1,3-Cyclohexanedione

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  • Identifiers

    CAS number
    504-02-9

    Molecular formula
    C6H8O2

    SMILES
    C1CC(=O)CC(=O)C1

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Caramellic 63.49%
    Nutty 55.61%
    Sweet 52.61%
    Burnt 48.17%
    Woody 40.85%
    Buttery 36.88%
    Roasted 35.83%
    Mint 34.56%
    Tobacco 32.95%
    Coumarinic 32.74%

     

    Flavor
    Caramel 34.77%
    Sweet 34.2%
    Minty 33.47%
    Fatty 30.3%
    Buttery 28.65%
    Maple 22.99%
    Maple syrup 22.42%
    Tonka 22.37%
    Fenugreek 22.3%
    Coumarin 21.47%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    8.42 (weak base)

    Molecular weight
    112.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    226°C

    Flash point

    • 77.02 ˚C est.

  • Synonyms

    • 1,3-Cyclohexanedione
    • 504-02-9
    • CYCLOHEXANE-1,3-DIONE
    • Dihydroresorcinol
    • Hydroresorcinol
    • Resorcinol, dihydro-
    • 6UK3D2BXJT
    • DTXSID1044433
    • NSC-57477
    • DTXCID9024433
    • CHEBI:17766
    • RefChem:72549
    • 207-980-0
    • 1,3-Cyclohexandione
    • 1,3 Cyclohexanedione
    • MFCD00001585
    • 1,3-Cyclohexanone
    • 1,3-Benzenediol, dihydro-
    • cyclohexane-1,3-quinone
    • Cyclohexane-1,3-dione; Dihydroresorcinol
    • 1,3-cyclohexane dione
    • UNII-6UK3D2BXJT
    • cyclohexan-1
    • 1, dihydro-
    • 1,3-cyclohexandion
    • EINECS 207-980-0
    • NSC 57477
    • 1,3 cyclohexandione
    • 1,3-cylohexanedione
    • 1.3-cyclohexanedione
    • 3,5-cyclohexanedione
    • cyclohexane-1,3dione
    • cyclohexane1,3-dione
    • 1,3-cyclohexane-dione
    • Cyclohexan-1,3-dione
    • cyclohexane 1,3-dione
    • cyclohexan- 1,3-dione
    • AI3-11062
    • cyclo-hexane-1,3-dione
    • WLN: L6V CVTJ
    • EC 207-980-0
    • 1,3-Cyclohexanedione, 97%
    • DIHYDRORESORCINOL [MI]
    • SCHEMBL106541
    • SCHEMBL675775
    • CHEMBL363919
    • SCHEMBL6346250
    • SCHEMBL10999359
    • BDBM22770
    • BB_SC-06889
    • NSC57477
    • STR00599
    • Tox21_302158
    • SBB061546
    • STL145900
    • AKOS000119320
    • AC-6960
    • CS-W007466
    • HY-W007466
    • PB42931
    • NCGC00255863-01
    • CAS-504-02-9
    • SY004453
    • 1,3-Cyclohexanedione [for HPLC Labeling]
    • DB-027323
    • A5581
    • NS00006784
    • ST51047553
    • EN300-19002
    • C01066
    • F078597
    • J-520150
    • Q15401966
    • F0001-1313
    • 1,3-Cyclohexanedione, purum, for fluorescence, >=97.0% (T)
    • Dihydro-1,3-benzenediol; 1,3-Dioxocyclohexane; Dihydroresorcinol; Hydroresorcinol; NSC 57477;
    • 504-02-9

