipate 577.34
    dimethyl sulfate 375.56
    ethyl butyrate 2535.83
    methyl lactate 230.59
    butyl lactate 416.84
    diethyl carbonate 1035.39
    propanediol butyl ether 327.81
    triethyl orthoformate 1292.97
    p-tert-butyltoluene 623.46
    methyl 4-tert-butylbenzoate 431.22
    morpholine 2997.71
    tert-butylamine 1191.57
    n-dodecanol 287.81
    dimethoxymethane 1486.85
    ethylene carbonate 519.12
    cyrene 322.87
    2-ethoxyethyl acetate 1045.43
    2-ethylhexyl acetate 2400.42
    1,2,4-trichlorobenzene 815.48
    4-methylpyridine 1951.71
    dibutyl ether 2657.88
    2,6-dimethyl-4-heptanol 933.28
    DEF 1817.52
    dimethyl isosorbide 1126.12
    tetrachloroethylene 1495.83
    eugenol 354.05
    triacetin 644.52
    span 80 551.57
    1,4-butanediol 95.87
    1,1-dichloroethane 2656.23
    2-methyl-1-pentanol 794.77
    methyl formate 223.52
    2-methyl-1-butanol 873.59
    n-decane 356.84
    butyronitrile 1389.52
    3,7-dimethyl-1-octanol 677.88
    1-chlorooctane 860.55
    1-chlorotetradecane 297.86
    n-nonane 458.34
    undecane 224.34
    tert-butylcyclohexane 559.65
    cyclooctane 962.08
    cyclopentanol 857.22
    tetrahydropyran 5527.86
    tert-amyl methyl ether 1884.89
    2,5,8-trioxanonane 989.74
    1-hexene 3997.78
    2-isopropoxyethanol 551.05
    2,2,2-trifluoroethanol 52.35
    methyl butyrate 1611.65

    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