(3E)-3-ethylhexa-1,3-diene

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  • Identifiers

    CAS number
    2080-89-9

    Molecular formula
    C8H14

    SMILES
    CC/C=C(\CC)/C=C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 63.05%
    Green 55.68%
    Citrus 45.49%
    Fresh 43.37%
    Fruity 41.86%
    Gassy 40.58%
    Woody 37.13%
    Terpenic 34.16%
    Spicy 31.44%
    Lemon 29.7%

     

    Flavor
    Citrus 51.46%
    Herbal 32.36%
    Green 31.85%
    Spicy 30.15%
    Sweet 28.57%
    Terpene 27.81%
    Woody 26.72%
    Fresh 24.33%
    Wood 23.61%
    Orange 23.38%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    10.11 (weak base)

    Molecular weight
    110.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    122°C

    Flash point

    • 12.46 ˚C est.

  • Synonyms

    • (3E)-3-ethylhexa-1,3-diene
    • 3-ethyl-1,3-hexadiene
    • 2080-89-9
    • SCHEMBL3639789
    • (3E)-3-ethyl-hexa-1,3-diene
    • Q24735189
    • 2080-89-9

  • Applications

    (3E)-3-ethylhexa-1,3-diene (CAS 2080-89-9) is used as a synthetic intermediate and building block in organic synthesis, capable of acting as a monomer or comonomer in dienic polymers and related elastomeric materials; it is also evaluated for fragrance industry applications as a precursor to odorant compounds; in coatings, resins, and inks, it can serve as a reactive monomer or crosslinkable component to improve film formation and durability; and, owing to its conjugated diene structure, it is a versatile building block for the development of specialty chemicals and advanced materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 498.59
    methanol 338.03
    isopropanol 501.98
    water 0.05
    ethyl acetate 1042.75
    n-propanol 555.65
    acetone 1012.08
    n-butanol 722.3
    acetonitrile 674.82
    DMF 683.2
    toluene 941.6
    isobutanol 501.42
    1,4-dioxane 1766.55
    methyl acetate 742.63
    THF 2791.46
    2-butanone 1071.45
    n-pentanol 546.21
    sec-butanol 610.94
    n-hexane 1276.58
    ethylene glycol 35.97
    NMP 1066.62
    cyclohexane 1356.15
    DMSO 880.27
    n-butyl acetate 2646.05
    n-octanol 571.4
    chloroform 1865.99
    n-propyl acetate 890.8
    acetic acid 266.34
    dichloromethane 1883.67
    cyclohexanone 1700.38
    propylene glycol 66.19
    isopropyl acetate 714.49
    DMAc 534.4
    2-ethoxyethanol 415.37
    isopentanol 733.02
    n-heptane 1330.41
    ethyl formate 413.26
    1,2-dichloroethane 1300.53
    n-hexanol 1396.56
    2-methoxyethanol 511.76
    isobutyl acetate 636.67
    tetrachloromethane 722.03
    n-pentyl acetate 874.15
    transcutol 1586.72
    n-heptanol 536.18
    ethylbenzene 547.02
    MIBK 718.92
    2-propoxyethanol 1099.46
    tert-butanol 887.96
    MTBE 1564.21
    2-butoxyethanol 522.37
    propionic acid 308.45
    o-xylene 484.5
    formic acid 30.1
    diethyl ether 1956.35
    m-xylene 617.12
    p-xylene 590.44
    chlorobenzene 949.49
    dimethyl carbonate 186.98
    n-octane 385.1
    formamide 52.81
    cyclopentanone 1606.21
    2-pentanone 1065.07
    anisole 701.16
    cyclopentyl methyl ether 1609.73
    gamma-butyrolactone 1270.03
    1-methoxy-2-propanol 501.13
    pyridine 1283.84
    3-pentanone 838.55
    furfural 854.27
    n-dodecane 194.17
    diethylene glycol 322.1
    diisopropyl ether 757.39
    tert-amyl alcohol 856.63
    acetylacetone 776.43
    n-hexadecane 224.7
    acetophenone 516.95
    methyl propionate 598.75
