2-Acetyl-1,3-cyclopentanedione

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  • Identifiers

    CAS number
    3859-39-0

    Molecular formula
    C7H8O3

    SMILES
    CC(=O)C1C(=O)CCC1=O

    Safety labels

  • Odor profile

    Fragrance
    Caramellic 71.93%
    Fruity 57.9%
    Burnt 57.08%
    Sweet 48.04%
    Nutty 36.75%
    Woody 31.65%
    Buttery 29.38%
    Tobacco 27.59%
    Roasted 27.32%
    Mint 23.34%

     

    Flavor
    Caramel 36.0%
    Sweet 29.18%
    Buttery 27.31%
    Fruity 27.07%
    Nutty 24.84%
    Cotton candy 22.36%
    Fenugreek 22.27%
    Maple 22.22%
    Extremely sweet 21.93%
    Molasses 21.62%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -0.4

    pKa est.
    6.45 (neutral)

    Molecular weight
    140.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    274°C

    Flash point

    • 98.19 ˚C est.

  • Synonyms

    • 2-Acetyl-1,3-cyclopentanedione
    • 3859-39-0
    • 1,3-Cyclopentanedione, 2-acetyl-
    • DTXSID30319814
    • RefChem:84958
    • DTXCID90270937
    • WYBUYWCJZMQESH-UHFFFAOYSA-N
    • 2-acetylcyclopentane-1,3-dione
    • NSC-351093
    • L7EGG43BM6
    • TCMDC-123462
    • NSC351093
    • UNII-L7EGG43BM6
    • CHEMBL581973
    • SCHEMBL1743259
    • AKOS000278922
    • 3859-39-0

