1,3-Cyclopentanedione

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    3859-41-4

    Molecular formula
    C5H6O2

    SMILES
    C1CC(=O)CC1=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Caramellic 68.85%
    Sweet 60.62%
    Nutty 54.86%
    Burnt 53.29%
    Buttery 37.92%
    Woody 36.84%
    Roasted 33.76%
    Tobacco 31.4%
    Coumarinic 29.48%
    Coffee 27.36%

     

    Flavor
    Sweet 45.97%
    Caramel 42.29%
    Buttery 31.45%
    Fatty 30.31%
    Maple 26.91%
    Tobacco 24.46%
    Minty 24.09%
    Fenugreek 22.86%
    Maple syrup 22.39%
    Tonka 22.31%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    7.61 (neutral)

    Molecular weight
    98.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    203°C

    Flash point

    • 74.39 ˚C est.

  • Synonyms

    • 1,3-Cyclopentanedione
    • Cyclopentane-1,3-dione
    • 3859-41-4
    • 1,3-Cyclopentadione
    • MFCD00001405
    • CHEBI:41456
    • UNII-98107S5K06
    • EINECS 223-372-8
    • NSC-364015
    • 98107S5K06
    • LOGSONSNCYTHPS-UHFFFAOYSA-
    • DTXSID90191911
    • NSC 364015
    • 1,3-Cyclopentadione; NSC 364015
    • 1.3-CYCLOPENTANEDIONE
    • 1,3cyclopentadione
    • 1,3 cyclopentadione
    • Cyclopentane1,3dione
    • 1,3-cyclopentandione
    • cyclopentan-1,3-dione
    • 1,3-cyclopentane dione
    • cyclopentane-1,3-quinone
    • CEJ
    • 1,3-Cyclopentanedione, 97%
    • BDBM7813
    • CHEMBL224233
    • DTXCID30114402
    • CS-D0815
    • STR07692
    • BBL011146
    • NSC364015
    • STK802459
    • AKOS000278923
    • AC-1796
    • FC07102
    • PB47422
    • NCGC00336891-01
    • HY-75355
    • SY003377
    • DB-081010
    • NS00030423
    • EN300-35672
    • C40007
    • AB01329887-02
    • Q27104474
    • F0001-1098

