1,3,5-Cyclooctatriene

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  • Identifiers

    CAS number
    1871-52-9

    Molecular formula
    C8H10

    SMILES
    C1/C=C\C=C/C=C\C1

    Safety labels

  • Odor profile

    Fragrance
    Citrus 37.9%
    Sweet 32.93%
    Gassy 32.79%
    Lemon 21.06%
    Dry 20.57%
    Warm 20.14%
    Spicy 19.53%
    Pungent 18.0%
    Musk 17.92%
    Metallic 17.18%

     

    Flavor
    Ammoniacal 22.72%
    Shrimp 20.0%
    Tarry 18.12%
    Animal 18.1%
    Alkaline 18.05%
    Tar 17.84%
    Terpentine 17.53%
    Spice 16.95%
    Rotten 16.9%
    Nitrile 16.4%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.45 (weak base)

    Molecular weight
    106.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    140°C

    Flash point

    • 36.83 ˚C est.

  • Synonyms

    • 1,3,5-Cyclooctatriene
    • Cycloocta-1,3,5-triene
    • CHEBI:37891
    • RefChem:72279
    • ICPMUWPXCAVOOQ-XCADPSHZSA-N
    • 1871-52-9
    • (1Z,3Z,5Z)-cycloocta-1,3,5-triene
    • SCHEMBL836633
    • DTXSID001031072
    • AKOS006275550
    • Q27117308
    • 1871-52-9

