3-Ethylcyclopentane-1,2-dione

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  • Identifiers

    CAS number
    13494-08-1

    Molecular formula
    C7H10O2

    SMILES
    CCC1CCC(=O)C1=O

  • Odor profile

    Fragrance
    Caramellic 84.65%
    Sweet 76.71%
    Burnt 58.62%
    Nutty 37.79%
    Coffee 36.86%
    Buttery 32.82%
    Hay 30.03%
    Woody 29.03%
    Coumarinic 28.27%
    Tobacco 28.07%

     

    Flavor
    Caramel 39.13%
    Sweet 36.89%
    Maple 35.46%
    Minty 27.85%
    Buttery 23.22%
    Sugar 23.18%
    Fenugreek 23.12%
    Maple syrup 21.78%
    Tonka 21.59%
    Balsam 21.54%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    7.38 (neutral)

    Molecular weight
    126.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    222°C

    Flash point

    • 77.83 ˚C est.

  • Synonyms

    • 3-Ethylcyclopentane-1,2-dione
    • 13494-08-1
    • 1,2-Cyclopentanedione, 3-ethyl-
    • 3-Ethyl-1,2-cyclopentadione
    • SCHEMBL4282104
    • FEMA 3152
    • NS00012388
    • 3-Ethyl-2-hydroxy-2-cyclopenten-1-one, 9CI
    • 3-Ethyl-1,2-cyclopentanedione (3-ethylcyclopentenolone)

