2,4-Dimethyl-1,3-cyclopentanedione

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    34598-80-6

    Molecular formula
    C7H10O2

    SMILES
    CC1CC(=O)C(C1=O)C

  • Odor profile

    Fragrance
    Caramellic 68.27%
    Burnt 59.11%
    Roasted 41.36%
    Sweet 39.85%
    Nutty 39.1%
    Coffee 38.08%
    Woody 30.46%
    Tobacco 27.97%
    Ketonic 23.84%
    Hay 23.17%

     

    Flavor
    Sweet 47.29%
    Caramel 44.27%
    Maple 36.62%
    Sugar 29.31%
    Fruity 28.8%
    Fenugreek 24.77%
    Cotton candy 23.39%
    Extremely sweet 23.37%
    Minty 23.34%
    Buttery 22.92%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    7.02 (neutral)

    Molecular weight
    126.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    220°C

    Flash point

    • 71.45 ˚C est.

  • Synonyms

    • 2,4-Dimethyl-1,3-cyclopentanedione
    • 2,4-dimethylcyclopentane-1,3-dione
    • 34598-80-6
    • 1,3-Cyclopentanedione, 2,4-dimethyl-
    • SCHEMBL18180078
    • FCELWXAACZZLJY-UHFFFAOYSA-N
    • 2,4-Dimethyl-1,3-cyclopentadion
    • 2,4-dimethyl-cyclopentane-1,3-dione
    • DB-239533