  • Applications

    1,3-Cyclopentanedione (CAS 3859-41-4) is a versatile organic building block used primarily as an intermediate in organic synthesis; it is employed in the preparation of heterocycles and diketone-derived derivatives such as pyrazolone scaffolds. It can function as a bidentate ligand or chelating agent in metal-catalyzed processes, supporting catalytic and analytical applications. In industry, it serves as a building block for functionalized polymers and coatings, enabling crosslinking and resin modification in polymer and coating formulations. It is also used as an intermediate in pharmaceutical manufacturing for the synthesis of complex drug candidates and related intermediates. Additionally, it may be evaluated for use in specialty chemical formulations as a diketone-based scaffold in various chemistries.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 340.72
    methanol 666.33
    isopropanol 249.2
    water 214.37
    ethyl acetate 121.5
    n-propanol 183.59
    acetone 373.68
    n-butanol 150.8
    acetonitrile 333.75
    DMF 728.84
    toluene 26.23
    isobutanol 141.3
    1,4-dioxane 235.63
    methyl acetate 207.44
    THF 237.92
    2-butanone 211.98
    n-pentanol 105.27
    sec-butanol 163.54
    n-hexane 11.97
    ethylene glycol 289.66
    NMP 526.38
    cyclohexane 7.77
    DMSO 415.68
    n-butyl acetate 55.89
    n-octanol 80.22
    chloroform 349.54
    n-propyl acetate 79.29
    acetic acid 617.73
    dichloromethane 249.89
    cyclohexanone 159.14
    propylene glycol 279.38
    isopropyl acetate 72.82
    DMAc 690.33
    2-ethoxyethanol 246.55
    isopentanol 127.3
    n-heptane 8.33
    ethyl formate 130.42
    1,2-dichloroethane 110.76
    n-hexanol 82.44
    2-methoxyethanol 429.68
    isobutyl acetate 51.67
    tetrachloromethane 37.09
    n-pentyl acetate 53.11
    transcutol 572.81
    n-heptanol 51.99
    ethylbenzene 27.42
    MIBK 84.09
    2-propoxyethanol 198.61
    tert-butanol 242.84
    MTBE 115.44
    2-butoxyethanol 123.56
    propionic acid 269.8
    o-xylene 34.44
    formic acid 471.31
    diethyl ether 98.79
    m-xylene 28.62
    p-xylene 44.42
    chlorobenzene 58.08
    dimethyl carbonate 94.66
    n-octane 4.5
    formamide 452.86
    cyclopentanone 236.56
    2-pentanone 122.42
    anisole 105.86
    cyclopentyl methyl ether 93.65
    gamma-butyrolactone 309.12
    1-methoxy-2-propanol 315.52
    pyridine 145.98
    3-pentanone 101.95
    furfural 319.86
    n-dodecane 5.54
    diethylene glycol 268.29
    diisopropyl ether 30.72
    tert-amyl alcohol 171.86
    acetylacetone 161.92
    n-hexadecane 5.86
    acetophenone 117.79
    methyl propionate 139.92
    isopentyl acetate 56.25
    trichloroethylene 256.55
    n-nonanol 66.31
    cyclohexanol 95.04
    benzyl alcohol 102.66
    2-ethylhexanol 46.32
    isooctanol 43.36
    dipropyl ether 46.43
    1,2-dichlorobenzene 68.56
    ethyl lactate 83.06
    propylene carbonate 171.87
    n-methylformamide 378.78
    2-pentanol 101.77
    n-pentane 10.29
    1-propoxy-2-propanol 129.52
    1-methoxy-2-propyl acetate 89.39
    2-(2-methoxypropoxy) propanol 165.63
    mesitylene 21.77
    ε-caprolactone 154.86
    p-cymene 22.51
    epichlorohydrin 238.7
    1,1,1-trichloroethane 112.74
    2-aminoethanol 311.93
    morpholine-4-carbaldehyde 452.06
    sulfolane 309.38
    2,2,4-trimethylpentane 8.73
    2-methyltetrahydrofuran 157.68
    n-hexyl acetate 99.66
    isooctane 6.05
    2-(2-butoxyethoxy)ethanol 201.16
    sec-butyl acetate 53.15
    tert-butyl acetate 75.79
    decalin 9.61
    glycerin 390.69
    diglyme 313.37
    acrylic acid 323.82
    isopropyl myristate 40.69
    n-butyric acid 197.07
    acetyl acetate 102.37
    di(2-ethylhexyl) phthalate 52.52
    ethyl propionate 81.11
    nitromethane 667.21
    1,2-diethoxyethane 102.12
    benzonitrile 108.53
    trioctyl phosphate 35.25
    1-bromopropane 58.85
    gamma-valerolactone 335.57
    n-decanol 47.99
    triethyl phosphate 40.01
    4-methyl-2-pentanol 64.65
    propionitrile 161.33
    vinylene carbonate 171.94
    1,1,2-trichlorotrifluoroethane 305.25
    DMS 107.52
    cumene 27.58
    2-octanol 40.54
    2-hexanone 98.0
    octyl acetate 54.34
    limonene 31.35
    1,2-dimethoxyethane 282.85
    ethyl orthosilicate 36.78
    tributyl phosphate 45.43
    diacetone alcohol 146.43
    N,N-dimethylaniline 90.11
    acrylonitrile 227.53
    aniline 80.2
    1,3-propanediol 282.32
    bromobenzene 43.02
    dibromomethane 133.79
    1,1,2,2-tetrachloroethane 198.12
    2-methyl-cyclohexyl acetate 55.98
    tetrabutyl urea 65.15
    diisobutyl methanol 31.27
    2-phenylethanol 72.37
    styrene 34.02
    dioctyl adipate 65.08
    dimethyl sulfate 161.5
    ethyl butyrate 54.53
    methyl lactate 153.22
    butyl lactate 71.46
    diethyl carbonate 45.92
    propanediol butyl ether 186.4
    triethyl orthoformate 44.38
    p-tert-butyltoluene 22.15
    methyl 4-tert-butylbenzoate 106.59
    morpholine 262.41
    tert-butylamine 134.04
    n-dodecanol 36.42
    dimethoxymethane 231.17
    ethylene carbonate 123.55
    cyrene 158.78
    2-ethoxyethyl acetate 87.84
    2-ethylhexyl acetate 42.35
    1,2,4-trichlorobenzene 97.81
    4-methylpyridine 144.16
    dibutyl ether 57.29
    2,6-dimethyl-4-heptanol 31.27
    DEF 185.75
    dimethyl isosorbide 176.15
    tetrachloroethylene 121.07
    eugenol 119.19
    triacetin 141.44
    span 80 125.89
    1,4-butanediol 140.29
    1,1-dichloroethane 146.33
    2-methyl-1-pentanol 92.25
    methyl formate 272.56
    2-methyl-1-butanol 120.93
    n-decane 8.52
    butyronitrile 120.2
    3,7-dimethyl-1-octanol 68.84
    1-chlorooctane 32.76
    1-chlorotetradecane 14.66
    n-nonane 7.9
    undecane 6.67
    tert-butylcyclohexane 10.49
    cyclooctane 3.36
    cyclopentanol 140.58
    tetrahydropyran 117.8
    tert-amyl methyl ether 88.8
    2,5,8-trioxanonane 229.18
    1-hexene 36.82
    2-isopropoxyethanol 154.23
    2,2,2-trifluoroethanol 280.65
    methyl butyrate 105.07

    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

Botanical

Name CAS Botanical Proportion
Chicory root, roasted 1a 68650-43-1 Cichorium intybus L., fam. Asteraceae (Compositae) 0.01%