2-Acetyl-1,3-cyclohexanedione

Overview IFRA Request a quote

  • Identifiers

    CAS number
    4056-73-9

    Molecular formula
    C8H10O3

    SMILES
    CC(=O)C1C(=O)CCCC1=O

    Safety labels

  • Odor profile

    Fragrance
    Caramellic 70.92%
    Fruity 68.15%
    Burnt 54.61%
    Sweet 42.9%
    Nutty 37.68%
    Woody 33.54%
    Buttery 28.86%
    Ketonic 28.25%
    Roasted 28.08%
    Tobacco 27.83%

     

    Flavor
    Caramel 33.32%
    Fruity 27.93%
    Sweet 27.23%
    Buttery 26.11%
    Fatty 22.56%
    Nutty 22.33%
    Fenugreek 22.06%
    Cotton candy 21.91%
    Extremely sweet 21.67%
    Seedy 21.42%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    6.89 (neutral)

    Molecular weight
    154.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    295°C

    Flash point

    • 103.12 ˚C est.

  • Synonyms

    • 2-Acetyl-1,3-cyclohexanedione
    • 2-acetylcyclohexane-1,3-dione
    • 4056-73-9
    • 2-Acetyl-cyclohexane-1,3-dione
    • 1,3-Cyclohexanedione, 2-acetyl-
    • MFCD00001586
    • CHEMBL167675
    • 1-acetyl-2,6-dioxocyclohexane
    • 2-acetyl-1,3-cyclohexandion
    • 2-acetyl1,3-cyclohexanedione
    • SCHEMBL170644
    • DTXSID50193577
    • EAA05673
    • BDBM50088797
    • EBC-03254
    • AKOS015906528
    • 2-Acetyl-1,3-cyclohexanedione, 98%
    • AS-59889
    • PD180269
    • SY361849
    • DB-121954
    • CS-0060856
    • ST50997553
    • EN300-92175
    • W16872
    • F549729
    • Z57155806
    • 4056-73-9

