3-Methyl-2,4-pentanedione

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  • Identifiers

    CAS number
    815-57-6

    Molecular formula
    C6H10O2

    SMILES
    CC(C(=O)C)C(=O)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 88.16%
    Ketonic 56.34%
    Caramellic 48.59%
    Ethereal 45.17%
    Burnt 42.96%
    Pungent 38.08%
    Apple 35.95%
    Buttery 32.3%
    Berry 29.88%
    Sharp 29.62%

     

    Flavor
    Fruity 46.83%
    Sweet 43.83%
    Pungent 37.27%
    Cheese 36.04%
    Butter 35.75%
    Creamy 35.03%
    Buttery 34.97%
    Caramel 30.04%
    Fatty 28.54%
    Sharp 28.28%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    7.56 (neutral)

    Molecular weight
    114.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    165°C

    Flash point

    • 50.46 ˚C est.

  • Synonyms

    • 3-Methyl-2,4-pentanedione
    • 815-57-6
    • 3-Methylpentane-2,4-dione
    • Methylacetylacetone
    • 2,4-Pentanedione, 3-methyl-
    • 1,1-Diacetylethane
    • 3-Acetylbutan-2-one
    • EINECS 212-420-3
    • MFCD00008762
    • NSC 15756
    • 3-methyl-pentane-2,4-dione
    • DTXSID70231142
    • NSC-15756
    • methyl acetylacetone
    • 3-methyl-acetylacetone
    • NF8ZG9V2JE
    • 3-methyl-2,4-pentandione
    • 3-methylpentan-2,4-dione
    • CH3COCH(CH3)COCH3
    • SCHEMBL93292
    • CHEMBL1650633
    • DTXCID70153633
    • NSC15756
    • STL185670
    • 1,1-Diacetylethane;Methylacetylacetone
    • 2,4-Pentanedione, 3-methyl-(8CI)
    • AKOS001042279
    • FM60368
    • SY048147
    • 2,4-Pentanedione, 3-methyl-(8CI)(9CI)
    • CS-0095844
    • M1132
    • NS00038136
    • EN300-17491
    • D84195
    • Z56943775
    • F0001-2098
    • 212-420-3