    isopentyl acetate 1813.68
    trichloroethylene 1828.56
    n-nonanol 504.71
    cyclohexanol 852.73
    benzyl alcohol 338.22
    2-ethylhexanol 1215.47
    isooctanol 479.4
    dipropyl ether 2368.84
    1,2-dichlorobenzene 814.72
    ethyl lactate 218.01
    propylene carbonate 777.94
    n-methylformamide 232.28
    2-pentanol 688.6
    n-pentane 823.37
    1-propoxy-2-propanol 1132.4
    1-methoxy-2-propyl acetate 972.4
    2-(2-methoxypropoxy) propanol 510.79
    mesitylene 447.45
    ε-caprolactone 1227.98
    p-cymene 573.36
    epichlorohydrin 1522.74
    1,1,1-trichloroethane 1803.34
    2-aminoethanol 101.38
    morpholine-4-carbaldehyde 820.19
    sulfolane 1432.46
    2,2,4-trimethylpentane 307.44
    2-methyltetrahydrofuran 2466.29
    n-hexyl acetate 1069.92
    isooctane 299.71
    2-(2-butoxyethoxy)ethanol 704.22
    sec-butyl acetate 623.23
    tert-butyl acetate 875.16
    decalin 474.06
    glycerin 83.58
    diglyme 1176.01
    acrylic acid 192.48
    isopropyl myristate 523.82
    n-butyric acid 694.72
    acetyl acetate 476.31
    di(2-ethylhexyl) phthalate 300.15
    ethyl propionate 730.99
    nitromethane 470.31
    1,2-diethoxyethane 1651.4
    benzonitrile 677.96
    trioctyl phosphate 280.21
    1-bromopropane 1873.17
    gamma-valerolactone 1248.35
    n-decanol 396.11
    triethyl phosphate 404.85
    4-methyl-2-pentanol 426.88
    propionitrile 749.21
    vinylene carbonate 547.32
    1,1,2-trichlorotrifluoroethane 608.33
    DMS 430.79
    cumene 367.01
    2-octanol 457.84
    2-hexanone 1084.34
    octyl acetate 572.32
    limonene 1075.14
    1,2-dimethoxyethane 1275.72
    ethyl orthosilicate 435.3
    tributyl phosphate 369.62
    diacetone alcohol 600.71
    N,N-dimethylaniline 470.55
    acrylonitrile 568.79
    aniline 549.83
    1,3-propanediol 215.2
    bromobenzene 1230.99
    dibromomethane 1771.06
    1,1,2,2-tetrachloroethane 1529.49
    2-methyl-cyclohexyl acetate 824.52
    tetrabutyl urea 475.19
    diisobutyl methanol 677.1
    2-phenylethanol 611.44
    styrene 703.51
    dioctyl adipate 496.77
    dimethyl sulfate 266.43
    ethyl butyrate 1450.46
    methyl lactate 174.75
    butyl lactate 395.31
    diethyl carbonate 681.84
    propanediol butyl ether 352.79
    triethyl orthoformate 840.02
    p-tert-butyltoluene 538.7
    methyl 4-tert-butylbenzoate 481.33
    morpholine 1747.26
    tert-butylamine 827.58
    n-dodecanol 328.67
    dimethoxymethane 658.81
    ethylene carbonate 524.38
    cyrene 344.09
    2-ethoxyethyl acetate 745.44
    2-ethylhexyl acetate 1684.15
    1,2,4-trichlorobenzene 831.59
    4-methylpyridine 1375.45
    dibutyl ether 1555.08
    2,6-dimethyl-4-heptanol 677.1
    DEF 939.88
    dimethyl isosorbide 1000.95
    tetrachloroethylene 1022.98
    eugenol 400.07
    triacetin 517.06
    span 80 512.64
    1,4-butanediol 92.97
    1,1-dichloroethane 1573.88
    2-methyl-1-pentanol 590.13
    methyl formate 193.13
    2-methyl-1-butanol 691.66
    n-decane 348.88
    butyronitrile 1064.32
    3,7-dimethyl-1-octanol 656.63
    1-chlorooctane 791.66
    1-chlorotetradecane 328.1
    n-nonane 432.7
    undecane 248.52
    tert-butylcyclohexane 465.3
    cyclooctane 587.24
    cyclopentanol 723.24
    tetrahydropyran 2840.1
    tert-amyl methyl ether 1106.6
    2,5,8-trioxanonane 804.49
    1-hexene 1982.82
    2-isopropoxyethanol 380.61
    2,2,2-trifluoroethanol 59.17
    methyl butyrate 929.95

    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