  • Applications

    1,3-Cyclohexanedione (CAS 504-02-9) is a versatile building block in organic synthesis. It is used as a scaffold for preparing heterocyclic structures such as pyrazoles and pyridones, supporting pharmaceutical and agrochemical development. It also serves as a precursor for colorant and pigment synthesis in coatings and inks. Additionally, it is used as a precursor for specialty polymers and resins, by forming monomers or crosslinked systems. Furthermore, it acts as a ligand/chelate precursor for metal complexes in catalysis and materials science.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 109.32
    methanol 203.41
    isopropanol 83.22
    water 24.83
    ethyl acetate 47.38
    n-propanol 74.7
    acetone 192.24
    n-butanol 54.93
    acetonitrile 113.1
    DMF 324.55
    toluene 6.87
    isobutanol 50.86
    1,4-dioxane 125.57
    methyl acetate 69.16
    THF 193.65
    2-butanone 89.77
    n-pentanol 38.75
    sec-butanol 56.55
    n-hexane 4.91
    ethylene glycol 85.85
    NMP 320.18
    cyclohexane 4.74
    DMSO 253.87
    n-butyl acetate 31.8
    n-octanol 35.75
    chloroform 365.39
    n-propyl acetate 30.67
    acetic acid 458.14
    dichloromethane 181.72
    cyclohexanone 105.2
    propylene glycol 102.58
    isopropyl acetate 29.63
    DMAc 240.11
    2-ethoxyethanol 72.09
    isopentanol 43.18
    n-heptane 3.55
    ethyl formate 44.34
    1,2-dichloroethane 74.19
    n-hexanol 40.82
    2-methoxyethanol 157.22
    isobutyl acetate 21.54
    tetrachloromethane 17.08
    n-pentyl acetate 29.59
    transcutol 364.89
    n-heptanol 24.37
    ethylbenzene 10.01
    MIBK 33.78
    2-propoxyethanol 89.12
    tert-butanol 82.63
    MTBE 31.3
    2-butoxyethanol 55.09
    propionic acid 153.44
    o-xylene 12.68
    formic acid 175.91
    diethyl ether 31.69
    m-xylene 11.03
    p-xylene 17.99
    chlorobenzene 34.02
    dimethyl carbonate 34.45
    n-octane 2.07
    formamide 186.19
    cyclopentanone 180.6
    2-pentanone 52.36
    anisole 39.52
    cyclopentyl methyl ether 48.41
    gamma-butyrolactone 229.29
    1-methoxy-2-propanol 119.32
    pyridine 79.75
    3-pentanone 43.6
    furfural 188.37
    n-dodecane 2.57
    diethylene glycol 110.03
    diisopropyl ether 9.91
    tert-amyl alcohol 57.96
    acetylacetone 85.84
    n-hexadecane 2.75
    acetophenone 50.49
    methyl propionate 54.83
    isopentyl acetate 31.29
    trichloroethylene 208.58
    n-nonanol 31.29
    cyclohexanol 50.33
    benzyl alcohol 41.98
    2-ethylhexanol 23.05
    isooctanol 19.95
    dipropyl ether 20.91
    1,2-dichlorobenzene 44.18
    ethyl lactate 37.87
    propylene carbonate 109.23
    n-methylformamide 157.59
    2-pentanol 36.62
    n-pentane 3.63
    1-propoxy-2-propanol 58.98
    1-methoxy-2-propyl acetate 47.26
    2-(2-methoxypropoxy) propanol 85.02
    mesitylene 9.91
    ε-caprolactone 96.57
    p-cymene 11.43
    epichlorohydrin 148.7
    1,1,1-trichloroethane 63.83
    2-aminoethanol 110.09
    morpholine-4-carbaldehyde 208.96
    sulfolane 266.27
    2,2,4-trimethylpentane 3.06
    2-methyltetrahydrofuran 92.97
    n-hexyl acetate 57.06
    isooctane 2.26
    2-(2-butoxyethoxy)ethanol 110.5
    sec-butyl acetate 21.36
    tert-butyl acetate 35.97
    decalin 4.61
    glycerin 157.77
    diglyme 153.53
    acrylic acid 190.15
    isopropyl myristate 22.53
    n-butyric acid 111.08
    acetyl acetate 52.61
    di(2-ethylhexyl) phthalate 31.84
    ethyl propionate 33.85
    nitromethane 409.01
    1,2-diethoxyethane 49.21
    benzonitrile 57.03
    trioctyl phosphate 21.78
    1-bromopropane 30.16
    gamma-valerolactone 194.44
    n-decanol 23.16
    triethyl phosphate 24.06
    4-methyl-2-pentanol 23.37
    propionitrile 63.52
    vinylene carbonate 99.49
    1,1,2-trichlorotrifluoroethane 174.61
    DMS 59.43
    cumene 11.82
    2-octanol 18.18
    2-hexanone 37.43
    octyl acetate 31.71
    limonene 15.72
    1,2-dimethoxyethane 94.65
    ethyl orthosilicate 21.13
    tributyl phosphate 27.66
    diacetone alcohol 72.36
    N,N-dimethylaniline 33.31
    acrylonitrile 98.03
    aniline 33.23
    1,3-propanediol 103.68
    bromobenzene 25.84
    dibromomethane 98.23
    1,1,2,2-tetrachloroethane 169.2
    2-methyl-cyclohexyl acetate 31.88
    tetrabutyl urea 38.31
    diisobutyl methanol 15.4
    2-phenylethanol 36.69
    styrene 11.94
    dioctyl adipate 40.37
    dimethyl sulfate 77.49
    ethyl butyrate 28.46
    methyl lactate 68.72
    butyl lactate 41.03
    diethyl carbonate 25.63
    propanediol butyl ether 88.17
    triethyl orthoformate 24.95
    p-tert-butyltoluene 11.09
    methyl 4-tert-butylbenzoate 59.88
    morpholine 138.71
    tert-butylamine 43.49
    n-dodecanol 17.66
    dimethoxymethane 78.39
    ethylene carbonate 70.58
    cyrene 83.16
    2-ethoxyethyl acetate 47.98
    2-ethylhexyl acetate 23.69
    1,2,4-trichlorobenzene 60.82
    4-methylpyridine 56.0
    dibutyl ether 27.54
    2,6-dimethyl-4-heptanol 15.4
    DEF 74.83
    dimethyl isosorbide 107.85
    tetrachloroethylene 88.63
    eugenol 63.17
    triacetin 78.58
    span 80 76.26
    1,4-butanediol 45.87
    1,1-dichloroethane 84.79
    2-methyl-1-pentanol 33.47
    methyl formate 99.9
    2-methyl-1-butanol 41.71
    n-decane 3.83
    butyronitrile 46.86
    3,7-dimethyl-1-octanol 32.59
    1-chlorooctane 16.58
    1-chlorotetradecane 7.35
    n-nonane 3.49
    undecane 3.01
    tert-butylcyclohexane 4.69
    cyclooctane 1.8
    cyclopentanol 86.93
    tetrahydropyran 69.6
    tert-amyl methyl ether 26.31
    2,5,8-trioxanonane 124.21
    1-hexene 15.48
    2-isopropoxyethanol 46.49
    2,2,2-trifluoroethanol 146.15
    methyl butyrate 42.4

    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