  • Applications

    3-Methyl-2,4-pentanedione (CAS 815-57-6) is a beta-diketone that commonly acts as a chelating ligand, forming metal acetylacetonate complexes used in catalysis, metal finishing, and analytical chemistry. It serves as an intermediate in organic synthesis for the preparation of specialty chemicals and pharmaceutical intermediates, and it can function as a solvent or co-solvent in coatings, inks, and adhesives. It may also be used as a precursor or building block in polymer chemistry, including stabilizers or crosslinking platforms in some resins, and its chelating properties support applications in electronics-related processing and surface treatments. The specific use and limits are subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 419.15
    methanol 654.49
    isopropanol 403.5
    water 55.34
    ethyl acetate 283.71
    n-propanol 342.83
    acetone 437.79
    n-butanol 283.64
    acetonitrile 483.28
    DMF 552.35
    toluene 133.33
    isobutanol 269.11
    1,4-dioxane 647.59
    methyl acetate 342.13
    THF 726.27
    2-butanone 339.28
    n-pentanol 194.75
    sec-butanol 355.29
    n-hexane 103.35
    ethylene glycol 157.1
    NMP 758.83
    cyclohexane 83.1
    DMSO 383.39
    n-butyl acetate 112.72
    n-octanol 101.6
    chloroform 918.49
    n-propyl acetate 128.38
    acetic acid 475.51
    dichloromethane 701.58
    cyclohexanone 405.36
    propylene glycol 159.03
    isopropyl acetate 146.49
    DMAc 581.24
    2-ethoxyethanol 288.17
    isopentanol 221.3
    n-heptane 34.32
    ethyl formate 202.8
    1,2-dichloroethane 358.32
    n-hexanol 167.22
    2-methoxyethanol 509.07
    isobutyl acetate 78.33
    tetrachloromethane 212.48
    n-pentyl acetate 97.99
    transcutol 546.63
    n-heptanol 79.59
    ethylbenzene 95.52
    MIBK 120.31
    2-propoxyethanol 259.76
    tert-butanol 470.23
    MTBE 297.26
    2-butoxyethanol 133.11
    propionic acid 347.63
    o-xylene 125.94
    formic acid 315.55
    diethyl ether 348.87
    m-xylene 101.31
    p-xylene 139.88
    chlorobenzene 194.57
    dimethyl carbonate 90.51
    n-octane 16.63
    formamide 411.17
    cyclopentanone 502.93
    2-pentanone 227.56
    anisole 184.55
    cyclopentyl methyl ether 306.8
    gamma-butyrolactone 620.89
    1-methoxy-2-propanol 336.79
    pyridine 318.18
    3-pentanone 221.86
    furfural 462.54
    n-dodecane 12.59
    diethylene glycol 222.59
    diisopropyl ether 90.12
    tert-amyl alcohol 399.42
    acetylacetone 241.7
    n-hexadecane 13.94
    acetophenone 169.62
    methyl propionate 238.43
    isopentyl acetate 104.23
    trichloroethylene 664.28
    n-nonanol 89.78
    cyclohexanol 291.02
    benzyl alcohol 149.71
    2-ethylhexanol 91.32
    isooctanol 64.4
    dipropyl ether 115.3
    1,2-dichlorobenzene 195.53
    ethyl lactate 81.65
    propylene carbonate 274.85
    n-methylformamide 359.5
    2-pentanol 217.18
    n-pentane 74.61
    1-propoxy-2-propanol 163.43
    1-methoxy-2-propyl acetate 134.68
    2-(2-methoxypropoxy) propanol 154.23
    mesitylene 66.73
    ε-caprolactone 380.59
    p-cymene 50.8
    epichlorohydrin 541.16
    1,1,1-trichloroethane 451.83
    2-aminoethanol 247.34
    morpholine-4-carbaldehyde 560.08
    sulfolane 559.46
    2,2,4-trimethylpentane 38.02
    2-methyltetrahydrofuran 560.85
    n-hexyl acetate 171.35
    isooctane 19.32
    2-(2-butoxyethoxy)ethanol 185.93
    sec-butyl acetate 100.35
    tert-butyl acetate 147.97
    decalin 45.58
    glycerin 218.12
    diglyme 331.66
    acrylic acid 305.28
    isopropyl myristate 67.62
    n-butyric acid 311.2
    acetyl acetate 184.96
    di(2-ethylhexyl) phthalate 65.3
    ethyl propionate 149.81
    nitromethane 665.47
    1,2-diethoxyethane 179.11
    benzonitrile 189.04
    trioctyl phosphate 45.11
    1-bromopropane 265.34
    gamma-valerolactone 559.8
    n-decanol 62.09
    triethyl phosphate 69.05
    4-methyl-2-pentanol 101.67
    propionitrile 299.87
    vinylene carbonate 244.41
    1,1,2-trichlorotrifluoroethane 390.51
    DMS 147.85
    cumene 74.13
    2-octanol 66.26
    2-hexanone 168.5
    octyl acetate 86.23
    limonene 78.7
    1,2-dimethoxyethane 400.16
    ethyl orthosilicate 69.3
    tributyl phosphate 58.8
    diacetone alcohol 193.62
    N,N-dimethylaniline 144.8
    acrylonitrile 326.48
    aniline 206.78
    1,3-propanediol 293.16
    bromobenzene 176.79
    dibromomethane 487.51
    1,1,2,2-tetrachloroethane 578.8
    2-methyl-cyclohexyl acetate 103.11
    tetrabutyl urea 80.45
    diisobutyl methanol 54.68
    2-phenylethanol 121.8
    styrene 105.57
    dioctyl adipate 96.97
    dimethyl sulfate 164.41
    ethyl butyrate 104.23
    methyl lactate 139.45
    butyl lactate 82.01
    diethyl carbonate 78.68
    propanediol butyl ether 130.35
    triethyl orthoformate 84.68
    p-tert-butyltoluene 51.45
    methyl 4-tert-butylbenzoate 140.02
    morpholine 660.33
    tert-butylamine 308.3
    n-dodecanol 46.7
    dimethoxymethane 269.76
    ethylene carbonate 204.68
    cyrene 172.63
    2-ethoxyethyl acetate 142.34
    2-ethylhexyl acetate 90.12
    1,2,4-trichlorobenzene 242.74
    4-methylpyridine 339.05
    dibutyl ether 110.17
    2,6-dimethyl-4-heptanol 54.68
    DEF 297.83
    dimethyl isosorbide 258.73
    tetrachloroethylene 402.66
    eugenol 127.0
    triacetin 161.08
    span 80 127.8
    1,4-butanediol 122.11
    1,1-dichloroethane 470.4
    2-methyl-1-pentanol 171.95
    methyl formate 246.5
    2-methyl-1-butanol 243.52
    n-decane 22.4
    butyronitrile 264.99
    3,7-dimethyl-1-octanol 94.98
    1-chlorooctane 76.23
    1-chlorotetradecane 29.79
    n-nonane 22.83
    undecane 16.0
    tert-butylcyclohexane 45.35
    cyclooctane 28.46
    cyclopentanol 367.73
    tetrahydropyran 444.14
    tert-amyl methyl ether 235.47
    2,5,8-trioxanonane 242.06
    1-hexene 169.53
    2-isopropoxyethanol 183.31
    2,2,2-trifluoroethanol 250.8
    methyl butyrate 181.8

    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