2-Ethylcyclopentane-1,3-dione

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  • Identifiers

    CAS number
    823-36-9

    Molecular formula
    C7H10O2

    SMILES
    CCC1C(=O)CCC1=O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Caramellic 65.59%
    Burnt 47.92%
    Fruity 41.52%
    Sweet 38.26%
    Woody 36.78%
    Nutty 35.47%
    Mint 33.3%
    Ketonic 31.05%
    Tobacco 28.48%
    Roasted 25.93%

     

    Flavor
    Sweet 48.23%
    Caramel 42.91%
    Buttery 32.12%
    Maple 29.53%
    Minty 27.47%
    Fatty 26.73%
    Coconut 25.36%
    Tonka 25.12%
    Fenugreek 24.14%
    Fruity 23.82%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    7.39 (neutral)

    Molecular weight
    126.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    224°C

    Flash point

    • 76.78 ˚C est.

  • Synonyms

    • 2-Ethyl-1,3-cyclopentanedione
    • 823-36-9
    • 2-Ethylcyclopentane-1,3-dione
    • EINECS 212-512-3
    • 91A82TE3OS
    • DTXSID60231671
    • EC 212-512-3
    • RefChem:471923
    • DTXCID90154162
    • 212-512-3
    • 1,3-Cyclopentanedione, 2-ethyl-
    • MFCD00044191
    • 2-Ethyl-1,3-cyclopentanedione;
    • UNII-91A82TE3OS
    • Ethylcycle-D
    • orb3023557
    • SCHEMBL4501903
    • 2-ethyl-cyclopentan-1,3-dione
    • 2-ethyl-cyclopentane-1,3-dione
    • AKOS006229571
    • AS-13042
    • SY042427
    • DB-021033
    • E0507
    • NS00002229
    • A10931
    • EN300-1725973
    • 823E369
    • F320121
    • Q27271392
    • 823-36-9

