1,4-Cyclohexanedione

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  • Identifiers

    CAS number
    637-88-7

    Molecular formula
    C6H8O2

    SMILES
    C1CC(=O)CCC1=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Caramellic 72.17%
    Sweet 60.96%
    Nutty 55.77%
    Burnt 55.08%
    Woody 41.55%
    Buttery 36.19%
    Roasted 35.57%
    Coffee 32.95%
    Tobacco 31.72%
    Musty 30.3%

     

    Flavor
    Sweet 47.38%
    Caramel 41.5%
    Minty 32.19%
    Buttery 30.67%
    Fatty 26.88%
    Maple 26.49%
    Coumarin 26.05%
    Tonka 25.54%
    Coconut 25.14%
    Oily 24.17%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    -0.6

    pKa est.
    7.43 (neutral)

    Molecular weight
    112.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    232°C

    Flash point

    • 86.69 ˚C est.

  • Synonyms

    • 1,4-Cyclohexanedione
    • 637-88-7
    • Cyclohexane-1,4-dione
    • TETRAHYDROQUINONE
    • 1,4-Dioxocyclohexane
    • BJS27Z99AM
    • NSC-7192
    • DTXSID6060929
    • CHEBI:28286
    • RefChem:73177
    • DTXCID5044071
    • 211-306-0
    • 1,4-Cyclohexandione
    • MFCD00001606
    • Cyclohexan-1,4-dione
    • 1,4-Dioxocyclohexane; NSC 7192; Tetrahydroquinone;
    • 1,4-Cyclohexanedione-2,2,3,3,5,5,6,6-d8
    • NSC 7192
    • EINECS 211-306-0
    • 1,4 cyclohexane dione
    • 1,4-cyclohexane-dione
    • AI3-22410
    • cyclohexane-1,4-quinone
    • bmse000513
    • UNII-BJS27Z99AM
    • 1,4-Cyclohexanedione, 98%
    • SCHEMBL150852
    • orb3023663
    • SCHEMBL3121766
    • SCHEMBL7072723
    • NSC7192
    • BB_SC-06510
    • BBL027348
    • SBB059391
    • STK335618
    • AKOS005146041
    • CS-W011270
    • HY-W010554
    • PS-5321
    • BP-30065
    • SY002914
    • DB-311515
    • NS00035568
    • ST51044408
    • EN300-58858
    • 37C887
    • C08063
    • F11265
    • 1,4-Cyclohexanedione, purum, >=98.0% (GC)
    • F078914
    • Q2806566
    • 1,4-Cyclohexanedione, Vetec(TM) reagent grade, 98%
    • Z877626718
    • InChI=1/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H
    • 637-88-7

