1,4-Cyclohexadiene, 1-ethyl-

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  • Identifiers

    CAS number
    19841-74-8

    Molecular formula
    C8H12

    SMILES
    CCC1=CCC=CC1

    Safety labels

  • Odor profile

    Fragrance
    Citrus 62.1%
    Spicy 43.55%
    Herbal 42.44%
    Woody 41.49%
    Lemon 39.47%
    Gassy 32.21%
    Terpenic 30.4%
    Fresh 28.09%
    Dry 27.52%
    Sweet 26.34%

     

    Flavor
    Spice 39.23%
    Woody 36.68%
    Herbal 33.77%
    Wood 30.56%
    Spicy 24.39%
    Mint 24.16%
    Terpene 23.74%
    Terpentine 22.49%
    Shrimp 21.59%
    Citric 20.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    10.21 (weak base)

    Molecular weight
    108.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    141°C

    Flash point

    • 25.08 ˚C est.

  • Synonyms

    • 19841-74-8
    • 1,4-Cyclohexadiene, 1-ethyl-
    • DTXSID40173585
    • RefChem:1053229
    • DTXCID9096076
    • 1-Ethyl-1,4-cyclohexadiene
    • 1-ethylcyclohexa-1,4-diene
    • NSC102771
    • SCHEMBL1898403
    • SCHEMBL6443901
    • SCHEMBL6443904
    • PUQJLFYISQDJKP-UHFFFAOYSA-N
    • AKOS006274310
    • NSC 102771
    • NSC-102771
    • H56979
    • InChI=1/C8H12/c1-2-8-6-4-3-5-7-8/h3-4,7H,2,5-6H2,1H
    • 19841-74-8

