Isopropyl acetoacetate

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  • Identifiers

    CAS number
    542-08-5

    Molecular formula
    C7H12O3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 95.24%
    Apple 59.13%
    Sweet 58.64%
    Caramellic 53.89%
    Winey 49.45%
    Ethereal 46.97%
    Green 43.33%
    Pineapple 42.3%
    Fermented 38.74%
    Banana 38.53%

     

    Flavor
    Fruity 80.81%
    Sweet 43.34%
    Tropical 40.55%
    Green 38.05%
    Sharp 31.54%
    Pineapple 30.97%
    Fatty 30.48%
    Apple 30.11%
    Ethereal 28.2%
    Fresh 28.16%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    7.77 (neutral)

    Molecular weight
    144.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    183°C

    Flash point

    • 70.66 ˚C est.

  • Synonyms

    • Isopropyl acetoacetate
    • 542-08-5
    • Isopropyl 3-oxobutanoate
    • Butanoic acid, 3-oxo-, 1-methylethyl ester
    • propan-2-yl 3-oxobutanoate
    • UNII-38GTB2C6XC
    • 38GTB2C6XC
    • Isopropyl acetylacetate
    • EINECS 208-798-4
    • MFCD00043933
    • 3-Oxobutanoic acid 1-methylethyl ester
    • DTXSID7060253
    • Acetoacetic acid, isopropyl ester
    • EC 208-798-4
    • 3-oxo-butyric acid isopropyl ester
    • ISOPROPYL ACETOACETATE [MI]
    • ACETOACETIC ACID ISOPROPYL ESTE
    • Acetoacetic Acid Isopropyl Ester
    • Isopropyl3-oxobutanoate
    • Isopropyl 3-Oxobutyrate
    • 1-methylethyl acetoacetate
    • acetoacetic acid isopropylester
    • SCHEMBL182320
    • DTXCID7041627
    • 3-Oxobutyric Acid Isopropyl Ester
    • BBL027993
    • STL373488
    • AKOS000120809
    • AS-15049
    • SY003452
    • DB-071810
    • CS-0179766
    • I0826
    • NS00008512
    • EN300-20863
    • Q27256784
    • Isopropyl acetoacetate, Lonza quality, >=99.0% (GC)
    • 208-798-4