  • Applications

    2-Acetyl-1,3-cyclopentanedione (CAS 3859-39-0) is primarily used as an intermediate in organic synthesis and as a fragrance component in industrial applications. In the fragrance and perfume sector, it serves as an odorant or precursor for woody and warm-note profiles. In cosmetics and personal care, it may function as a fragrance ingredient or a precursor for formulation aromas. In contexts where regulatory guidelines permit, it may be used in food processing and household products as a fragrance intermediate. In industrial manufacturing, it is used as an organic building block to synthesize more complex compounds for pharmaceutical and agrochemical applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 235.38
    methanol 340.66
    isopropanol 188.72
    water 48.75
    ethyl acetate 377.14
    n-propanol 190.53
    acetone 623.23
    n-butanol 151.94
    acetonitrile 600.41
    DMF 1000.47
    toluene 118.98
    isobutanol 145.58
    1,4-dioxane 570.72
    methyl acetate 446.89
    THF 890.57
    2-butanone 320.58
    n-pentanol 121.81
    sec-butanol 155.96
    n-hexane 28.55
    ethylene glycol 187.15
    NMP 1225.9
    cyclohexane 31.84
    DMSO 702.37
    n-butyl acetate 122.53
    n-octanol 84.09
    chloroform 528.94
    n-propyl acetate 186.38
    acetic acid 842.47
    dichloromethane 518.46
    cyclohexanone 433.63
    propylene glycol 156.25
    isopropyl acetate 212.45
    DMAc 769.39
    2-ethoxyethanol 305.74
    isopentanol 134.59
    n-heptane 16.06
    ethyl formate 309.24
    1,2-dichloroethane 314.7
    n-hexanol 107.6
    2-methoxyethanol 557.93
    isobutyl acetate 109.61
    tetrachloromethane 70.67
    n-pentyl acetate 91.3
    transcutol 674.96
    n-heptanol 50.13
    ethylbenzene 65.66
    MIBK 186.93
    2-propoxyethanol 306.48
    tert-butanol 250.83
    MTBE 158.93
    2-butoxyethanol 119.3
    propionic acid 372.11
    o-xylene 90.84
    formic acid 503.14
    diethyl ether 230.65
    m-xylene 108.76
    p-xylene 89.21
    chlorobenzene 179.65
    dimethyl carbonate 280.84
    n-octane 7.4
    formamide 567.27
    cyclopentanone 660.34
    2-pentanone 291.81
    anisole 206.42
    cyclopentyl methyl ether 390.12
    gamma-butyrolactone 1056.07
    1-methoxy-2-propanol 415.95
    pyridine 338.99
    3-pentanone 234.26
    furfural 749.72
    n-dodecane 9.42
    diethylene glycol 349.82
    diisopropyl ether 81.64
    tert-amyl alcohol 170.89
    acetylacetone 507.7
    n-hexadecane 10.7
    acetophenone 211.49
    methyl propionate 367.58
    isopentyl acetate 104.41
    trichloroethylene 601.21
    n-nonanol 73.82
    cyclohexanol 178.87
    benzyl alcohol 149.43
    2-ethylhexanol 64.09
    isooctanol 44.18
    dipropyl ether 98.39
    1,2-dichlorobenzene 180.86
    ethyl lactate 142.42
    propylene carbonate 484.33
    n-methylformamide 563.13
    2-pentanol 118.28
    n-pentane 23.44
    1-propoxy-2-propanol 174.33
    1-methoxy-2-propyl acetate 200.13
    2-(2-methoxypropoxy) propanol 188.81
    mesitylene 67.42
    ε-caprolactone 440.03
    p-cymene 42.37
    epichlorohydrin 761.93
    1,1,1-trichloroethane 326.04
    2-aminoethanol 202.33
    morpholine-4-carbaldehyde 840.93
    sulfolane 922.35
    2,2,4-trimethylpentane 14.68
    2-methyltetrahydrofuran 494.94
    n-hexyl acetate 175.71
    isooctane 12.59
    2-(2-butoxyethoxy)ethanol 232.29
    sec-butyl acetate 123.67
    tert-butyl acetate 219.48
    decalin 24.28
    glycerin 306.11
    diglyme 399.01
    acrylic acid 439.33
    isopropyl myristate 73.18
    n-butyric acid 323.88
    acetyl acetate 363.66
    di(2-ethylhexyl) phthalate 76.36
    ethyl propionate 209.19
    nitromethane 1515.41
    1,2-diethoxyethane 165.72
    benzonitrile 212.21
    trioctyl phosphate 58.92
    1-bromopropane 155.47
    gamma-valerolactone 822.88
    n-decanol 55.81
    triethyl phosphate 78.69
    4-methyl-2-pentanol 83.27
    propionitrile 269.12
    vinylene carbonate 444.58
    1,1,2-trichlorotrifluoroethane 486.17
    DMS 228.73
    cumene 52.37
    2-octanol 44.02
    2-hexanone 173.99
    octyl acetate 92.73
    limonene 57.78
    1,2-dimethoxyethane 454.3
    ethyl orthosilicate 69.88
    tributyl phosphate 78.72
    diacetone alcohol 258.41
    N,N-dimethylaniline 147.65
    acrylonitrile 371.29
    aniline 176.95
    1,3-propanediol 251.52
    bromobenzene 152.87
    dibromomethane 297.42
    1,1,2,2-tetrachloroethane 413.53
    2-methyl-cyclohexyl acetate 106.89
    tetrabutyl urea 108.53
    diisobutyl methanol 49.56
    2-phenylethanol 125.19
    styrene 79.81
    dioctyl adipate 116.89
    dimethyl sulfate 473.9
    ethyl butyrate 126.35
    methyl lactate 247.79
    butyl lactate 92.85
    diethyl carbonate 94.1
    propanediol butyl ether 152.96
    triethyl orthoformate 89.19
    p-tert-butyltoluene 42.04
    methyl 4-tert-butylbenzoate 181.16
    morpholine 555.64
    tert-butylamine 134.5
    n-dodecanol 44.63
    dimethoxymethane 542.36
    ethylene carbonate 341.0
    cyrene 246.52
    2-ethoxyethyl acetate 154.74
    2-ethylhexyl acetate 79.24
    1,2,4-trichlorobenzene 231.93
    4-methylpyridine 360.44
    dibutyl ether 88.93
    2,6-dimethyl-4-heptanol 49.56
    DEF 383.73
    dimethyl isosorbide 340.4
    tetrachloroethylene 240.34
    eugenol 167.47
    triacetin 213.51
    span 80 147.09
    1,4-butanediol 118.66
    1,1-dichloroethane 322.37
    2-methyl-1-pentanol 108.39
    methyl formate 541.3
    2-methyl-1-butanol 127.82
    n-decane 13.87
    butyronitrile 219.54
    3,7-dimethyl-1-octanol 82.32
    1-chlorooctane 56.36
    1-chlorotetradecane 26.92
    n-nonane 12.74
    undecane 11.23
    tert-butylcyclohexane 22.53
    cyclooctane 13.01
    cyclopentanol 261.92
    tetrahydropyran 351.22
    tert-amyl methyl ether 141.48
    2,5,8-trioxanonane 300.52
    1-hexene 70.85
    2-isopropoxyethanol 203.18
    2,2,2-trifluoroethanol 441.05
    methyl butyrate 246.03

    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