Propyl acetoacetate

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  • Identifiers

    CAS number
    1779-60-8

    Molecular formula
    C7H12O3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 94.54%
    Sweet 62.66%
    Caramellic 62.06%
    Apple 60.02%
    Winey 59.76%
    Green 52.27%
    Ethereal 48.31%
    Rummy 41.91%
    Fermented 40.62%
    Brandy 38.65%

     

    Flavor
    Fruity 85.37%
    Green 54.63%
    Sweet 52.47%
    Apple 45.78%
    Pineapple 40.6%
    Fresh 37.17%
    Tropical 37.0%
    Fatty 34.57%
    Ethereal 32.97%
    Fruit 32.83%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    8.59 (weak base)

    Molecular weight
    144.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    193°C

    Flash point

    • 63.75 ˚C est.

  • Synonyms

    • Propyl acetoacetate
    • 1779-60-8
    • Propyl 3-oxobutanoate
    • Acetoacetic acid n-propyl ester
    • BUTANOIC ACID, 3-OXO-, PROPYL ESTER
    • n-propyl acetoacetate
    • Acetoacetic acid, propyl ester
    • propylacetoacetate
    • DHP3NNH2R6
    • EINECS 217-223-6
    • NSC-42862
    • AI3-19258
    • DTXSID60170394
    • NSC 42862
    • Acetoacetic Acid Propyl Ester
    • Acetoacetic n-propyl ester
    • Acetessigsaurepropylester
    • n-propyl 3-oxobutanoate
    • Propyl 3-oxobutanoate #
    • UNII-DHP3NNH2R6
    • SCHEMBL243835
    • DTXCID4092885
    • Propyl 3-oxobutanoate, AldrichCPR
    • Propyl ester of 3-oxobutanoic acid
    • NSC42862
    • MFCD00059405
    • AKOS028108466
    • BS-21836
    • DB-318543
    • A0817
    • CS-0205909
    • NS00025869
    • D88333
    • Q63392627
    • InChI=1/C7H12O3/c1-3-4-10-7(9)5-6(2)8/h3-5H2,1-2H
    • 217-223-6