  • Applications

    Isopropyl acetoacetate (CAS 542-08-5) is a versatile β-ketoester commonly used as an organic synthesis intermediate in industrial manufacturing. It serves as a building block in medicinal and agrochemical development, enabling the formation of 1,3-dicarbonyl motifs and downstream heterocycles through enolate chemistry and Claisen-type condensations. It is frequently employed in fine chemicals synthesis as a precursor to specialized esters, ketones, and heterocyclic compounds. In polymer and coating chemistry, it can be used as a reactive ester precursor to introduce β-ketoester functionality into polymers or resin formulations, enabling further crosslinking or derivatization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 488.58
    methanol 900.38
    isopropanol 374.09
    water 136.0
    ethyl acetate 315.93
    n-propanol 291.54
    acetone 631.31
    n-butanol 247.93
    acetonitrile 473.17
    DMF 950.9
    toluene 78.58
    isobutanol 210.91
    1,4-dioxane 769.53
    methyl acetate 369.24
    THF 987.12
    2-butanone 234.19
    n-pentanol 151.62
    sec-butanol 239.29
    n-hexane 34.99
    ethylene glycol 315.92
    NMP 1063.42
    cyclohexane 63.77
    DMSO 484.87
    n-butyl acetate 108.5
    n-octanol 136.76
    chloroform 543.82
    n-propyl acetate 137.85
    acetic acid 1166.11
    dichloromethane 446.14
    cyclohexanone 411.73
    propylene glycol 373.66
    isopropyl acetate 163.78
    DMAc 895.43
    2-ethoxyethanol 300.78
    isopentanol 168.84
    n-heptane 21.12
    ethyl formate 335.81
    1,2-dichloroethane 201.85
    n-hexanol 167.11
    2-methoxyethanol 758.78
    isobutyl acetate 85.18
    tetrachloromethane 69.18
    n-pentyl acetate 92.4
    transcutol 696.66
    n-heptanol 69.82
    ethylbenzene 56.43
    MIBK 122.25
    2-propoxyethanol 373.03
    tert-butanol 430.48
    MTBE 161.6
    2-butoxyethanol 145.53
    propionic acid 509.56
    o-xylene 81.11
    formic acid 567.21
    diethyl ether 195.36
    m-xylene 72.29
    p-xylene 79.66
    chlorobenzene 126.21
    dimethyl carbonate 219.06
    n-octane 10.52
    formamide 489.4
    cyclopentanone 513.47
    2-pentanone 203.28
    anisole 166.04
    cyclopentyl methyl ether 309.59
    gamma-butyrolactone 843.85
    1-methoxy-2-propanol 495.32
    pyridine 262.9
    3-pentanone 158.35
    furfural 737.42
    n-dodecane 13.36
    diethylene glycol 393.36
    diisopropyl ether 56.0
    tert-amyl alcohol 262.22
    acetylacetone 357.15
    n-hexadecane 14.3
    acetophenone 172.35
    methyl propionate 299.0
    isopentyl acetate 87.48
    trichloroethylene 385.48
    n-nonanol 113.43
    cyclohexanol 320.6
    benzyl alcohol 166.93
    2-ethylhexanol 82.38
    isooctanol 53.09
    dipropyl ether 102.58
    1,2-dichlorobenzene 138.66
    ethyl lactate 149.08
    propylene carbonate 502.3
    n-methylformamide 525.57
    2-pentanol 152.57
    n-pentane 32.49
    1-propoxy-2-propanol 213.94
    1-methoxy-2-propyl acetate 189.91
    2-(2-methoxypropoxy) propanol 254.67
    mesitylene 50.54
    ε-caprolactone 432.12
    p-cymene 43.51
    epichlorohydrin 518.93
    1,1,1-trichloroethane 225.72
    2-aminoethanol 398.7
    morpholine-4-carbaldehyde 984.28
    sulfolane 696.22
    2,2,4-trimethylpentane 16.23
    2-methyltetrahydrofuran 459.98
    n-hexyl acetate 199.79
    isooctane 10.35
    2-(2-butoxyethoxy)ethanol 313.0
    sec-butyl acetate 88.89
    tert-butyl acetate 164.54
    decalin 26.54
    glycerin 497.5
    diglyme 441.84
    acrylic acid 503.72
    isopropyl myristate 82.73
    n-butyric acid 433.69
    acetyl acetate 300.82
    di(2-ethylhexyl) phthalate 107.96
    ethyl propionate 172.28
    nitromethane 1193.86
    1,2-diethoxyethane 156.67
    benzonitrile 196.78
    trioctyl phosphate 71.96
    1-bromopropane 105.74
    gamma-valerolactone 822.25
    n-decanol 85.48
    triethyl phosphate 80.32
    4-methyl-2-pentanol 85.63
    propionitrile 235.3
    vinylene carbonate 476.66
    1,1,2-trichlorotrifluoroethane 504.36
    DMS 231.97
    cumene 45.13
    2-octanol 60.12
    2-hexanone 123.35
    octyl acetate 118.52
    limonene 60.87
    1,2-dimethoxyethane 481.68
    ethyl orthosilicate 72.5
    tributyl phosphate 91.61
    diacetone alcohol 262.13
    N,N-dimethylaniline 132.74
    acrylonitrile 315.16
    aniline 168.07
    1,3-propanediol 415.78
    bromobenzene 97.35
    dibromomethane 244.61
    1,1,2,2-tetrachloroethane 339.67
    2-methyl-cyclohexyl acetate 106.26
    tetrabutyl urea 131.1
    diisobutyl methanol 49.73
    2-phenylethanol 140.23
    styrene 64.46
    dioctyl adipate 157.09
    dimethyl sulfate 286.63
    ethyl butyrate 119.96
    methyl lactate 283.18
    butyl lactate 116.82
    diethyl carbonate 111.31
    propanediol butyl ether 236.98
    triethyl orthoformate 94.75
    p-tert-butyltoluene 44.5
    methyl 4-tert-butylbenzoate 190.39
    morpholine 723.72
    tert-butylamine 221.77
    n-dodecanol 68.02
    dimethoxymethane 523.51
    ethylene carbonate 382.99
    cyrene 271.19
    2-ethoxyethyl acetate 153.31
    2-ethylhexyl acetate 67.9
    1,2,4-trichlorobenzene 177.15
    4-methylpyridine 288.47
    dibutyl ether 108.24
    2,6-dimethyl-4-heptanol 49.73
    DEF 346.07
    dimethyl isosorbide 385.84
    tetrachloroethylene 210.05
    eugenol 194.81
    triacetin 277.0
    span 80 247.55
    1,4-butanediol 172.83
    1,1-dichloroethane 235.39
    2-methyl-1-pentanol 119.01
    methyl formate 532.52
    2-methyl-1-butanol 173.38
    n-decane 20.04
    butyronitrile 204.62
    3,7-dimethyl-1-octanol 106.32
    1-chlorooctane 62.98
    1-chlorotetradecane 32.65
    n-nonane 19.59
    undecane 15.85
    tert-butylcyclohexane 24.06
    cyclooctane 18.55
    cyclopentanol 376.86
    tetrahydropyran 437.01
    tert-amyl methyl ether 134.34
    2,5,8-trioxanonane 396.89
    1-hexene 72.52
    2-isopropoxyethanol 183.0
    2,2,2-trifluoroethanol 418.1
    methyl butyrate 214.64

    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