3-Ethyl-3-hexene

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  • Identifiers

    CAS number
    16789-51-8

    Molecular formula
    C8H16

    SMILES
    CCC=C(CC)CC

    Safety labels

  • Odor profile

    Fragrance
    Gassy 49.61%
    Fresh 38.47%
    Sweet 33.37%
    Citrus 32.9%
    Herbal 32.29%
    Ethereal 29.95%
    Green 28.24%
    Fruity 27.8%
    Lemon 22.01%
    Woody 21.22%

     

    Flavor
    Citrus 38.14%
    Fresh 29.14%
    Gasoline 26.8%
    Alkane 25.42%
    Green 21.62%
    Woody 21.5%
    Delicate 20.8%
    Low 20.68%
    Rotten 20.55%
    Diterpene 20.54%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    11.31 (strong base)

    Molecular weight
    112.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    109°C

    Flash point

    • 12.02 ˚C est.

  • Synonyms

    • 3-Ethyl-3-hexene
    • 16789-51-8
    • (C2H5)2C=CHC2H5
    • 3-Hexene, 3-ethyl
    • DTXSID70168424
    • RefChem:93826
    • DTXCID5090915
    • AUJLDZJNMXNESO-UHFFFAOYSA-N
    • 3-ethylhex-3-ene
    • 3-Hexene, 3-ethyl-
    • SCHEMBL73306
    • SCHEMBL3460760
    • SCHEMBL7607357
    • SCHEMBL8608095
    • SCHEMBL8608098
    • MFCD00059249
    • 16789-51-8

