1-(2-Furyl)-1,4-pentanedione

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  • Identifiers

    CAS number
    52786-29-5

    Molecular formula
    C9H10O3

    SMILES
    CC(=O)CCC(=O)C1=CC=CO1

    Safety labels

  • Odor profile

    Fragrance
    Caramellic 77.31%
    Sweet 55.5%
    Nutty 49.21%
    Burnt 45.09%
    Buttery 43.94%
    Fruity 42.69%
    Creamy 42.62%
    Roasted 33.21%
    Woody 32.82%
    Vanilla 30.74%

     

    Flavor
    Sweet 76.92%
    Caramel 67.78%
    Creamy 44.96%
    Nutty 39.47%
    Fruity 35.68%
    Buttery 35.58%
    Coffee 34.98%
    Butter 34.52%
    Musty 33.85%
    Oily 32.51%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    6.55 (neutral)

    Molecular weight
    166.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    290°C

    Flash point

    • 107.65 ˚C est.

  • Synonyms

    • 52786-29-5
    • 1-(2-furyl)-1,4-pentanedione
    • DTXSID00372436
    • RefChem:223489
    • DTXCID00323468
    • 1-(furan-2-yl)pentane-1,4-dione
    • 1-(2-Furyl)pentane-1,4-dione
    • MFCD01316230
    • Maybridge1_008036
    • SCHEMBL8962313
    • HMS564F06
    • CHEBI:183687
    • 1-(uran-2-yl)pentane-1,4-dione
    • CCG-53026
    • AKOS005093164
    • 4N-342S
    • CS-0322977
    • SR-01000642219-1
    • 52786-29-5