  • Applications

    2,4-Dimethyl-1,3-cyclopentanedione (CAS 34598-80-6) is a versatile beta-dicarbonyl compound widely used as a building block in organic synthesis. In pharmaceutical and agrochemical research, it serves as a precursor for constructing heterocycles and other functionalized frameworks. It also acts as a source of enolates for condensation and derivatization reactions to access diverse diketone-derived intermediates. Additionally, the compound can function as a chelating ligand for metal centers, enabling the formation of coordination complexes used in catalysis and materials chemistry. In coatings and polymer science, it provides a reactive diketone building block for specialty polymers and formulations, with ongoing exploration of its utility as a scaffold for diketone-derived ligands.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 582.0
    methanol 937.18
    isopropanol 425.12
    water 159.84
    ethyl acetate 282.6
    n-propanol 384.18
    acetone 458.76
    n-butanol 326.97
    acetonitrile 581.03
    DMF 541.99
    toluene 142.09
    isobutanol 333.57
    1,4-dioxane 665.54
    methyl acetate 333.57
    THF 575.1
    2-butanone 315.32
    n-pentanol 299.32
    sec-butanol 330.15
    n-hexane 32.23
    ethylene glycol 266.49
    NMP 521.61
    cyclohexane 27.59
    DMSO 450.35
    n-butyl acetate 143.07
    n-octanol 125.66
    chloroform 1237.13
    n-propyl acetate 169.47
    acetic acid 860.22
    dichloromethane 969.31
    cyclohexanone 366.13
    propylene glycol 213.63
    isopropyl acetate 188.13
    DMAc 424.59
    2-ethoxyethanol 516.93
    isopentanol 325.15
    n-heptane 14.66
    ethyl formate 253.91
    1,2-dichloroethane 444.15
    n-hexanol 195.99
    2-methoxyethanol 670.07
    isobutyl acetate 117.84
    tetrachloromethane 242.81
    n-pentyl acetate 135.42
    transcutol 1049.9
    n-heptanol 124.62
    ethylbenzene 98.03
    MIBK 195.47
    2-propoxyethanol 352.99
    tert-butanol 473.77
    MTBE 284.56
    2-butoxyethanol 244.28
    propionic acid 397.76
    o-xylene 126.84
    formic acid 738.21
    diethyl ether 266.36
    m-xylene 128.2
    p-xylene 157.21
    chlorobenzene 256.06
    dimethyl carbonate 133.54
    n-octane 8.91
    formamide 839.0
    cyclopentanone 461.56
    2-pentanone 244.77
    anisole 247.26
    cyclopentyl methyl ether 250.03
    gamma-butyrolactone 615.05
    1-methoxy-2-propanol 413.44
    pyridine 385.2
    3-pentanone 188.97
    furfural 626.84
    n-dodecane 8.03
    diethylene glycol 378.73
    diisopropyl ether 97.0
    tert-amyl alcohol 374.07
    acetylacetone 326.95
    n-hexadecane 8.83
    acetophenone 230.74
    methyl propionate 221.7
    isopentyl acetate 145.41
    trichloroethylene 907.01
    n-nonanol 107.65
    cyclohexanol 250.17
    benzyl alcohol 239.14
    2-ethylhexanol 103.51
    isooctanol 107.49
    dipropyl ether 93.13
    1,2-dichlorobenzene 264.31
    ethyl lactate 106.07
    propylene carbonate 320.5
    n-methylformamide 472.2
    2-pentanol 231.96
    n-pentane 31.52
    1-propoxy-2-propanol 205.78
    1-methoxy-2-propyl acetate 176.29
    2-(2-methoxypropoxy) propanol 206.55
    mesitylene 85.22
    ε-caprolactone 353.46
    p-cymene 56.88
    epichlorohydrin 618.85
    1,1,1-trichloroethane 504.84
    2-aminoethanol 409.25
    morpholine-4-carbaldehyde 602.25
    sulfolane 558.89
    2,2,4-trimethylpentane 26.07
    2-methyltetrahydrofuran 404.94
    n-hexyl acetate 197.34
    isooctane 19.61
    2-(2-butoxyethoxy)ethanol 295.56
    sec-butyl acetate 132.9
    tert-butyl acetate 209.11
    decalin 27.31
    glycerin 323.94
    diglyme 531.27
    acrylic acid 410.77
    isopropyl myristate 71.77
    n-butyric acid 407.66
    acetyl acetate 250.52
    di(2-ethylhexyl) phthalate 82.33
    ethyl propionate 143.26
    nitromethane 985.97
    1,2-diethoxyethane 242.59
    benzonitrile 290.85
    trioctyl phosphate 56.94
    1-bromopropane 223.18
    gamma-valerolactone 602.52
    n-decanol 72.15
    triethyl phosphate 75.53
    4-methyl-2-pentanol 160.15
    propionitrile 302.38
    vinylene carbonate 321.2
    1,1,2-trichlorotrifluoroethane 493.88
    DMS 186.23
    cumene 84.67
    2-octanol 89.88
    2-hexanone 195.08
    octyl acetate 89.54
    limonene 70.12
    1,2-dimethoxyethane 522.48
    ethyl orthosilicate 75.98
    tributyl phosphate 74.46
    diacetone alcohol 264.66
    N,N-dimethylaniline 172.42
    acrylonitrile 401.57
    aniline 245.71
    1,3-propanediol 465.09
    bromobenzene 232.27
    dibromomethane 564.21
    1,1,2,2-tetrachloroethane 669.18
    2-methyl-cyclohexyl acetate 114.9
    tetrabutyl urea 83.95
    diisobutyl methanol 69.83
    2-phenylethanol 185.12
    styrene 121.15
    dioctyl adipate 98.09
    dimethyl sulfate 218.45
    ethyl butyrate 113.01
    methyl lactate 152.75
    butyl lactate 114.54
    diethyl carbonate 91.02
    propanediol butyl ether 227.77
    triethyl orthoformate 93.06
    p-tert-butyltoluene 55.18
    methyl 4-tert-butylbenzoate 178.35
    morpholine 558.93
    tert-butylamine 291.29
    n-dodecanol 51.04
    dimethoxymethane 349.51
    ethylene carbonate 252.34
    cyrene 212.12
    2-ethoxyethyl acetate 211.93
    2-ethylhexyl acetate 108.48
    1,2,4-trichlorobenzene 305.79
    4-methylpyridine 390.34
    dibutyl ether 98.94
    2,6-dimethyl-4-heptanol 69.83
    DEF 262.62
    dimethyl isosorbide 299.0
    tetrachloroethylene 561.11
    eugenol 192.57
    triacetin 198.0
    span 80 161.28
    1,4-butanediol 260.48
    1,1-dichloroethane 519.74
    2-methyl-1-pentanol 269.5
    methyl formate 356.93
    2-methyl-1-butanol 302.74
    n-decane 14.1
    butyronitrile 276.38
    3,7-dimethyl-1-octanol 121.46
    1-chlorooctane 62.44
    1-chlorotetradecane 23.42
    n-nonane 13.3
    undecane 10.15
    tert-butylcyclohexane 29.01
    cyclooctane 11.56
    cyclopentanol 314.32
    tetrahydropyran 321.4
    tert-amyl methyl ether 209.87
    2,5,8-trioxanonane 336.24
    1-hexene 102.43
    2-isopropoxyethanol 348.34
    2,2,2-trifluoroethanol 447.47
    methyl butyrate 188.91

    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

Botanical

Name CAS Botanical Proportion
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.03%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.03%