2,6-Octadiene

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  • Identifiers

    CAS number
    4974-27-0

    Molecular formula
    C8H14

    SMILES
    CC=CCCC=CC

    Safety labels

  • Odor profile

    Fragrance
    Green 58.94%
    Gassy 50.68%
    Citrus 44.67%
    Herbal 44.38%
    Fresh 35.98%
    Vegetable 31.09%
    Tropical 27.77%
    Floral 27.71%
    Leafy 26.94%
    Sweet 25.65%

     

    Flavor
    Citrus 29.1%
    Oriental 20.61%
    Pumpkin 19.78%
    Honeydew 19.25%
    Low 19.22%
    Diterpene 19.22%
    Tar 19.11%
    Opoponax 19.06%
    Biscuit 18.97%
    Skunky 18.81%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    9.54 (weak base)

    Molecular weight
    110.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    123°C

    Flash point

    • 18.5 ˚C est.

  • Synonyms

    • 2,6-Octadiene
    • 4974-27-0
    • CHEBI:111518
    • RefChem:1060348
    • octa-2,6-diene
    • 1,6-Dimethyldiallyl
    • n-Octa-2,6-dien
    • SCHEMBL59994
    • SCHEMBL354192
    • SCHEMBL1775468
    • SCHEMBL2884669
    • SCHEMBL3173296
    • SCHEMBL3499180
    • SCHEMBL4914467
    • SCHEMBL6634748
    • SCHEMBL6656261
    • DTXSID70871108
    • Q27191233
    • 4974-27-0