  • Applications

    1-(2-Furyl)-1,4-pentanedione (CAS 52786-29-5) is mainly used as an organic synthesis intermediate and a versatile building block for the preparation of heterocycles (e.g., pyrazole) and other diketone-derived compounds. In fragrance and flavor research, the furyl substituent lends distinctive aroma notes, making it a potential aroma intermediate for fragrance formulations. It can act as a chelating agent or ligand for metal complexation, supporting catalytic and analytical applications in industrial chemistry. In polymer and resin chemistry, it is explored as a diketone building block for functionalized polymers and specialty resins. In cosmetics and personal care, it may serve as an aroma intermediate or formulation precursor, subject to formulation limits and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 331.54
    methanol 740.08
    isopropanol 251.41
    water 31.19
    ethyl acetate 202.16
    n-propanol 208.4
    acetone 611.0
    n-butanol 183.32
    acetonitrile 437.87
    DMF 1354.79
    toluene 85.76
    isobutanol 187.28
    1,4-dioxane 475.85
    methyl acetate 321.13
    THF 444.9
    2-butanone 333.49
    n-pentanol 142.59
    sec-butanol 203.36
    n-hexane 6.16
    ethylene glycol 223.78
    NMP 838.83
    cyclohexane 8.56
    DMSO 1035.27
    n-butyl acetate 95.89
    n-octanol 60.4
    chloroform 415.46
    n-propyl acetate 120.13
    acetic acid 675.66
    dichloromethane 454.24
    cyclohexanone 333.18
    propylene glycol 177.16
    isopropyl acetate 120.6
    DMAc 1433.0
    2-ethoxyethanol 408.55
    isopentanol 199.72
    n-heptane 3.91
    ethyl formate 194.53
    1,2-dichloroethane 276.25
    n-hexanol 80.85
    2-methoxyethanol 631.34
    isobutyl acetate 84.81
    tetrachloromethane 35.46
    n-pentyl acetate 59.34
    transcutol 982.68
    n-heptanol 41.65
    ethylbenzene 62.63
    MIBK 135.35
    2-propoxyethanol 209.31
    tert-butanol 371.93
    MTBE 231.7
    2-butoxyethanol 113.31
    propionic acid 291.57
    o-xylene 81.25
    formic acid 558.68
    diethyl ether 150.67
    m-xylene 68.02
    p-xylene 89.28
    chlorobenzene 140.57
    dimethyl carbonate 160.13
    n-octane 2.48
    formamide 888.14
    cyclopentanone 414.03
    2-pentanone 197.87
    anisole 214.56
    cyclopentyl methyl ether 171.85
    gamma-butyrolactone 520.17
    1-methoxy-2-propanol 349.54
    pyridine 336.69
    3-pentanone 166.71
    furfural 529.17
    n-dodecane 3.99
    diethylene glycol 298.03
    diisopropyl ether 39.71
    tert-amyl alcohol 290.39
    acetylacetone 315.47
    n-hexadecane 4.55
    acetophenone 214.57
    methyl propionate 204.84
    isopentyl acetate 100.69
    trichloroethylene 563.42
    n-nonanol 54.54
    cyclohexanol 158.89
    benzyl alcohol 194.93
    2-ethylhexanol 56.28
    isooctanol 39.75
    dipropyl ether 47.23
    1,2-dichlorobenzene 138.06
    ethyl lactate 96.29
    propylene carbonate 241.91
    n-methylformamide 552.67
    2-pentanol 114.32
    n-pentane 5.17
    1-propoxy-2-propanol 118.36
    1-methoxy-2-propyl acetate 132.18
    2-(2-methoxypropoxy) propanol 195.98
    mesitylene 40.47
    ε-caprolactone 277.04
    p-cymene 31.43
    epichlorohydrin 498.92
    1,1,1-trichloroethane 178.77
    2-aminoethanol 281.99
    morpholine-4-carbaldehyde 755.53
    sulfolane 580.84
    2,2,4-trimethylpentane 9.46
    2-methyltetrahydrofuran 281.77
    n-hexyl acetate 111.72
    isooctane 5.1
    2-(2-butoxyethoxy)ethanol 238.67
    sec-butyl acetate 89.36
    tert-butyl acetate 146.78
    decalin 11.2
    glycerin 329.34
    diglyme 453.09
    acrylic acid 336.93
    isopropyl myristate 46.91
    n-butyric acid 241.11
    acetyl acetate 171.22
    di(2-ethylhexyl) phthalate 59.33
    ethyl propionate 113.26
    nitromethane 1077.1
    1,2-diethoxyethane 163.37
    benzonitrile 195.52
    trioctyl phosphate 36.27
    1-bromopropane 104.69
    gamma-valerolactone 574.57
    n-decanol 40.4
    triethyl phosphate 61.85
    4-methyl-2-pentanol 76.55
    propionitrile 217.87
    vinylene carbonate 263.62
    1,1,2-trichlorotrifluoroethane 455.38
    DMS 154.01
    cumene 45.83
    2-octanol 32.8
    2-hexanone 136.18
    octyl acetate 56.88
    limonene 45.85
    1,2-dimethoxyethane 529.18
    ethyl orthosilicate 57.21
    tributyl phosphate 53.5
    diacetone alcohol 212.41
    N,N-dimethylaniline 161.27
    acrylonitrile 330.34
    aniline 189.5
    1,3-propanediol 316.09
    bromobenzene 118.0
    dibromomethane 209.42
    1,1,2,2-tetrachloroethane 379.85
    2-methyl-cyclohexyl acetate 81.91
    tetrabutyl urea 77.81
    diisobutyl methanol 37.66
    2-phenylethanol 108.94
    styrene 85.96
    dioctyl adipate 79.4
    dimethyl sulfate 315.25
    ethyl butyrate 80.97
    methyl lactate 160.76
    butyl lactate 68.74
    diethyl carbonate 74.7
    propanediol butyl ether 163.36
    triethyl orthoformate 69.23
    p-tert-butyltoluene 30.12
    methyl 4-tert-butylbenzoate 130.47
    morpholine 516.22
    tert-butylamine 193.23
    n-dodecanol 31.54
    dimethoxymethane 415.11
    ethylene carbonate 194.64
    cyrene 203.6
    2-ethoxyethyl acetate 118.34
    2-ethylhexyl acetate 78.39
    1,2,4-trichlorobenzene 188.46
    4-methylpyridine 374.75
    dibutyl ether 65.4
    2,6-dimethyl-4-heptanol 37.66
    DEF 377.87
    dimethyl isosorbide 241.6
    tetrachloroethylene 240.64
    eugenol 138.0
    triacetin 163.49
    span 80 119.24
    1,4-butanediol 154.17
    1,1-dichloroethane 240.63
    2-methyl-1-pentanol 155.34
    methyl formate 416.88
    2-methyl-1-butanol 184.31
    n-decane 5.89
    butyronitrile 188.28
    3,7-dimethyl-1-octanol 70.62
    1-chlorooctane 31.53
    1-chlorotetradecane 14.18
    n-nonane 4.68
    undecane 4.73
    tert-butylcyclohexane 11.06
    cyclooctane 3.08
    cyclopentanol 179.73
    tetrahydropyran 226.9
    tert-amyl methyl ether 167.84
    2,5,8-trioxanonane 323.91
    1-hexene 36.29
    2-isopropoxyethanol 229.23
    2,2,2-trifluoroethanol 275.12
    methyl butyrate 158.58

    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