1,4-Cyclohexadiene

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  • Identifiers

    CAS number
    628-41-1

    Molecular formula
    C6H8

    SMILES
    C1C=CCC=C1

    Safety labels

    Flammable
    Flammable

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Citrus 42.38%
    Sweet 36.96%
    Gassy 33.13%
    Dry 22.31%
    Lemon 21.87%
    Warm 19.7%
    Musk 19.16%
    Spicy 18.44%
    Earthy 17.63%
    Metallic 17.34%

     

    Flavor
    Ammoniacal 26.61%
    Shrimp 20.83%
    Animal 20.19%
    Alkaline 18.98%
    Tarry 18.08%
    Tar 17.88%
    Terpentine 17.48%
    Rotten 17.11%
    Nitrile 16.37%
    Citric 16.3%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.89 (weak base)

    Molecular weight
    80.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    88°C

    Flash point

    • -3.49 ˚C est.

  • Synonyms

    • 1,4-CYCLOHEXADIENE
    • Cyclohexa-1,4-diene
    • 628-41-1
    • 0F8Z5909QZ
    • DTXSID0060854
    • CHEBI:37611
    • RefChem:73171
    • DTXCID6043547
    • 211-043-1
    • 1,4-Dihydrobenzene
    • 1,4-Cyclohexanediene
    • MFCD00001535
    • 1,4-Cyclohexadiene ~0.1% hydroquinone as stabilizer
    • EINECS 211-043-1
    • 1,4-Cyclohexadiene, 97%
    • UNII-0F8Z5909QZ
    • 1,4 cyclohexadiene
    • SCHEMBL22260
    • SCHEMBL44190
    • SCHEMBL65096
    • SCHEMBL150525
    • SCHEMBL322563
    • SCHEMBL552348
    • SCHEMBL1829489
    • SCHEMBL2721254
    • SCHEMBL6165448
    • SCHEMBL17421766
    • AKOS015902349
    • BP-31161
    • 1,4-Cyclohexadiene (stabilized with BHT)
    • NS00035192
    • 1,4-Cyclohexadiene, purum, >=97.0% (GC)
    • D89254
    • EN300-112479
    • F102018
    • Q161523
    • InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H
    • 628-41-1

