1,2-Cyclohexanedione

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  • Identifiers

    CAS number
    765-87-7

    Molecular formula
    C6H8O2

    SMILES
    C1CCC(=O)C(=O)C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Caramellic 87.39%
    Sweet 79.92%
    Burnt 63.17%
    Nutty 53.79%
    Buttery 41.49%
    Coffee 40.9%
    Coumarinic 32.81%
    Woody 32.3%
    Tobacco 31.91%
    Roasted 31.86%

     

    Flavor
    Caramel 30.48%
    Maple 27.99%
    Buttery 25.58%
    Maple syrup 22.45%
    Fenugreek 21.9%
    Minty 21.21%
    Seedy 19.98%
    Extremely sweet 19.96%
    Cotton candy 19.91%
    Basil 18.89%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    8.07 (weak base)

    Molecular weight
    112.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 38 - 40 °C

    Boiling point

    • 193.00 to 195.00 °C. @ 760.00 mm Hg

    Flash point

    • 67.06 ˚C est.

  • Synonyms

    • 1,2-CYCLOHEXANEDIONE
    • Cyclohexane-1,2-dione
    • 765-87-7
    • 1,2-Dioxocyclohexane
    • Cyclohexanedione
    • 1,2-Cyclohexadione
    • Cyclohexan-1,2-dione
    • MFCD00001648
    • 1,2-cyclohexandione
    • CCRIS 6296
    • EINECS 212-155-3
    • 75C1OVW0FJ
    • NSC 32950
    • BRN 0507419
    • CHEBI:41674
    • AI3-25042
    • NSC-32950
    • NSC-627435
    • 1,2-CYCLOHEXANEDIONE,KETONE FORM
    • 1,2-CYCLOHEXANEDIONE-
    • DTXSID6061101
    • 4-07-00-01982 (Beilstein Handbook Reference)
    • NSC627435
    • 1-2-Cyclohexanedione
    • cyclohexane-dione
    • 1,2Dioxocyclohexane
    • Cyclohexane1,2dione
    • 1,2-cyclo hexadione
    • cyclohexane-1,2-quinone
    • UNII-75C1OVW0FJ
    • SCHEMBL33935
    • 1,2-Cyclohexanedione, 97%
    • CHEMBL189727
    • SCHEMBL4277215
    • DTXCID3047893
    • NSC32950
    • STR04269
    • BBL100331
    • STL553968
    • AKOS000276702
    • CS-W007347
    • FC16073
    • HY-W007347
    • SY018311
    • DB-018738
    • NS00004801
    • EN300-18736
    • C06105
    • A838753
    • Q27104480
    • Z90122041
    • 212-155-3

