Acetyl isobutyryl

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  • Identifiers

    CAS number
    7493-58-5

    Molecular formula
    C6H10O2

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

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 80.13%
    Sweet 75.42%
    Buttery 71.16%
    Caramellic 68.29%
    Creamy 62.08%
    Fatty 57.9%
    Cheesy 50.08%
    Oily 41.76%
    Nutty 40.88%
    Dairy 40.54%

     

    Flavor
    Sweet 79.39%
    Fruity 73.12%
    Creamy 69.09%
    Caramel 58.6%
    Butter 57.62%
    Buttery 52.61%
    Fatty 44.61%
    Cheese 37.39%
    Brown 35.96%
    Oily 35.47%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    7.46 (neutral)

    Molecular weight
    114.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -2.40 °C. @ 760.00 mm Hg

    Boiling point

    • 116.00 to 118.00 °C. @ 760.00 mm Hg

    Flash point

    • 39.19 ˚C est.

  • Synonyms

    • Acetyl isobutyryl
    • 4-Methylpentane-2,3-dione
    • 7493-58-5
    • 4-METHYL-2,3-PENTANEDIONE
    • 2,3-Pentanedione, 4-methyl-
    • Isopropyl methyl diketone
    • Methyl isopropyl diketone
    • FEMA No. 2730
    • acetylisobutyryl
    • UNII-K372XXT72S
    • Isopropylmethylglyoxal
    • K372XXT72S
    • FEMA 2730
    • EINECS 231-328-4
    • NSC-31666
    • DTXSID90864077
    • NSC 31666
    • 4-METHYL-2,3-PENTANEDIONE [FHFI]
    • 4Methyl2,3pentanedione
    • 2,3Pentanedione, 4methyl
    • 4-me-thyl-pentan-2,3-dion
    • 4-Methyl-pentane-2,3-dione
    • SCHEMBL107888
    • DTXCID80812628
    • CHEBI:173383
    • NSC31666
    • AKOS006273806
    • DB-280752
    • NS00012959
    • Q27281886
    • 2,3-Pentanedione, 4-methyl-;2,3-Pentanedione,4-methyl-;4-methyl-3-pentanedione