  • Applications

    3-Ethyl-3-hexene (CAS 16789-51-8) is primarily used as an intermediate and building block for organic synthesis in industrial manufacturing. It can serve as a reactive component to access more complex hydrocarbons and may also function as a solvent or processing aid in certain formulation systems. In the polymers and plastics sector, it can act as a monomer or comonomer to introduce branching and alter polymer chain properties. In coatings and inks, it can function as a reactive diluent or monomer for various formulations. In adhesives, it can participate in curing chemistries as a reactive monomer. In perfumery and cosmetics, it may be evaluated as a fragrance ingredient or odorant. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 441.78
    methanol 262.67
    isopropanol 542.82
    water 0.04
    ethyl acetate 1189.81
    n-propanol 606.62
    acetone 1105.68
    n-butanol 845.72
    acetonitrile 763.95
    DMF 733.94
    toluene 1370.52
    isobutanol 592.09
    1,4-dioxane 2236.3
    methyl acetate 871.51
    THF 3476.26
    2-butanone 1294.47
    n-pentanol 594.54
    sec-butanol 787.73
    n-hexane 2185.3
    ethylene glycol 33.03
    NMP 1371.52
    cyclohexane 2430.33
    DMSO 809.51
    n-butyl acetate 3230.98
    n-octanol 814.0
    chloroform 2744.48
    n-propyl acetate 1064.98
    acetic acid 267.72
    dichloromethane 2478.9
    cyclohexanone 2476.01
    propylene glycol 74.55
    isopropyl acetate 955.29
    DMAc 683.69
    2-ethoxyethanol 426.19
    isopentanol 885.42
    n-heptane 2702.58
    ethyl formate 465.17
    1,2-dichloroethane 1855.32
    n-hexanol 1600.95
    2-methoxyethanol 542.04
    isobutyl acetate 810.8
    tetrachloromethane 1117.43
    n-pentyl acetate 1328.75
    transcutol 1697.3
    n-heptanol 755.35
    ethylbenzene 849.64
    MIBK 928.23
    2-propoxyethanol 1162.69
    tert-butanol 1048.66
    MTBE 2115.95
    2-butoxyethanol 686.89
    propionic acid 352.37
    o-xylene 799.21
    formic acid 26.23
    diethyl ether 2552.72
    m-xylene 901.04
    p-xylene 909.38
    chlorobenzene 1305.91
    dimethyl carbonate 223.94
    n-octane 795.24
    formamide 49.24
    cyclopentanone 2140.66
    2-pentanone 1282.3
    anisole 965.21
    cyclopentyl methyl ether 2393.7
    gamma-butyrolactone 1657.06
    1-methoxy-2-propanol 544.0
    pyridine 1735.15
    3-pentanone 1133.56
    furfural 1051.17
    n-dodecane 357.83
    diethylene glycol 305.81
    diisopropyl ether 1151.76
    tert-amyl alcohol 1133.54
    acetylacetone 941.8
    n-hexadecane 419.68
    acetophenone 705.4
    methyl propionate 724.24
    isopentyl acetate 2332.83
    trichloroethylene 2471.31
    n-nonanol 740.25
    cyclohexanol 1209.97
    benzyl alcohol 411.22
    2-ethylhexanol 1831.4
    isooctanol 716.4
    dipropyl ether 3711.61
    1,2-dichlorobenzene 1162.34
    ethyl lactate 260.68
    propylene carbonate 1017.13
    n-methylformamide 237.91
    2-pentanol 878.44
    n-pentane 1328.6
    1-propoxy-2-propanol 1374.83
    1-methoxy-2-propyl acetate 1208.47
    2-(2-methoxypropoxy) propanol 585.5
    mesitylene 675.2
    ε-caprolactone 1726.72
    p-cymene 1003.33
    epichlorohydrin 1908.33
    1,1,1-trichloroethane 2683.63
    2-aminoethanol 104.28
    morpholine-4-carbaldehyde 1008.38
    sulfolane 1864.06
    2,2,4-trimethylpentane 533.55
    2-methyltetrahydrofuran 3572.6
    n-hexyl acetate 1602.92
    isooctane 475.32
    2-(2-butoxyethoxy)ethanol 818.03
    sec-butyl acetate 828.06
    tert-butyl acetate 1208.99
    decalin 890.19
    glycerin 90.12
    diglyme 1503.25
    acrylic acid 225.43
    isopropyl myristate 828.91
    n-butyric acid 810.17
    acetyl acetate 576.74
    di(2-ethylhexyl) phthalate 402.54
    ethyl propionate 965.63
    nitromethane 477.7
    1,2-diethoxyethane 2217.96
    benzonitrile 840.81
    trioctyl phosphate 403.4
    1-bromopropane 2609.78
    gamma-valerolactone 1603.98
    n-decanol 572.0
    triethyl phosphate 621.56
    4-methyl-2-pentanol 564.03
    propionitrile 983.9
    vinylene carbonate 698.58
    1,1,2-trichlorotrifluoroethane 744.92
    DMS 581.35
    cumene 586.27
    2-octanol 699.87
    2-hexanone 1330.27
    octyl acetate 856.96
    limonene 2031.06
    1,2-dimethoxyethane 1476.77
    ethyl orthosilicate 694.32
    tributyl phosphate 525.75
    diacetone alcohol 738.89
    N,N-dimethylaniline 679.15
    acrylonitrile 712.75
    aniline 727.61
    1,3-propanediol 219.18
    bromobenzene 1742.05
    dibromomethane 2389.28
    1,1,2,2-tetrachloroethane 2296.07
    2-methyl-cyclohexyl acetate 1258.97
    tetrabutyl urea 676.45
    diisobutyl methanol 1107.96
    2-phenylethanol 740.18
    styrene 1034.55
    dioctyl adipate 764.12
    dimethyl sulfate 304.56
    ethyl butyrate 1969.63
    methyl lactate 194.87
    butyl lactate 550.92
    diethyl carbonate 953.64
    propanediol butyl ether 415.21
    triethyl orthoformate 1291.78
    p-tert-butyltoluene 955.36
    methyl 4-tert-butylbenzoate 700.66
    morpholine 2130.8
    tert-butylamine 1101.39
    n-dodecanol 472.66
    dimethoxymethane 737.08
    ethylene carbonate 701.84
    cyrene 436.53
    2-ethoxyethyl acetate 991.26
    2-ethylhexyl acetate 2297.41
    1,2,4-trichlorobenzene 1194.45
    4-methylpyridine 1766.94
    dibutyl ether 2573.76
    2,6-dimethyl-4-heptanol 1107.96
    DEF 1278.63
    dimethyl isosorbide 1276.07
    tetrachloroethylene 1534.68
    eugenol 514.44
    triacetin 716.86
    span 80 693.47
    1,4-butanediol 94.14
    1,1-dichloroethane 2047.18
    2-methyl-1-pentanol 689.01
    methyl formate 202.05
    2-methyl-1-butanol 846.7
    n-decane 701.84
    butyronitrile 1336.24
    3,7-dimethyl-1-octanol 995.18
    1-chlorooctane 1358.05
    1-chlorotetradecane 559.37
    n-nonane 874.58
    undecane 467.16
    tert-butylcyclohexane 843.39
    cyclooctane 1156.29
    cyclopentanol 1024.75
    tetrahydropyran 3773.47
    tert-amyl methyl ether 1663.11
    2,5,8-trioxanonane 973.03
    1-hexene 2906.13
    2-isopropoxyethanol 426.61
    2,2,2-trifluoroethanol 69.19
    methyl butyrate 1198.95

    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