  • Applications

    2-Acetyl-1,3-cyclohexanedione (CAS 4056-73-9) is a versatile beta-diketone that serves as a building block in organic synthesis and as a fragrance-related intermediate. In real-world applications, it is commonly evaluated for perfumery and cosmetics as an odorant or fragrance ingredient, and may also function in household products as a fragrance component; it is used as a synthetic intermediate in pharmaceutical and agrochemical development; it provides a scaffold for polymer and coating chemistries as a diketone-based monomer or crosslinking precursor; it may act as a chelating ligand or precursor for metal complexes in catalysis and materials science, including potential electronics-related applications; and it is employed or explored in industrial manufacturing as a versatile precursor for specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 123.35
    methanol 209.43
    isopropanol 111.23
    water 14.67
    ethyl acetate 234.3
    n-propanol 109.14
    acetone 433.0
    n-butanol 93.06
    acetonitrile 345.54
    DMF 722.47
    toluene 97.53
    isobutanol 83.58
    1,4-dioxane 377.95
    methyl acetate 267.6
    THF 730.13
    2-butanone 220.41
    n-pentanol 68.79
    sec-butanol 91.33
    n-hexane 20.93
    ethylene glycol 106.15
    NMP 864.3
    cyclohexane 22.68
    DMSO 640.94
    n-butyl acetate 84.05
    n-octanol 61.41
    chloroform 448.95
    n-propyl acetate 105.74
    acetic acid 434.82
    dichloromethane 423.41
    cyclohexanone 341.41
    propylene glycol 98.78
    isopropyl acetate 135.12
    DMAc 539.7
    2-ethoxyethanol 147.94
    isopentanol 78.39
    n-heptane 11.73
    ethyl formate 175.49
    1,2-dichloroethane 263.17
    n-hexanol 82.41
    2-methoxyethanol 330.3
    isobutyl acetate 66.6
    tetrachloromethane 59.73
    n-pentyl acetate 63.62
    transcutol 306.35
    n-heptanol 42.87
    ethylbenzene 52.87
    MIBK 128.9
    2-propoxyethanol 200.29
    tert-butanol 135.76
    MTBE 98.34
    2-butoxyethanol 87.15
    propionic acid 232.34
    o-xylene 67.9
    formic acid 212.48
    diethyl ether 133.01
    m-xylene 83.55
    p-xylene 68.87
    chlorobenzene 152.79
    dimethyl carbonate 160.05
    n-octane 6.72
    formamide 227.17
    cyclopentanone 597.46
    2-pentanone 207.36
    anisole 127.92
    cyclopentyl methyl ether 276.61
    gamma-butyrolactone 806.02
    1-methoxy-2-propanol 264.97
    pyridine 235.23
    3-pentanone 169.86
    furfural 488.08
    n-dodecane 7.63
    diethylene glycol 240.56
    diisopropyl ether 47.45
    tert-amyl alcohol 101.23
    acetylacetone 346.35
    n-hexadecane 8.75
    acetophenone 135.21
    methyl propionate 242.98
    isopentyl acetate 73.45
    trichloroethylene 471.49
    n-nonanol 52.65
    cyclohexanol 133.5
    benzyl alcohol 99.43
    2-ethylhexanol 50.55
    isooctanol 35.92
    dipropyl ether 62.63
    1,2-dichlorobenzene 152.63
    ethyl lactate 98.08
    propylene carbonate 324.45
    n-methylformamide 340.24
    2-pentanol 74.26
    n-pentane 15.8
    1-propoxy-2-propanol 118.22
    1-methoxy-2-propyl acetate 134.2
    2-(2-methoxypropoxy) propanol 114.64
    mesitylene 55.59
    ε-caprolactone 312.99
    p-cymene 33.91
    epichlorohydrin 519.59
    1,1,1-trichloroethane 248.85
    2-aminoethanol 114.02
    morpholine-4-carbaldehyde 537.11
    sulfolane 894.88
    2,2,4-trimethylpentane 10.65
    2-methyltetrahydrofuran 355.45
    n-hexyl acetate 126.14
    isooctane 9.66
    2-(2-butoxyethoxy)ethanol 136.16
    sec-butyl acetate 76.29
    tert-butyl acetate 144.46
    decalin 19.51
    glycerin 199.98
    diglyme 225.68
    acrylic acid 269.87
    isopropyl myristate 53.25
    n-butyric acid 223.56
    acetyl acetate 202.86
    di(2-ethylhexyl) phthalate 59.24
    ethyl propionate 137.5
    nitromethane 823.79
    1,2-diethoxyethane 82.66
    benzonitrile 154.2
    trioctyl phosphate 46.72
    1-bromopropane 129.19
    gamma-valerolactone 564.12
    n-decanol 40.7
    triethyl phosphate 60.83
    4-methyl-2-pentanol 49.61
    propionitrile 168.19
    vinylene carbonate 280.89
    1,1,2-trichlorotrifluoroethane 341.46
    DMS 149.48
    cumene 40.75
    2-octanol 35.5
    2-hexanone 110.58
    octyl acetate 68.31
    limonene 47.63
    1,2-dimethoxyethane 259.36
    ethyl orthosilicate 53.18
    tributyl phosphate 56.26
    diacetone alcohol 181.42
    N,N-dimethylaniline 99.9
    acrylonitrile 261.74
    aniline 126.08
    1,3-propanediol 149.62
    bromobenzene 147.8
    dibromomethane 270.06
    1,1,2,2-tetrachloroethane 342.09
    2-methyl-cyclohexyl acetate 78.78
    tetrabutyl urea 79.93
    diisobutyl methanol 36.33
    2-phenylethanol 94.28
    styrene 64.13
    dioctyl adipate 78.02
    dimethyl sulfate 337.92
    ethyl butyrate 80.63
    methyl lactate 185.46
    butyl lactate 66.86
    diethyl carbonate 62.43
    propanediol butyl ether 103.1
    triethyl orthoformate 58.81
    p-tert-butyltoluene 34.75
    methyl 4-tert-butylbenzoate 125.57
    morpholine 359.08
    tert-butylamine 76.95
    n-dodecanol 32.18
    dimethoxymethane 366.03
    ethylene carbonate 224.18
    cyrene 165.46
    2-ethoxyethyl acetate 93.13
    2-ethylhexyl acetate 57.74
    1,2,4-trichlorobenzene 174.12
    4-methylpyridine 238.25
    dibutyl ether 53.92
    2,6-dimethyl-4-heptanol 36.33
    DEF 266.23
    dimethyl isosorbide 221.19
    tetrachloroethylene 221.56
    eugenol 120.53
    triacetin 134.63
    span 80 99.66
    1,4-butanediol 69.11
    1,1-dichloroethane 255.37
    2-methyl-1-pentanol 60.99
    methyl formate 325.15
    2-methyl-1-butanol 76.85
    n-decane 11.33
    butyronitrile 139.14
    3,7-dimethyl-1-octanol 55.06
    1-chlorooctane 46.19
    1-chlorotetradecane 21.36
    n-nonane 11.0
    undecane 9.13
    tert-butylcyclohexane 18.22
    cyclooctane 9.08
    cyclopentanol 199.35
    tetrahydropyran 249.82
    tert-amyl methyl ether 91.18
    2,5,8-trioxanonane 177.43
    1-hexene 52.75
    2-isopropoxyethanol 99.54
    2,2,2-trifluoroethanol 215.68
    methyl butyrate 160.19

    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