  • Applications

    2,6-Octadiene is a polyene with two double bonds at positions 2 and 6, used primarily as an intermediate in organic synthesis and as a building block for specialty polymers and resins. In polymer and coatings/inks formulations, it may serve as a monomer or crosslinking component to form materials that cure or crosslink. It can also participate in Diels–Alder reactions with suitable dienophiles to furnish cyclo adducts, supporting complex synthetic routes and material design. In adhesive formulations and related processing, it may act as a reactive component enabling crosslinking and network formation. Additionally, it is regarded as an intermediate in the production of other organic compounds in industrial manufacturing, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 283.76
    methanol 153.48
    isopropanol 297.13
    water 0.02
    ethyl acetate 815.16
    n-propanol 346.52
    acetone 578.97
    n-butanol 513.03
    acetonitrile 293.24
    DMF 352.21
    toluene 951.62
    isobutanol 281.45
    1,4-dioxane 1288.09
    methyl acetate 434.9
    THF 2674.52
    2-butanone 668.32
    n-pentanol 352.05
    sec-butanol 446.08
    n-hexane 1988.84
    ethylene glycol 22.48
    NMP 583.92
    cyclohexane 2433.21
    DMSO 466.18
    n-butyl acetate 1928.42
    n-octanol 313.19
    chloroform 1861.5
    n-propyl acetate 591.42
    acetic acid 169.06
    dichloromethane 1460.73
    cyclohexanone 1257.35
    propylene glycol 56.07
    isopropyl acetate 597.3
    DMAc 333.99
    2-ethoxyethanol 253.42
    isopentanol 474.77
    n-heptane 2549.1
    ethyl formate 227.22
    1,2-dichloroethane 1116.63
    n-hexanol 992.03
    2-methoxyethanol 319.63
    isobutyl acetate 437.59
    tetrachloromethane 640.78
    n-pentyl acetate 552.57
    transcutol 1256.84
    n-heptanol 315.95
    ethylbenzene 510.16
    MIBK 503.41
    2-propoxyethanol 725.0
    tert-butanol 570.11
    MTBE 1342.81
    2-butoxyethanol 343.35
    propionic acid 208.25
    o-xylene 487.44
    formic acid 15.91
    diethyl ether 1909.39
    m-xylene 525.55
    p-xylene 569.27
    chlorobenzene 679.62
    dimethyl carbonate 111.26
    n-octane 474.46
    formamide 26.55
    cyclopentanone 1109.64
    2-pentanone 781.01
    anisole 529.97
    cyclopentyl methyl ether 1625.52
    gamma-butyrolactone 816.6
    1-methoxy-2-propanol 340.31
    pyridine 1123.56
    3-pentanone 640.97
    furfural 538.02
    n-dodecane 173.27
    diethylene glycol 194.61
    diisopropyl ether 738.92
    tert-amyl alcohol 630.02
    acetylacetone 542.02
    n-hexadecane 205.6
    acetophenone 348.75
    methyl propionate 395.55
    isopentyl acetate 1329.45
    trichloroethylene 1448.07
    n-nonanol 311.44
    cyclohexanol 732.19
    benzyl alcohol 223.65
    2-ethylhexanol 1111.19
    isooctanol 301.94
    dipropyl ether 3017.92
    1,2-dichlorobenzene 590.6
    ethyl lactate 135.67
    propylene carbonate 544.84
    n-methylformamide 98.56
    2-pentanol 515.86
    n-pentane 1155.1
    1-propoxy-2-propanol 904.79
    1-methoxy-2-propyl acetate 782.21
    2-(2-methoxypropoxy) propanol 352.52
    mesitylene 381.7
    ε-caprolactone 914.45
    p-cymene 545.05
    epichlorohydrin 1000.21
    1,1,1-trichloroethane 1521.96
    2-aminoethanol 65.84
    morpholine-4-carbaldehyde 513.42
    sulfolane 895.76
    2,2,4-trimethylpentane 368.82
    2-methyltetrahydrofuran 2361.26
    n-hexyl acetate 655.64
    isooctane 308.48
    2-(2-butoxyethoxy)ethanol 486.73
    sec-butyl acetate 483.6
    tert-butyl acetate 720.14
    decalin 678.02
    glycerin 61.58
    diglyme 930.52
    acrylic acid 130.99
    isopropyl myristate 375.34
    n-butyric acid 494.7
    acetyl acetate 410.66
    di(2-ethylhexyl) phthalate 203.85
    ethyl propionate 532.11
    nitromethane 235.95
    1,2-diethoxyethane 1527.01
    benzonitrile 393.14
    trioctyl phosphate 174.44
    1-bromopropane 1923.4
    gamma-valerolactone 798.09
    n-decanol 243.48
    triethyl phosphate 376.02
    4-methyl-2-pentanol 316.14
    propionitrile 452.31
    vinylene carbonate 334.88
    1,1,2-trichlorotrifluoroethane 457.58
    DMS 285.32
    cumene 321.33
    2-octanol 256.98
    2-hexanone 754.1
    octyl acetate 376.91
    limonene 1221.32
    1,2-dimethoxyethane 876.22
    ethyl orthosilicate 445.99
    tributyl phosphate 250.42
    diacetone alcohol 430.97
    N,N-dimethylaniline 373.19
    acrylonitrile 317.59
    aniline 439.43
    1,3-propanediol 133.89
    bromobenzene 966.72
    dibromomethane 1485.23
    1,1,2,2-tetrachloroethane 1438.3
    2-methyl-cyclohexyl acetate 738.26
    tetrabutyl urea 324.17
    diisobutyl methanol 665.13
    2-phenylethanol 429.03
    styrene 618.92
    dioctyl adipate 411.03
    dimethyl sulfate 160.83
    ethyl butyrate 1283.31
    methyl lactate 105.2
    butyl lactate 251.31
    diethyl carbonate 610.0
    propanediol butyl ether 190.38
    triethyl orthoformate 897.04
    p-tert-butyltoluene 532.27
    methyl 4-tert-butylbenzoate 334.68
    morpholine 1351.61
    tert-butylamine 685.17
    n-dodecanol 210.66
    dimethoxymethane 402.77
    ethylene carbonate 344.47
    cyrene 230.13
    2-ethoxyethyl acetate 489.03
    2-ethylhexyl acetate 1336.09
    1,2,4-trichlorobenzene 637.54
    4-methylpyridine 925.66
    dibutyl ether 1514.33
    2,6-dimethyl-4-heptanol 665.13
    DEF 698.02
    dimethyl isosorbide 701.35
    tetrachloroethylene 925.3
    eugenol 249.72
    triacetin 369.64
    span 80 422.94
    1,4-butanediol 46.31
    1,1-dichloroethane 1151.5
    2-methyl-1-pentanol 397.36
    methyl formate 78.09
    2-methyl-1-butanol 451.58
    n-decane 357.78
    butyronitrile 651.44
    3,7-dimethyl-1-octanol 488.84
    1-chlorooctane 636.08
    1-chlorotetradecane 260.5
    n-nonane 457.23
    undecane 234.17
    tert-butylcyclohexane 537.05
    cyclooctane 986.31
    cyclopentanol 545.63
    tetrahydropyran 2735.53
    tert-amyl methyl ether 1092.29
    2,5,8-trioxanonane 588.75
    1-hexene 2327.59
    2-isopropoxyethanol 253.47
    2,2,2-trifluoroethanol 38.19
    methyl butyrate 636.27

    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