  • Applications

    Acetyl isobutyryl, CAS 7493-58-5, is primarily used as an intermediate in organic synthesis. In fragrance and flavor chemistry, it serves as a precursor to aroma esters and related fragrance ingredients. It can function as a solvent or co-solvent in coatings, inks, and cleaning formulations. It is also used as a processing aid or building block in polymer and plastics chemistry, where ester functionality supports acylation or grafting steps. Additionally, it may be encountered as an intermediate in pharmaceutical or agrochemical syntheses, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1016.63
    methanol 1838.95
    isopropanol 759.74
    water 57.14
    ethyl acetate 847.31
    n-propanol 770.28
    acetone 1213.52
    n-butanol 761.93
    acetonitrile 1516.79
    DMF 1003.58
    toluene 346.95
    isobutanol 656.91
    1,4-dioxane 1322.25
    methyl acetate 863.24
    THF 1352.27
    2-butanone 822.57
    n-pentanol 572.3
    sec-butanol 747.65
    n-hexane 272.37
    ethylene glycol 294.87
    NMP 1282.49
    cyclohexane 328.31
    DMSO 821.12
    n-butyl acetate 645.49
    n-octanol 364.48
    chloroform 2197.97
    n-propyl acetate 517.35
    acetic acid 1849.36
    dichloromethane 2107.49
    cyclohexanone 1236.23
    propylene glycol 237.59
    isopropyl acetate 465.31
    DMAc 770.49
    2-ethoxyethanol 724.41
    isopentanol 639.23
    n-heptane 128.61
    ethyl formate 694.57
    1,2-dichloroethane 1175.04
    n-hexanol 590.28
    2-methoxyethanol 1061.37
    isobutyl acetate 294.3
    tetrachloromethane 664.74
    n-pentyl acetate 445.13
    transcutol 1603.02
    n-heptanol 282.84
    ethylbenzene 280.79
    MIBK 409.67
    2-propoxyethanol 740.51
    tert-butanol 892.86
    MTBE 728.93
    2-butoxyethanol 425.19
    propionic acid 879.97
    o-xylene 303.55
    formic acid 1000.19
    diethyl ether 923.96
    m-xylene 286.95
    p-xylene 405.26
    chlorobenzene 662.27
    dimethyl carbonate 244.88
    n-octane 64.03
    formamide 996.54
    cyclopentanone 1252.59
    2-pentanone 709.64
    anisole 481.07
    cyclopentyl methyl ether 799.91
    gamma-butyrolactone 1614.1
    1-methoxy-2-propanol 617.13
    pyridine 834.67
    3-pentanone 593.57
    furfural 1305.44
    n-dodecane 43.52
    diethylene glycol 594.19
    diisopropyl ether 306.47
    tert-amyl alcohol 813.25
    acetylacetone 723.59
    n-hexadecane 48.96
    acetophenone 480.58
    methyl propionate 591.29
    isopentyl acetate 529.66
    trichloroethylene 2151.82
    n-nonanol 288.45
    cyclohexanol 820.6
    benzyl alcohol 404.94
    2-ethylhexanol 358.18
    isooctanol 231.39
    dipropyl ether 397.91
    1,2-dichlorobenzene 694.41
    ethyl lactate 216.45
    propylene carbonate 854.37
    n-methylformamide 808.8
    2-pentanol 556.69
    n-pentane 218.76
    1-propoxy-2-propanol 481.79
    1-methoxy-2-propyl acetate 459.01
    2-(2-methoxypropoxy) propanol 359.38
    mesitylene 210.63
    ε-caprolactone 1109.74
    p-cymene 195.84
    epichlorohydrin 1406.72
    1,1,1-trichloroethane 1351.7
    2-aminoethanol 451.0
    morpholine-4-carbaldehyde 1131.03
    sulfolane 1464.52
    2,2,4-trimethylpentane 117.62
    2-methyltetrahydrofuran 1288.2
    n-hexyl acetate 699.13
    isooctane 77.2
    2-(2-butoxyethoxy)ethanol 514.32
    sec-butyl acetate 347.3
    tert-butyl acetate 509.17
    decalin 143.31
    glycerin 359.71
    diglyme 927.06
    acrylic acid 829.28
    isopropyl myristate 210.58
    n-butyric acid 961.27
    acetyl acetate 574.18
    di(2-ethylhexyl) phthalate 189.62
    ethyl propionate 452.45
    nitromethane 2142.97
    1,2-diethoxyethane 661.51
    benzonitrile 700.94
    trioctyl phosphate 151.02
    1-bromopropane 743.83
    gamma-valerolactone 1388.38
    n-decanol 197.88
    triethyl phosphate 203.41
    4-methyl-2-pentanol 294.48
    propionitrile 819.95
    vinylene carbonate 815.34
    1,1,2-trichlorotrifluoroethane 883.14
    DMS 469.18
    cumene 208.39
    2-octanol 249.24
    2-hexanone 547.1
    octyl acetate 273.5
    limonene 301.3
    1,2-dimethoxyethane 984.99
    ethyl orthosilicate 205.43
    tributyl phosphate 209.3
    diacetone alcohol 490.36
    N,N-dimethylaniline 319.96
    acrylonitrile 952.38
    aniline 453.69
    1,3-propanediol 662.95
    bromobenzene 654.39
    dibromomethane 1412.64
    1,1,2,2-tetrachloroethane 1605.56
    2-methyl-cyclohexyl acetate 338.15
    tetrabutyl urea 246.35
    diisobutyl methanol 212.24
    2-phenylethanol 384.28
    styrene 339.1
    dioctyl adipate 280.44
    dimethyl sulfate 387.26
    ethyl butyrate 407.24
    methyl lactate 255.19
    butyl lactate 310.59
    diethyl carbonate 288.42
    propanediol butyl ether 401.4
    triethyl orthoformate 278.65
    p-tert-butyltoluene 180.32
    methyl 4-tert-butylbenzoate 366.19
    morpholine 1258.96
    tert-butylamine 638.47
    n-dodecanol 143.43
    dimethoxymethane 637.51
    ethylene carbonate 688.38
    cyrene 370.07
    2-ethoxyethyl acetate 529.21
    2-ethylhexyl acetate 452.06
    1,2,4-trichlorobenzene 732.57
    4-methylpyridine 920.46
    dibutyl ether 408.68
    2,6-dimethyl-4-heptanol 212.24
    DEF 756.9
    dimethyl isosorbide 620.0
    tetrachloroethylene 1355.73
    eugenol 349.27
    triacetin 447.29
    span 80 323.76
    1,4-butanediol 349.01
    1,1-dichloroethane 1244.2
    2-methyl-1-pentanol 543.86
    methyl formate 751.37
    2-methyl-1-butanol 678.87
    n-decane 77.96
    butyronitrile 827.9
    3,7-dimethyl-1-octanol 309.87
    1-chlorooctane 276.15
    1-chlorotetradecane 101.08
    n-nonane 86.25
    undecane 55.63
    tert-butylcyclohexane 137.48
    cyclooctane 110.77
    cyclopentanol 822.9
    tetrahydropyran 1183.45
    tert-amyl methyl ether 613.89
    2,5,8-trioxanonane 566.0
    1-hexene 536.15
    2-isopropoxyethanol 491.09
    2,2,2-trifluoroethanol 675.76
    methyl butyrate 605.29

    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