  • Applications

    Primarily, 1,3,5-Cyclooctatriene (CAS 1871-52-9) is used as a synthetic intermediate and building block in organic chemistry, enabling routes to more complex polycyclic hydrocarbons. In industrial manufacturing, it is employed as a reactive substrate in cycloaddition and ring formation strategies to access advanced materials. In polymers and plastics, it serves as a precursor for conjugated polyenes and crosslinkable motifs used in specialty polymers. In coatings and inks, it can function as a reactive polyene component for formulation of high performance coatings. In electronics and optoelectronic materials research, it is explored as a precursor to conjugated oligomers and polymers for potential use in devices; in research settings it supports studies of reaction mechanisms and synthesis of functionalized derivatives. Its use is typically limited to controlled environments and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 110.86
    methanol 92.35
    isopropanol 72.04
    water 0.04
    ethyl acetate 378.4
    n-propanol 106.96
    acetone 288.7
    n-butanol 121.52
    acetonitrile 179.7
    DMF 276.43
    toluene 406.13
    isobutanol 75.15
    1,4-dioxane 554.62
    methyl acetate 232.89
    THF 999.12
    2-butanone 288.14
    n-pentanol 103.89
    sec-butanol 93.93
    n-hexane 252.66
    ethylene glycol 15.03
    NMP 497.62
    cyclohexane 406.8
    DMSO 392.43
    n-butyl acetate 631.23
    n-octanol 83.43
    chloroform 856.06
    n-propyl acetate 267.03
    acetic acid 124.83
    dichloromethane 871.74
    cyclohexanone 572.36
    propylene glycol 23.47
    isopropyl acetate 224.79
    DMAc 223.97
    2-ethoxyethanol 116.8
    isopentanol 107.95
    n-heptane 325.47
    ethyl formate 131.52
    1,2-dichloroethane 582.27
    n-hexanol 217.49
    2-methoxyethanol 156.34
    isobutyl acetate 189.77
    tetrachloromethane 235.02
    n-pentyl acetate 201.9
    transcutol 757.86
    n-heptanol 79.57
    ethylbenzene 158.51
    MIBK 198.86
    2-propoxyethanol 252.29
    tert-butanol 108.98
    MTBE 222.62
    2-butoxyethanol 118.28
    propionic acid 114.2
    o-xylene 178.52
    formic acid 20.1
    diethyl ether 509.28
    m-xylene 194.79
    p-xylene 182.67
    chlorobenzene 377.39
    dimethyl carbonate 91.71
    n-octane 79.52
    formamide 37.19
    cyclopentanone 652.15
    2-pentanone 308.7
    anisole 231.35
    cyclopentyl methyl ether 603.29
    gamma-butyrolactone 582.03
    1-methoxy-2-propanol 139.82
    pyridine 584.92
    3-pentanone 300.43
    furfural 435.67
    n-dodecane 40.77
    diethylene glycol 107.15
    diisopropyl ether 176.65
    tert-amyl alcohol 110.93
    acetylacetone 324.65
    n-hexadecane 47.47
    acetophenone 201.14
    methyl propionate 240.54
    isopentyl acetate 403.34
    trichloroethylene 875.33
    n-nonanol 84.94
    cyclohexanol 172.29
    benzyl alcohol 114.2
    2-ethylhexanol 214.4
    isooctanol 73.86
    dipropyl ether 641.9
    1,2-dichlorobenzene 312.83
    ethyl lactate 71.2
    propylene carbonate 336.12
    n-methylformamide 96.26
    2-pentanol 104.25
    n-pentane 183.75
    1-propoxy-2-propanol 262.84
    1-methoxy-2-propyl acetate 338.19
    2-(2-methoxypropoxy) propanol 157.24
    mesitylene 134.92
    ε-caprolactone 448.06
    p-cymene 149.03
    epichlorohydrin 577.27
    1,1,1-trichloroethane 550.11
    2-aminoethanol 34.88
    morpholine-4-carbaldehyde 418.57
    sulfolane 660.81
    2,2,4-trimethylpentane 58.79
    2-methyltetrahydrofuran 748.52
    n-hexyl acetate 233.99
    isooctane 54.97
    2-(2-butoxyethoxy)ethanol 217.28
    sec-butyl acetate 191.09
    tert-butyl acetate 238.63
    decalin 126.83
    glycerin 33.94
    diglyme 426.83
    acrylic acid 93.42
    isopropyl myristate 130.96
    n-butyric acid 191.63
    acetyl acetate 238.15
    di(2-ethylhexyl) phthalate 87.67
    ethyl propionate 234.33
    nitromethane 219.44
    1,2-diethoxyethane 601.61
    benzonitrile 230.4
    trioctyl phosphate 64.45
    1-bromopropane 596.69
    gamma-valerolactone 528.38
    n-decanol 70.2
    triethyl phosphate 135.85
    4-methyl-2-pentanol 73.24
    propionitrile 183.35
    vinylene carbonate 267.6
    1,1,2-trichlorotrifluoroethane 278.68
    DMS 190.13
    cumene 97.48
    2-octanol 60.66
    2-hexanone 287.06
    octyl acetate 135.43
    limonene 285.17
    1,2-dimethoxyethane 349.79
    ethyl orthosilicate 142.56
    tributyl phosphate 98.29
    diacetone alcohol 171.42
    N,N-dimethylaniline 152.03
    acrylonitrile 180.24
    aniline 213.98
    1,3-propanediol 53.58
    bromobenzene 493.99
    dibromomethane 737.55
    1,1,2,2-tetrachloroethane 633.67
    2-methyl-cyclohexyl acetate 236.39
    tetrabutyl urea 134.99
    diisobutyl methanol 147.82
    2-phenylethanol 162.92
    styrene 224.59
    dioctyl adipate 160.56
    dimethyl sulfate 147.31
    ethyl butyrate 425.47
    methyl lactate 68.2
    butyl lactate 100.45
    diethyl carbonate 218.24
    propanediol butyl ether 78.98
    triethyl orthoformate 256.55
    p-tert-butyltoluene 138.65
    methyl 4-tert-butylbenzoate 142.63
    morpholine 500.68
    tert-butylamine 104.91
    n-dodecanol 62.55
    dimethoxymethane 264.54
    ethylene carbonate 231.4
    cyrene 136.73
    2-ethoxyethyl acetate 253.97
    2-ethylhexyl acetate 394.96
    1,2,4-trichlorobenzene 344.33
    4-methylpyridine 483.92
    dibutyl ether 372.51
    2,6-dimethyl-4-heptanol 147.82
    DEF 352.95
    dimethyl isosorbide 357.05
    tetrachloroethylene 469.93
    eugenol 120.75
    triacetin 195.9
    span 80 157.08
    1,4-butanediol 24.22
    1,1-dichloroethane 493.46
    2-methyl-1-pentanol 104.66
    methyl formate 82.66
    2-methyl-1-butanol 101.65
    n-decane 71.45
    butyronitrile 214.93
    3,7-dimethyl-1-octanol 126.61
    1-chlorooctane 156.82
    1-chlorotetradecane 73.65
    n-nonane 82.27
    undecane 51.0
    tert-butylcyclohexane 99.52
    cyclooctane 185.51
    cyclopentanol 170.4
    tetrahydropyran 742.44
    tert-amyl methyl ether 204.72
    2,5,8-trioxanonane 320.19
    1-hexene 389.26
    2-isopropoxyethanol 102.22
    2,2,2-trifluoroethanol 35.17
    methyl butyrate 277.35

    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