  • Applications

    1,4-Cyclohexanedione is a symmetric cyclic diketone primarily used as an organic synthesis intermediate. It serves as a versatile building block for heterocyclic compounds such as pyrazoles and dihydropyridines, supporting pharmaceutical and agrochemical development; it is employed as a precursor or functional unit in the preparation of specialty polymers and resins, enabling crosslinking and high-temperature performance; it is used in coatings and inks as a reactive diketone moiety for curing and formulation; and it can participate in adhesive formulations as a reactive site for network formation. Depending on local regulations and formulation limits, its use is determined by specific process requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 333.91
    methanol 1032.36
    isopropanol 214.23
    water 33.71
    ethyl acetate 404.09
    n-propanol 124.4
    acetone 915.63
    n-butanol 95.06
    acetonitrile 1674.73
    DMF 1200.6
    toluene 33.96
    isobutanol 84.77
    1,4-dioxane 312.46
    methyl acetate 778.61
    THF 325.33
    2-butanone 496.02
    n-pentanol 68.04
    sec-butanol 108.93
    n-hexane 4.59
    ethylene glycol 80.05
    NMP 511.14
    cyclohexane 1.51
    DMSO 814.6
    n-butyl acetate 74.29
    n-octanol 29.56
    chloroform 696.33
    n-propyl acetate 155.4
    acetic acid 619.66
    dichloromethane 689.33
    cyclohexanone 199.47
    propylene glycol 62.86
    isopropyl acetate 154.82
    DMAc 956.04
    2-ethoxyethanol 263.67
    isopentanol 81.88
    n-heptane 2.74
    ethyl formate 419.83
    1,2-dichloroethane 302.07
    n-hexanol 34.84
    2-methoxyethanol 564.45
    isobutyl acetate 59.62
    tetrachloromethane 76.55
    n-pentyl acetate 71.39
    transcutol 380.45
    n-heptanol 29.07
    ethylbenzene 28.16
    MIBK 88.49
    2-propoxyethanol 112.76
    tert-butanol 172.07
    MTBE 114.28
    2-butoxyethanol 96.28
    propionic acid 345.81
    o-xylene 30.58
    formic acid 479.08
    diethyl ether 130.67
    m-xylene 24.3
    p-xylene 53.45
    chlorobenzene 107.9
    dimethyl carbonate 148.38
    n-octane 1.86
    formamide 1277.61
    cyclopentanone 405.0
    2-pentanone 220.08
    anisole 141.41
    cyclopentyl methyl ether 76.95
    gamma-butyrolactone 697.5
    1-methoxy-2-propanol 286.42
    pyridine 403.34
    3-pentanone 157.67
    furfural 759.94
    n-dodecane 1.68
    diethylene glycol 109.82
    diisopropyl ether 21.04
    tert-amyl alcohol 112.05
    acetylacetone 326.01
    n-hexadecane 1.85
    acetophenone 163.25
    methyl propionate 318.19
    isopentyl acetate 60.85
    trichloroethylene 689.86
    n-nonanol 27.78
    cyclohexanol 38.79
    benzyl alcohol 118.06
    2-ethylhexanol 21.56
    isooctanol 24.39
    dipropyl ether 32.25
    1,2-dichlorobenzene 110.08
    ethyl lactate 73.67
    propylene carbonate 300.24
    n-methylformamide 1069.35
    2-pentanol 56.69
    n-pentane 2.97
    1-propoxy-2-propanol 71.34
    1-methoxy-2-propyl acetate 88.06
    2-(2-methoxypropoxy) propanol 87.33
    mesitylene 14.36
    ε-caprolactone 233.47
    p-cymene 15.5
    epichlorohydrin 609.77
    1,1,1-trichloroethane 299.44
    2-aminoethanol 145.15
    morpholine-4-carbaldehyde 520.98
    sulfolane 450.28
    2,2,4-trimethylpentane 2.94
    2-methyltetrahydrofuran 196.38
    n-hexyl acetate 86.48
    isooctane 1.75
    2-(2-butoxyethoxy)ethanol 114.67
    sec-butyl acetate 77.19
    tert-butyl acetate 102.74
    decalin 3.49
    glycerin 112.73
    diglyme 310.68
    acrylic acid 357.55
    isopropyl myristate 27.96
    n-butyric acid 305.04
    acetyl acetate 241.36
    di(2-ethylhexyl) phthalate 30.76
    ethyl propionate 135.36
    nitromethane 2384.27
    1,2-diethoxyethane 110.2
    benzonitrile 206.99
    trioctyl phosphate 18.13
    1-bromopropane 102.48
    gamma-valerolactone 609.2
    n-decanol 17.91
    triethyl phosphate 40.0
    4-methyl-2-pentanol 32.54
    propionitrile 457.17
    vinylene carbonate 299.1
    1,1,2-trichlorotrifluoroethane 410.57
    DMS 118.57
    cumene 20.66
    2-octanol 20.94
    2-hexanone 135.11
    octyl acetate 36.56
    limonene 16.61
    1,2-dimethoxyethane 446.49
    ethyl orthosilicate 33.38
    tributyl phosphate 28.05
    diacetone alcohol 140.05
    N,N-dimethylaniline 82.54
    acrylonitrile 872.84
    aniline 103.73
    1,3-propanediol 189.62
    bromobenzene 88.17
    dibromomethane 310.38
    1,1,2,2-tetrachloroethane 434.15
    2-methyl-cyclohexyl acetate 44.88
    tetrabutyl urea 38.96
    diisobutyl methanol 16.0
    2-phenylethanol 61.53
    styrene 43.86
    dioctyl adipate 47.34
    dimethyl sulfate 246.78
    ethyl butyrate 71.59
    methyl lactate 140.29
    butyl lactate 58.79
    diethyl carbonate 58.71
    propanediol butyl ether 79.8
    triethyl orthoformate 44.32
    p-tert-butyltoluene 14.1
    methyl 4-tert-butylbenzoate 82.82
    morpholine 352.28
    tert-butylamine 75.04
    n-dodecanol 12.22
    dimethoxymethane 346.12
    ethylene carbonate 208.9
    cyrene 101.64
    2-ethoxyethyl acetate 132.23
    2-ethylhexyl acetate 44.13
    1,2,4-trichlorobenzene 138.32
    4-methylpyridine 348.52
    dibutyl ether 39.33
    2,6-dimethyl-4-heptanol 16.0
    DEF 308.53
    dimethyl isosorbide 149.5
    tetrachloroethylene 283.83
    eugenol 87.27
    triacetin 133.58
    span 80 62.02
    1,4-butanediol 66.77
    1,1-dichloroethane 391.88
    2-methyl-1-pentanol 58.36
    methyl formate 740.42
    2-methyl-1-butanol 68.67
    n-decane 3.01
    butyronitrile 277.08
    3,7-dimethyl-1-octanol 29.06
    1-chlorooctane 15.94
    1-chlorotetradecane 5.74
    n-nonane 2.73
    undecane 2.11
    tert-butylcyclohexane 4.1
    cyclooctane 0.87
    cyclopentanol 73.6
    tetrahydropyran 104.71
    tert-amyl methyl ether 70.51
    2,5,8-trioxanonane 182.15
    1-hexene 24.16
    2-isopropoxyethanol 133.47
    2,2,2-trifluoroethanol 347.76
    methyl butyrate 204.15

    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