  • Applications

    3-Ethylcyclopentane-1,2-dione (CAS 13494-08-1) is primarily used as a versatile synthetic intermediate in organic synthesis, enabling the preparation of substituted cyclopentane derivatives and related heterocyclic scaffolds for pharmaceutical and agrochemical research. It can function as a carbonyl building block for cyclization and functional-group interconversions, supporting routes to more complex ring systems. In polymer and materials science, it may be explored as a precursor for functionalized compounds or as a monomer or crosslinking component for specialty polymers. It is also used as a starting material for broader organic synthesis and process development in industry, with usage contingent on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 397.24
    methanol 726.11
    isopropanol 286.19
    water 11.82
    ethyl acetate 393.7
    n-propanol 273.84
    acetone 577.39
    n-butanol 255.21
    acetonitrile 575.09
    DMF 618.46
    toluene 172.93
    isobutanol 221.36
    1,4-dioxane 652.04
    methyl acetate 474.14
    THF 540.88
    2-butanone 384.16
    n-pentanol 219.31
    sec-butanol 210.63
    n-hexane 20.06
    ethylene glycol 165.86
    NMP 516.94
    cyclohexane 30.16
    DMSO 627.59
    n-butyl acetate 372.59
    n-octanol 161.43
    chloroform 1328.01
    n-propyl acetate 303.57
    acetic acid 768.06
    dichloromethane 1123.08
    cyclohexanone 529.9
    propylene glycol 123.66
    isopropyl acetate 254.84
    DMAc 408.07
    2-ethoxyethanol 400.59
    isopentanol 292.31
    n-heptane 14.08
    ethyl formate 341.76
    1,2-dichloroethane 666.44
    n-hexanol 248.21
    2-methoxyethanol 580.02
    isobutyl acetate 191.73
    tetrachloromethane 200.32
    n-pentyl acetate 256.09
    transcutol 1967.93
    n-heptanol 146.67
    ethylbenzene 123.89
    MIBK 242.75
    2-propoxyethanol 450.42
    tert-butanol 390.67
    MTBE 285.57
    2-butoxyethanol 307.52
    propionic acid 411.11
    o-xylene 142.43
    formic acid 480.06
    diethyl ether 267.77
    m-xylene 139.88
    p-xylene 176.57
    chlorobenzene 436.86
    dimethyl carbonate 158.8
    n-octane 10.32
    formamide 618.36
    cyclopentanone 579.27
    2-pentanone 308.71
    anisole 307.32
    cyclopentyl methyl ether 239.51
    gamma-butyrolactone 782.15
    1-methoxy-2-propanol 367.45
    pyridine 598.09
    3-pentanone 206.28
    furfural 860.98
    n-dodecane 11.36
    diethylene glycol 420.17
    diisopropyl ether 99.37
    tert-amyl alcohol 289.91
    acetylacetone 425.34
    n-hexadecane 13.24
    acetophenone 317.37
    methyl propionate 264.4
    isopentyl acetate 336.39
    trichloroethylene 1439.22
    n-nonanol 138.81
    cyclohexanol 218.02
    benzyl alcohol 270.48
    2-ethylhexanol 142.7
    isooctanol 130.73
    dipropyl ether 112.37
    1,2-dichlorobenzene 428.86
    ethyl lactate 143.72
    propylene carbonate 439.67
    n-methylformamide 500.19
    2-pentanol 182.24
    n-pentane 18.02
    1-propoxy-2-propanol 281.72
    1-methoxy-2-propyl acetate 311.59
    2-(2-methoxypropoxy) propanol 316.67
    mesitylene 106.55
    ε-caprolactone 502.0
    p-cymene 87.26
    epichlorohydrin 814.86
    1,1,1-trichloroethane 679.1
    2-aminoethanol 250.52
    morpholine-4-carbaldehyde 682.0
    sulfolane 794.49
    2,2,4-trimethylpentane 19.47
    2-methyltetrahydrofuran 360.19
    n-hexyl acetate 373.28
    isooctane 18.93
    2-(2-butoxyethoxy)ethanol 473.93
    sec-butyl acetate 200.0
    tert-butyl acetate 284.27
    decalin 28.66
    glycerin 221.22
    diglyme 849.45
    acrylic acid 448.07
    isopropyl myristate 119.7
    n-butyric acid 486.59
    acetyl acetate 298.51
    di(2-ethylhexyl) phthalate 132.96
    ethyl propionate 216.86
    nitromethane 1200.49
    1,2-diethoxyethane 478.14
    benzonitrile 466.58
    trioctyl phosphate 88.09
    1-bromopropane 264.45
    gamma-valerolactone 795.94
    n-decanol 100.0
    triethyl phosphate 106.25
    4-methyl-2-pentanol 145.31
    propionitrile 344.22
    vinylene carbonate 477.55
    1,1,2-trichlorotrifluoroethane 591.52
    DMS 309.32
    cumene 99.63
    2-octanol 111.15
    2-hexanone 273.59
    octyl acetate 158.77
    limonene 105.06
    1,2-dimethoxyethane 567.65
    ethyl orthosilicate 106.81
    tributyl phosphate 119.31
    diacetone alcohol 321.16
    N,N-dimethylaniline 191.45
    acrylonitrile 564.21
    aniline 279.78
    1,3-propanediol 352.77
    bromobenzene 448.65
    dibromomethane 645.81
    1,1,2,2-tetrachloroethane 969.99
    2-methyl-cyclohexyl acetate 176.26
    tetrabutyl urea 143.15
    diisobutyl methanol 103.17
    2-phenylethanol 273.09
    styrene 179.02
    dioctyl adipate 163.37
    dimethyl sulfate 254.83
    ethyl butyrate 216.67
    methyl lactate 168.61
    butyl lactate 195.78
    diethyl carbonate 167.77
    propanediol butyl ether 313.35
    triethyl orthoformate 150.29
    p-tert-butyltoluene 82.85
    methyl 4-tert-butylbenzoate 256.92
    morpholine 563.29
    tert-butylamine 226.94
    n-dodecanol 72.35
    dimethoxymethane 342.55
    ethylene carbonate 359.95
    cyrene 231.13
    2-ethoxyethyl acetate 398.03
    2-ethylhexyl acetate 233.68
    1,2,4-trichlorobenzene 452.12
    4-methylpyridine 547.46
    dibutyl ether 165.63
    2,6-dimethyl-4-heptanol 103.17
    DEF 349.55
    dimethyl isosorbide 434.34
    tetrachloroethylene 745.62
    eugenol 280.88
    triacetin 315.45
    span 80 238.28
    1,4-butanediol 177.58
    1,1-dichloroethane 657.0
    2-methyl-1-pentanol 233.32
    methyl formate 453.65
    2-methyl-1-butanol 225.03
    n-decane 18.24
    butyronitrile 328.62
    3,7-dimethyl-1-octanol 162.92
    1-chlorooctane 99.23
    1-chlorotetradecane 39.82
    n-nonane 16.36
    undecane 14.08
    tert-butylcyclohexane 28.32
    cyclooctane 11.79
    cyclopentanol 229.35
    tetrahydropyran 363.33
    tert-amyl methyl ether 188.48
    2,5,8-trioxanonane 506.58
    1-hexene 92.73
    2-isopropoxyethanol 296.76
    2,2,2-trifluoroethanol 320.92
    methyl butyrate 313.34

    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