  • Applications

    1,2-Cyclohexanedione is primarily used as an organic synthesis intermediate, supplying derivatives for pharmaceutical manufacturing and other downstream synthetic applications. It also serves as a building block for the preparation of heterocycles such as pyrazoles and imidazoles via condensation with compounds bearing amino groups. Derived compounds from this diketone are used as chiral ligands for asymmetric catalysis, leveraging the cyclohexane framework to impart stereochemical control. It is also a precursor to polymer and resin materials based on diketone motifs, enabling crosslinking or formation of diketone-containing networks. Additionally, it can form metal complexes, serving as a ligand or precursor in coordination chemistry for catalysis or materials-related applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 75.34
    methanol 125.15
    isopropanol 59.57
    water 9.14
    ethyl acetate 98.41
    n-propanol 61.14
    acetone 241.38
    n-butanol 58.0
    acetonitrile 202.2
    DMF 302.6
    toluene 22.57
    isobutanol 53.57
    1,4-dioxane 152.26
    methyl acetate 156.81
    THF 188.78
    2-butanone 158.81
    n-pentanol 50.95
    sec-butanol 54.83
    n-hexane 9.81
    ethylene glycol 39.72
    NMP 440.25
    cyclohexane 11.77
    DMSO 326.2
    n-butyl acetate 107.97
    n-octanol 62.2
    chloroform 509.51
    n-propyl acetate 86.87
    acetic acid 446.76
    dichloromethane 429.16
    cyclohexanone 244.56
    propylene glycol 36.76
    isopropyl acetate 60.91
    DMAc 241.22
    2-ethoxyethanol 88.74
    isopentanol 60.06
    n-heptane 6.99
    ethyl formate 118.28
    1,2-dichloroethane 240.56
    n-hexanol 53.79
    2-methoxyethanol 139.68
    isobutyl acetate 46.37
    tetrachloromethane 54.0
    n-pentyl acetate 101.34
    transcutol 531.61
    n-heptanol 45.12
    ethylbenzene 29.89
    MIBK 58.14
    2-propoxyethanol 94.61
    tert-butanol 74.58
    MTBE 47.18
    2-butoxyethanol 91.85
    propionic acid 209.86
    o-xylene 34.36
    formic acid 180.57
    diethyl ether 46.72
    m-xylene 23.25
    p-xylene 49.63
    chlorobenzene 132.13
    dimethyl carbonate 51.3
    n-octane 5.93
    formamide 331.61
    cyclopentanone 308.8
    2-pentanone 94.65
    anisole 71.74
    cyclopentyl methyl ether 66.94
    gamma-butyrolactone 470.71
    1-methoxy-2-propanol 95.01
    pyridine 212.19
    3-pentanone 78.85
    furfural 436.63
    n-dodecane 5.86
    diethylene glycol 92.05
    diisopropyl ether 20.17
    tert-amyl alcohol 67.05
    acetylacetone 147.43
    n-hexadecane 6.72
    acetophenone 113.58
    methyl propionate 90.95
    isopentyl acetate 94.34
    trichloroethylene 584.45
    n-nonanol 52.89
    cyclohexanol 65.26
    benzyl alcohol 77.84
    2-ethylhexanol 43.04
    isooctanol 40.05
    dipropyl ether 35.75
    1,2-dichlorobenzene 171.39
    ethyl lactate 54.29
    propylene carbonate 247.5
    n-methylformamide 225.53
    2-pentanol 42.26
    n-pentane 6.45
    1-propoxy-2-propanol 74.01
    1-methoxy-2-propyl acetate 88.94
    2-(2-methoxypropoxy) propanol 117.13
    mesitylene 22.09
    ε-caprolactone 238.62
    p-cymene 28.78
    epichlorohydrin 300.49
    1,1,1-trichloroethane 194.23
    2-aminoethanol 62.06
    morpholine-4-carbaldehyde 301.0
    sulfolane 543.89
    2,2,4-trimethylpentane 6.36
    2-methyltetrahydrofuran 135.62
    n-hexyl acetate 150.09
    isooctane 4.79
    2-(2-butoxyethoxy)ethanol 156.69
    sec-butyl acetate 49.27
    tert-butyl acetate 68.78
    decalin 10.36
    glycerin 74.32
    diglyme 289.2
    acrylic acid 257.43
    isopropyl myristate 50.95
    n-butyric acid 182.65
    acetyl acetate 108.0
    di(2-ethylhexyl) phthalate 58.78
    ethyl propionate 67.03
    nitromethane 678.22
    1,2-diethoxyethane 121.22
    benzonitrile 158.03
    trioctyl phosphate 40.66
    1-bromopropane 76.84
    gamma-valerolactone 347.22
    n-decanol 38.62
    triethyl phosphate 48.04
    4-methyl-2-pentanol 32.71
    propionitrile 106.48
    vinylene carbonate 243.21
    1,1,2-trichlorotrifluoroethane 263.16
    DMS 125.97
    cumene 27.78
    2-octanol 39.34
    2-hexanone 84.2
    octyl acetate 69.88
    limonene 36.93
    1,2-dimethoxyethane 142.45
    ethyl orthosilicate 42.28
    tributyl phosphate 55.04
    diacetone alcohol 93.65
    N,N-dimethylaniline 56.63
    acrylonitrile 197.35
    aniline 67.47
    1,3-propanediol 84.42
    bromobenzene 112.74
    dibromomethane 251.97
    1,1,2,2-tetrachloroethane 428.26
    2-methyl-cyclohexyl acetate 68.07
    tetrabutyl urea 74.2
    diisobutyl methanol 30.73
    2-phenylethanol 73.59
    styrene 40.41
    dioctyl adipate 80.79
    dimethyl sulfate 117.15
    ethyl butyrate 77.65
    methyl lactate 70.61
    butyl lactate 87.93
    diethyl carbonate 62.63
    propanediol butyl ether 107.59
    triethyl orthoformate 53.27
    p-tert-butyltoluene 26.04
    methyl 4-tert-butylbenzoate 117.4
    morpholine 158.24
    tert-butylamine 46.39
    n-dodecanol 29.16
    dimethoxymethane 85.5
    ethylene carbonate 163.15
    cyrene 105.24
    2-ethoxyethyl acetate 130.37
    2-ethylhexyl acetate 74.23
    1,2,4-trichlorobenzene 187.74
    4-methylpyridine 162.13
    dibutyl ether 63.46
    2,6-dimethyl-4-heptanol 30.73
    DEF 132.46
    dimethyl isosorbide 183.57
    tetrachloroethylene 303.35
    eugenol 121.94
    triacetin 157.86
    span 80 103.53
    1,4-butanediol 41.87
    1,1-dichloroethane 195.72
    2-methyl-1-pentanol 52.75
    methyl formate 174.8
    2-methyl-1-butanol 53.57
    n-decane 9.32
    butyronitrile 96.49
    3,7-dimethyl-1-octanol 56.81
    1-chlorooctane 43.07
    1-chlorotetradecane 16.45
    n-nonane 8.83
    undecane 7.2
    tert-butylcyclohexane 9.42
    cyclooctane 4.45
    cyclopentanol 97.76
    tetrahydropyran 98.88
    tert-amyl methyl ether 39.73
    2,5,8-trioxanonane 190.1
    1-hexene 30.03
    2-isopropoxyethanol 64.8
    2,2,2-trifluoroethanol 200.24
    methyl butyrate 104.91

    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