  • Applications

    1,4-Cyclohexadiene is primarily used as a synthetic building block in organic synthesis, acting as a diene in Diels–Alder cycloadditions to access bicyclic and polycyclic frameworks; it is commonly evaluated as an intermediate for preparing substituted cyclohexene derivatives used in pharmaceutical and agrochemical research; in polymer and materials chemistry, it can be employed to introduce conjugated diene units or as a precursor for specialty resins and coatings; it also serves as a reactive intermediate in industrial process development and route exploration, with handling and use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.92
    methanol 19.25
    isopropanol 22.32
    water 0.04
    ethyl acetate 133.76
    n-propanol 31.17
    acetone 59.06
    n-butanol 32.58
    acetonitrile 59.55
    DMF 69.63
    toluene 108.06
    isobutanol 21.46
    1,4-dioxane 141.28
    methyl acetate 84.8
    THF 210.45
    2-butanone 86.03
    n-pentanol 26.95
    sec-butanol 32.47
    n-hexane 44.28
    ethylene glycol 5.85
    NMP 101.89
    cyclohexane 54.11
    DMSO 82.8
    n-butyl acetate 125.5
    n-octanol 27.74
    chloroform 355.52
    n-propyl acetate 70.17
    acetic acid 37.22
    dichloromethane 286.23
    cyclohexanone 98.73
    propylene glycol 11.61
    isopropyl acetate 79.13
    DMAc 83.52
    2-ethoxyethanol 36.18
    isopentanol 29.77
    n-heptane 69.54
    ethyl formate 35.66
    1,2-dichloroethane 159.46
    n-hexanol 50.25
    2-methoxyethanol 47.92
    isobutyl acetate 46.5
    tetrachloromethane 69.17
    n-pentyl acetate 57.05
    transcutol 206.31
    n-heptanol 27.25
    ethylbenzene 62.95
    MIBK 52.2
    2-propoxyethanol 68.83
    tert-butanol 33.47
    MTBE 63.21
    2-butoxyethanol 43.13
    propionic acid 41.7
    o-xylene 67.38
    formic acid 6.13
    diethyl ether 107.38
    m-xylene 65.88
    p-xylene 64.74
    chlorobenzene 106.38
    dimethyl carbonate 36.08
    n-octane 21.49
    formamide 11.83
    cyclopentanone 147.1
    2-pentanone 82.8
    anisole 95.56
    cyclopentyl methyl ether 124.7
    gamma-butyrolactone 146.15
    1-methoxy-2-propanol 53.51
    pyridine 174.84
    3-pentanone 84.6
    furfural 127.32
    n-dodecane 12.81
    diethylene glycol 32.69
    diisopropyl ether 45.9
    tert-amyl alcohol 40.3
    acetylacetone 100.77
    n-hexadecane 14.32
    acetophenone 80.75
    methyl propionate 80.86
    isopentyl acetate 89.44
    trichloroethylene 302.0
    n-nonanol 28.87
    cyclohexanol 39.08
    benzyl alcohol 39.51
    2-ethylhexanol 51.29
    isooctanol 23.81
    dipropyl ether 154.03
    1,2-dichlorobenzene 104.42
    ethyl lactate 29.48
    propylene carbonate 103.3
    n-methylformamide 25.3
    2-pentanol 31.52
    n-pentane 31.74
    1-propoxy-2-propanol 77.19
    1-methoxy-2-propyl acetate 107.99
    2-(2-methoxypropoxy) propanol 62.75
    mesitylene 44.37
    ε-caprolactone 104.21
    p-cymene 57.14
    epichlorohydrin 164.46
    1,1,1-trichloroethane 207.17
    2-aminoethanol 13.42
    morpholine-4-carbaldehyde 106.15
    sulfolane 156.21
    2,2,4-trimethylpentane 16.28
    2-methyltetrahydrofuran 157.33
    n-hexyl acetate 67.08
    isooctane 13.44
    2-(2-butoxyethoxy)ethanol 72.63
    sec-butyl acetate 60.22
    tert-butyl acetate 77.76
    decalin 35.8
    glycerin 15.92
    diglyme 159.8
    acrylic acid 36.98
    isopropyl myristate 44.85
    n-butyric acid 66.14
    acetyl acetate 102.65
    di(2-ethylhexyl) phthalate 33.43
    ethyl propionate 83.05
    nitromethane 67.52
    1,2-diethoxyethane 145.97
    benzonitrile 71.64
    trioctyl phosphate 21.24
    1-bromopropane 140.86
    gamma-valerolactone 120.1
    n-decanol 23.22
    triethyl phosphate 54.27
    4-methyl-2-pentanol 22.52
    propionitrile 61.83
    vinylene carbonate 81.02
    1,1,2-trichlorotrifluoroethane 112.33
    DMS 64.93
    cumene 43.11
    2-octanol 19.96
    2-hexanone 68.65
    octyl acetate 48.81
    limonene 83.9
    1,2-dimethoxyethane 92.69
    ethyl orthosilicate 54.64
    tributyl phosphate 29.64
    diacetone alcohol 60.16
    N,N-dimethylaniline 69.48
    acrylonitrile 66.1
    aniline 70.06
    1,3-propanediol 18.58
    bromobenzene 150.26
    dibromomethane 215.48
    1,1,2,2-tetrachloroethane 251.89
    2-methyl-cyclohexyl acetate 82.01
    tetrabutyl urea 39.22
    diisobutyl methanol 41.66
    2-phenylethanol 53.81
    styrene 84.12
    dioctyl adipate 62.58
    dimethyl sulfate 56.6
    ethyl butyrate 138.51
    methyl lactate 33.65
    butyl lactate 35.22
    diethyl carbonate 84.65
    propanediol butyl ether 30.0
    triethyl orthoformate 92.57
    p-tert-butyltoluene 54.93
    methyl 4-tert-butylbenzoate 69.45
    morpholine 127.83
    tert-butylamine 30.37
    n-dodecanol 20.58
    dimethoxymethane 62.03
    ethylene carbonate 64.47
    cyrene 52.39
    2-ethoxyethyl acetate 76.36
    2-ethylhexyl acetate 89.51
    1,2,4-trichlorobenzene 125.15
    4-methylpyridine 127.91
    dibutyl ether 89.24
    2,6-dimethyl-4-heptanol 41.66
    DEF 95.09
    dimethyl isosorbide 128.5
    tetrachloroethylene 149.65
    eugenol 52.72
    triacetin 82.68
    span 80 62.14
    1,4-butanediol 7.94
    1,1-dichloroethane 149.8
    2-methyl-1-pentanol 29.2
    methyl formate 20.27
    2-methyl-1-butanol 31.17
    n-decane 21.0
    butyronitrile 61.08
    3,7-dimethyl-1-octanol 36.39
    1-chlorooctane 45.75
    1-chlorotetradecane 23.84
    n-nonane 22.73
    undecane 15.45
    tert-butylcyclohexane 28.74
    cyclooctane 35.12
    cyclopentanol 39.07
    tetrahydropyran 136.15
    tert-amyl methyl ether 65.84
    2,5,8-trioxanonane 121.93
    1-hexene 77.84
    2-isopropoxyethanol 32.73
    2,2,2-trifluoroethanol 14.74
    methyl butyrate 82.47

    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