  • Applications

    Propyl acetoacetate (CAS 1779-60-8) is a beta-ketoester widely used as an organic synthesis intermediate in pharmaceutical and agrochemical research and manufacturing. It acts as an enolate donor in carbon-C bond-forming reactions such as Knoevenagel condensations, enabling the preparation of a range of useful derivatives. It is a key precursor for the synthesis of heterocyclic compounds (for example pyrazolones) in medicinal chemistry and related organic synthesis. In the dye and coatings industries, it is used as a building block precursor for the synthesis of colorants and related coating intermediates.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 932.7
    methanol 1566.06
    isopropanol 780.38
    water 28.19
    ethyl acetate 293.7
    n-propanol 620.17
    acetone 1017.08
    n-butanol 523.2
    acetonitrile 503.26
    DMF 1869.03
    toluene 101.27
    isobutanol 475.13
    1,4-dioxane 681.8
    methyl acetate 410.14
    THF 987.7
    2-butanone 469.38
    n-pentanol 312.77
    sec-butanol 527.87
    n-hexane 42.36
    ethylene glycol 469.22
    NMP 1387.11
    cyclohexane 47.12
    DMSO 1208.67
    n-butyl acetate 140.79
    n-octanol 149.86
    chloroform 772.29
    n-propyl acetate 145.87
    acetic acid 1658.21
    dichloromethane 545.5
    cyclohexanone 616.94
    propylene glycol 641.25
    isopropyl acetate 188.11
    DMAc 1534.77
    2-ethoxyethanol 462.51
    isopentanol 401.66
    n-heptane 14.28
    ethyl formate 293.9
    1,2-dichloroethane 323.52
    n-hexanol 270.27
    2-methoxyethanol 1086.59
    isobutyl acetate 101.28
    tetrachloromethane 79.09
    n-pentyl acetate 103.35
    transcutol 876.96
    n-heptanol 92.64
    ethylbenzene 82.44
    MIBK 204.43
    2-propoxyethanol 468.84
    tert-butanol 843.63
    MTBE 337.29
    2-butoxyethanol 191.07
    propionic acid 694.92
    o-xylene 93.83
    formic acid 615.89
    diethyl ether 258.86
    m-xylene 91.1
    p-xylene 108.25
    chlorobenzene 181.36
    dimethyl carbonate 168.64
    n-octane 7.16
    formamide 496.82
    cyclopentanone 713.83
    2-pentanone 355.12
    anisole 200.37
    cyclopentyl methyl ether 334.24
    gamma-butyrolactone 812.66
    1-methoxy-2-propanol 770.08
    pyridine 373.49
    3-pentanone 243.47
    furfural 717.9
    n-dodecane 9.26
    diethylene glycol 485.68
    diisopropyl ether 67.09
    tert-amyl alcohol 559.4
    acetylacetone 415.39
    n-hexadecane 10.27
    acetophenone 214.46
    methyl propionate 303.79
    isopentyl acetate 142.08
    trichloroethylene 667.51
    n-nonanol 118.45
    cyclohexanol 462.44
    benzyl alcohol 238.93
    2-ethylhexanol 122.0
    isooctanol 77.12
    dipropyl ether 90.32
    1,2-dichlorobenzene 185.36
    ethyl lactate 152.72
    propylene carbonate 438.64
    n-methylformamide 703.02
    2-pentanol 296.68
    n-pentane 33.35
    1-propoxy-2-propanol 270.37
    1-methoxy-2-propyl acetate 201.51
    2-(2-methoxypropoxy) propanol 289.44
    mesitylene 62.83
    ε-caprolactone 491.08
    p-cymene 49.86
    epichlorohydrin 631.8
    1,1,1-trichloroethane 329.1
    2-aminoethanol 600.05
    morpholine-4-carbaldehyde 977.03
    sulfolane 1017.41
    2,2,4-trimethylpentane 24.05
    2-methyltetrahydrofuran 595.3
    n-hexyl acetate 234.29
    isooctane 15.13
    2-(2-butoxyethoxy)ethanol 348.77
    sec-butyl acetate 112.06
    tert-butyl acetate 217.34
    decalin 31.32
    glycerin 779.11
    diglyme 517.0
    acrylic acid 682.81
    isopropyl myristate 79.54
    n-butyric acid 629.62
    acetyl acetate 242.42
    di(2-ethylhexyl) phthalate 115.81
    ethyl propionate 163.8
    nitromethane 1387.47
    1,2-diethoxyethane 160.89
    benzonitrile 263.47
    trioctyl phosphate 75.65
    1-bromopropane 197.68
    gamma-valerolactone 889.28
    n-decanol 84.3
    triethyl phosphate 80.01
    4-methyl-2-pentanol 151.98
    propionitrile 322.42
    vinylene carbonate 413.36
    1,1,2-trichlorotrifluoroethane 754.61
    DMS 207.36
    cumene 66.3
    2-octanol 74.18
    2-hexanone 201.64
    octyl acetate 110.43
    limonene 80.27
    1,2-dimethoxyethane 655.36
    ethyl orthosilicate 75.08
    tributyl phosphate 98.16
    diacetone alcohol 379.6
    N,N-dimethylaniline 164.54
    acrylonitrile 422.94
    aniline 231.7
    1,3-propanediol 720.69
    bromobenzene 157.41
    dibromomethane 347.91
    1,1,2,2-tetrachloroethane 616.58
    2-methyl-cyclohexyl acetate 123.62
    tetrabutyl urea 141.85
    diisobutyl methanol 72.46
    2-phenylethanol 179.94
    styrene 100.42
    dioctyl adipate 134.61
    dimethyl sulfate 346.01
    ethyl butyrate 103.95
    methyl lactate 293.64
    butyl lactate 138.63
    diethyl carbonate 87.88
    propanediol butyl ether 332.15
    triethyl orthoformate 88.94
    p-tert-butyltoluene 50.86
    methyl 4-tert-butylbenzoate 199.83
    morpholine 866.74
    tert-butylamine 404.71
    n-dodecanol 63.8
    dimethoxymethane 513.25
    ethylene carbonate 308.43
    cyrene 296.69
    2-ethoxyethyl acetate 151.6
    2-ethylhexyl acetate 104.87
    1,2,4-trichlorobenzene 255.39
    4-methylpyridine 425.6
    dibutyl ether 104.59
    2,6-dimethyl-4-heptanol 72.46
    DEF 489.03
    dimethyl isosorbide 359.36
    tetrachloroethylene 366.66
    eugenol 209.55
    triacetin 257.24
    span 80 253.69
    1,4-butanediol 275.39
    1,1-dichloroethane 385.72
    2-methyl-1-pentanol 260.43
    methyl formate 502.24
    2-methyl-1-butanol 384.3
    n-decane 14.3
    butyronitrile 324.81
    3,7-dimethyl-1-octanol 145.52
    1-chlorooctane 67.15
    1-chlorotetradecane 27.68
    n-nonane 13.71
    undecane 11.09
    tert-butylcyclohexane 32.08
    cyclooctane 13.33
    cyclopentanol 555.55
    tetrahydropyran 536.88
    tert-amyl methyl ether 249.09
    2,5,8-trioxanonane 393.22
    1-hexene 132.03
    2-isopropoxyethanol 284.11
    2,2,2-trifluoroethanol 406.17
    methyl butyrate 226.52

    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