  • Applications

    2-Ethylcyclopentane-1,3-dione (CAS 823-36-9) is primarily used as a versatile synthetic intermediate in chemical manufacturing, acting as a building block for pharmaceutical and agrochemical intermediates and as a platform for accessing diverse heterocycles via common 1,3-diketone condensation chemistry; it can function as a metal-chelating motif and as a precursor in catalytic and crosslinking processes, and is used in polymer and coatings development through subsequent transformations to functionalized cyclopentane derivatives; in research and development, it supports library generation and structure-activity relationship (SAR) exploration for small-molecule programs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 599.81
    methanol 1017.93
    isopropanol 421.3
    water 23.81
    ethyl acetate 560.72
    n-propanol 447.46
    acetone 893.79
    n-butanol 383.17
    acetonitrile 1075.83
    DMF 947.4
    toluene 276.44
    isobutanol 351.46
    1,4-dioxane 1113.47
    methyl acetate 592.14
    THF 1246.51
    2-butanone 589.28
    n-pentanol 316.98
    sec-butanol 349.26
    n-hexane 65.63
    ethylene glycol 219.01
    NMP 1259.62
    cyclohexane 88.83
    DMSO 1055.11
    n-butyl acetate 345.29
    n-octanol 188.53
    chloroform 2153.47
    n-propyl acetate 343.69
    acetic acid 1435.42
    dichloromethane 2034.29
    cyclohexanone 883.82
    propylene glycol 176.28
    isopropyl acetate 327.42
    DMAc 658.74
    2-ethoxyethanol 544.97
    isopentanol 355.81
    n-heptane 34.11
    ethyl formate 421.45
    1,2-dichloroethane 950.91
    n-hexanol 287.83
    2-methoxyethanol 786.4
    isobutyl acetate 221.6
    tetrachloromethane 321.35
    n-pentyl acetate 258.85
    transcutol 1792.79
    n-heptanol 142.29
    ethylbenzene 163.97
    MIBK 320.12
    2-propoxyethanol 517.23
    tert-butanol 505.02
    MTBE 394.06
    2-butoxyethanol 294.54
    propionic acid 643.15
    o-xylene 190.29
    formic acid 671.72
    diethyl ether 475.32
    m-xylene 205.55
    p-xylene 222.02
    chlorobenzene 606.94
    dimethyl carbonate 238.22
    n-octane 15.83
    formamide 737.69
    cyclopentanone 1134.41
    2-pentanone 477.83
    anisole 376.07
    cyclopentyl methyl ether 546.01
    gamma-butyrolactone 1552.77
    1-methoxy-2-propanol 506.86
    pyridine 840.72
    3-pentanone 368.64
    furfural 1160.54
    n-dodecane 16.04
    diethylene glycol 490.52
    diisopropyl ether 153.26
    tert-amyl alcohol 383.64
    acetylacetone 655.4
    n-hexadecane 18.48
    acetophenone 369.23
    methyl propionate 427.97
    isopentyl acetate 304.84
    trichloroethylene 1884.1
    n-nonanol 154.94
    cyclohexanol 428.27
    benzyl alcohol 325.92
    2-ethylhexanol 160.1
    isooctanol 126.84
    dipropyl ether 187.28
    1,2-dichlorobenzene 549.69
    ethyl lactate 171.08
    propylene carbonate 717.74
    n-methylformamide 638.86
    2-pentanol 260.73
    n-pentane 53.3
    1-propoxy-2-propanol 318.97
    1-methoxy-2-propyl acetate 339.08
    2-(2-methoxypropoxy) propanol 300.59
    mesitylene 139.91
    ε-caprolactone 817.68
    p-cymene 96.07
    epichlorohydrin 1296.33
    1,1,1-trichloroethane 966.89
    2-aminoethanol 334.74
    morpholine-4-carbaldehyde 1039.76
    sulfolane 1412.7
    2,2,4-trimethylpentane 36.06
    2-methyltetrahydrofuran 915.59
    n-hexyl acetate 410.94
    isooctane 29.58
    2-(2-butoxyethoxy)ethanol 455.4
    sec-butyl acetate 238.53
    tert-butyl acetate 357.98
    decalin 53.73
    glycerin 303.14
    diglyme 804.22
    acrylic acid 704.77
    isopropyl myristate 142.34
    n-butyric acid 677.32
    acetyl acetate 492.45
    di(2-ethylhexyl) phthalate 146.88
    ethyl propionate 290.11
    nitromethane 1835.6
    1,2-diethoxyethane 440.95
    benzonitrile 590.19
    trioctyl phosphate 100.98
    1-bromopropane 464.25
    gamma-valerolactone 1229.09
    n-decanol 105.82
    triethyl phosphate 134.9
    4-methyl-2-pentanol 167.72
    propionitrile 586.92
    vinylene carbonate 680.41
    1,1,2-trichlorotrifluoroethane 744.92
    DMS 365.45
    cumene 121.6
    2-octanol 116.59
    2-hexanone 371.29
    octyl acetate 179.08
    limonene 142.53
    1,2-dimethoxyethane 734.1
    ethyl orthosilicate 126.81
    tributyl phosphate 137.78
    diacetone alcohol 386.42
    N,N-dimethylaniline 243.16
    acrylonitrile 772.99
    aniline 399.46
    1,3-propanediol 441.88
    bromobenzene 621.33
    dibromomethane 1142.79
    1,1,2,2-tetrachloroethane 1265.41
    2-methyl-cyclohexyl acetate 213.0
    tetrabutyl urea 170.14
    diisobutyl methanol 108.28
    2-phenylethanol 278.05
    styrene 227.18
    dioctyl adipate 196.34
    dimethyl sulfate 390.93
    ethyl butyrate 247.69
    methyl lactate 235.97
    butyl lactate 192.15
    diethyl carbonate 177.58
    propanediol butyl ether 306.49
    triethyl orthoformate 174.93
    p-tert-butyltoluene 92.69
    methyl 4-tert-butylbenzoate 292.8
    morpholine 1056.02
    tert-butylamine 308.48
    n-dodecanol 78.16
    dimethoxymethane 537.17
    ethylene carbonate 554.03
    cyrene 310.6
    2-ethoxyethyl acetate 387.0
    2-ethylhexyl acetate 223.11
    1,2,4-trichlorobenzene 629.98
    4-methylpyridine 791.94
    dibutyl ether 213.29
    2,6-dimethyl-4-heptanol 108.28
    DEF 519.66
    dimethyl isosorbide 518.06
    tetrachloroethylene 901.37
    eugenol 289.99
    triacetin 372.6
    span 80 254.33
    1,4-butanediol 229.97
    1,1-dichloroethane 992.94
    2-methyl-1-pentanol 300.82
    methyl formate 547.75
    2-methyl-1-butanol 328.59
    n-decane 26.46
    butyronitrile 517.44
    3,7-dimethyl-1-octanol 174.76
    1-chlorooctane 125.54
    1-chlorotetradecane 49.4
    n-nonane 25.22
    undecane 19.65
    tert-butylcyclohexane 49.36
    cyclooctane 28.77
    cyclopentanol 521.59
    tetrahydropyran 762.27
    tert-amyl methyl ether 281.68
    2,5,8-trioxanonane 517.61
    1-hexene 201.39
    2-isopropoxyethanol 372.83
    2,2,2-trifluoroethanol 506.32
    methyl butyrate 377.19

    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