  • Applications

    1,4-Cyclohexadiene, 1-ethyl- is primarily used as an intermediate in organic synthesis, serving as a conjugated diene building block for subsequent functionalization. In industrial manufacturing it functions as a precursor to specialty cyclic compounds and related intermediates for pharmaceuticals and agrochemicals. In polymer and coatings chemistry, its diene functionality enables Diels-Alder-type cycloadditions and other derivatizations to form adducts or crosslinked materials. It may also be explored as a reactive intermediate in formulation development for coatings or inks, and as a synthetic starting point in research programs aimed at expanding chemical diversity in pharmaceutical or agrochemical pipelines.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 452.83
    methanol 261.12
    isopropanol 454.72
    water 0.07
    ethyl acetate 1291.53
    n-propanol 513.04
    acetone 780.19
    n-butanol 621.41
    acetonitrile 737.95
    DMF 529.3
    toluene 1161.36
    isobutanol 404.32
    1,4-dioxane 1875.92
    methyl acetate 800.04
    THF 2026.23
    2-butanone 982.02
    n-pentanol 479.41
    sec-butanol 587.1
    n-hexane 732.56
    ethylene glycol 39.36
    NMP 697.06
    cyclohexane 862.36
    DMSO 742.07
    n-butyl acetate 1885.05
    n-octanol 386.48
    chloroform 2254.43
    n-propyl acetate 743.46
    acetic acid 254.79
    dichloromethane 1924.67
    cyclohexanone 1348.15
    propylene glycol 87.48
    isopropyl acetate 754.59
    DMAc 491.93
    2-ethoxyethanol 393.05
    isopentanol 587.57
    n-heptane 750.3
    ethyl formate 358.71
    1,2-dichloroethane 1259.85
    n-hexanol 1079.86
    2-methoxyethanol 470.79
    isobutyl acetate 537.01
    tetrachloromethane 652.54
    n-pentyl acetate 610.43
    transcutol 1952.61
    n-heptanol 373.0
    ethylbenzene 474.8
    MIBK 693.7
    2-propoxyethanol 985.17
    tert-butanol 730.28
    MTBE 1306.26
    2-butoxyethanol 443.65
    propionic acid 334.03
    o-xylene 511.13
    formic acid 32.91
    diethyl ether 2028.61
    m-xylene 625.74
    p-xylene 478.85
    chlorobenzene 898.26
    dimethyl carbonate 206.17
    n-octane 210.12
    formamide 57.56
    cyclopentanone 1178.04
    2-pentanone 992.56
    anisole 702.98
    cyclopentyl methyl ether 1448.37
    gamma-butyrolactone 937.3
    1-methoxy-2-propanol 513.83
    pyridine 1453.4
    3-pentanone 860.34
    furfural 738.05
    n-dodecane 121.28
    diethylene glycol 314.16
    diisopropyl ether 657.59
    tert-amyl alcohol 647.65
    acetylacetone 778.67
    n-hexadecane 139.92
    acetophenone 470.27
    methyl propionate 661.98
    isopentyl acetate 1242.21
    trichloroethylene 1721.38
    n-nonanol 368.22
    cyclohexanol 655.76
    benzyl alcohol 319.49
    2-ethylhexanol 871.86
    isooctanol 332.71
    dipropyl ether 1862.67
    1,2-dichlorobenzene 704.77
    ethyl lactate 186.74
    propylene carbonate 607.17
    n-methylformamide 192.29
    2-pentanol 606.26
    n-pentane 587.63
    1-propoxy-2-propanol 979.84
    1-methoxy-2-propyl acetate 888.83
    2-(2-methoxypropoxy) propanol 471.18
    mesitylene 397.74
    ε-caprolactone 1092.73
    p-cymene 397.36
    epichlorohydrin 1291.66
    1,1,1-trichloroethane 1678.02
    2-aminoethanol 112.25
    morpholine-4-carbaldehyde 812.06
    sulfolane 966.6
    2,2,4-trimethylpentane 194.84
    2-methyltetrahydrofuran 2002.81
    n-hexyl acetate 769.68
    isooctane 196.72
    2-(2-butoxyethoxy)ethanol 679.94
    sec-butyl acetate 548.81
    tert-butyl acetate 850.5
    decalin 292.98
    glycerin 101.74
    diglyme 1221.2
    acrylic acid 206.33
    isopropyl myristate 373.64
    n-butyric acid 663.98
    acetyl acetate 595.37
    di(2-ethylhexyl) phthalate 224.14
    ethyl propionate 659.95
    nitromethane 474.17
    1,2-diethoxyethane 1581.35
    benzonitrile 624.11
    trioctyl phosphate 176.48
    1-bromopropane 1753.06
    gamma-valerolactone 1065.08
    n-decanol 290.16
    triethyl phosphate 293.69
    4-methyl-2-pentanol 386.13
    propionitrile 844.77
    vinylene carbonate 507.98
    1,1,2-trichlorotrifluoroethane 558.91
    DMS 399.91
    cumene 296.16
    2-octanol 280.82
    2-hexanone 840.49
    octyl acetate 419.38
    limonene 712.76
    1,2-dimethoxyethane 1042.12
    ethyl orthosilicate 326.92
    tributyl phosphate 242.78
    diacetone alcohol 565.56
    N,N-dimethylaniline 424.33
    acrylonitrile 640.43
    aniline 629.4
    1,3-propanediol 196.22
    bromobenzene 1204.56
    dibromomethane 1757.81
    1,1,2,2-tetrachloroethane 1512.89
    2-methyl-cyclohexyl acetate 595.81
    tetrabutyl urea 322.11
    diisobutyl methanol 461.43
    2-phenylethanol 541.52
    styrene 633.3
    dioctyl adipate 388.55
    dimethyl sulfate 264.99
    ethyl butyrate 1184.75
    methyl lactate 174.99
    butyl lactate 294.71
    diethyl carbonate 553.05
    propanediol butyl ether 288.01
    triethyl orthoformate 656.98
    p-tert-butyltoluene 373.81
    methyl 4-tert-butylbenzoate 405.29
    morpholine 1660.04
    tert-butylamine 645.25
    n-dodecanol 245.14
    dimethoxymethane 628.29
    ethylene carbonate 484.71
    cyrene 279.9
    2-ethoxyethyl acetate 658.85
    2-ethylhexyl acetate 1104.62
    1,2,4-trichlorobenzene 752.55
    4-methylpyridine 1371.05
    dibutyl ether 1137.51
    2,6-dimethyl-4-heptanol 461.43
    DEF 899.21
    dimethyl isosorbide 803.14
    tetrachloroethylene 933.44
    eugenol 336.23
    triacetin 469.52
    span 80 450.75
    1,4-butanediol 83.77
    1,1-dichloroethane 1482.25
    2-methyl-1-pentanol 483.76
    methyl formate 144.82
    2-methyl-1-butanol 575.91
    n-decane 214.24
    butyronitrile 984.03
    3,7-dimethyl-1-octanol 479.92
    1-chlorooctane 519.93
    1-chlorotetradecane 216.38
    n-nonane 241.94
    undecane 151.88
    tert-butylcyclohexane 278.2
    cyclooctane 368.6
    cyclopentanol 490.6
    tetrahydropyran 2439.52
    tert-amyl methyl ether 904.45
    2,5,8-trioxanonane 841.39
    1-hexene 1368.04
    2-isopropoxyethanol 382.78
    2,2,2-trifluoroethanol 67.58
    methyl butyrate 764.69

    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