Allyl acetoacetate

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  • Identifiers

    CAS number
    1118-84-9

    Molecular formula
    C7H10O3

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 94.04%
    Green 60.17%
    Apple 53.26%
    Sweet 49.77%
    Caramellic 48.17%
    Pineapple 46.65%
    Winey 45.97%
    Ethereal 44.74%
    Tropical 43.08%
    Rummy 40.02%

     

    Flavor
    Fruity 67.54%
    Green 30.95%
    Sweet 30.43%
    Sharp 30.18%
    Fatty 29.58%
    Pungent 28.99%
    Tropical 27.25%
    Buttery 26.55%
    Butter 25.76%
    Cheese 23.71%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    8.51 (weak base)

    Molecular weight
    142.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    202°C

    Flash point

    • 70.74 ˚C est.

  • Synonyms

    • Allyl acetoacetate
    • 1118-84-9
    • Allyl 3-oxobutanoate
    • Allylacetoacetate
    • (2-Propenyl) 3-oxobutanoate
    • Allyl acetylacetate
    • Acetoacetic acid, allyl ester
    • Butanoic acid, 3-oxo-, 2-propenyl ester
    • prop-2-en-1-yl 3-oxobutanoate
    • prop-2-enyl 3-oxobutanoate
    • (2-Propenyl)3-oxobutanoate
    • UNII-8HX066J62P
    • AI3-04977
    • 8HX066J62P
    • EINECS 214-269-9
    • NSC-24280
    • Acetylacetic acid, allyl ester
    • DTXSID40149740
    • EC 214-269-9
    • NSC 24280
    • Acetoacetic Acid Allyl Ester
    • 2-propenyl acetoacetate
    • allyl aceto-acetate
    • Allyl 3oxobutanoate
    • MFCD00009811
    • Allyl 3-oxobutanoate #
    • Allyl acetoacetate, 97%
    • Allyl acetoacetate, 98%
    • SCHEMBL9513
    • 3-oxo-butyric acid allyl ester
    • DTXCID4072231
    • BCP12037
    • NSC24280
    • BBL011433
    • STL146541
    • AKOS000120505
    • Butanoic acid, 3oxo, 2propenyl ester
    • CS-W018294
    • VS-02949
    • DB-003129
    • A1981
    • NS00001809
    • EN300-20951
    • E75749
    • Q27270546
    • F0001-0255
    • 214-269-9

  • Applications

    Allyl acetoacetate (CAS 1118-84-9) is primarily used as an intermediate in organic synthesis, enabling access to beta-keto esters and related derivatives via enolate chemistry and Claisen-type condensations. In polymer and coating technology, it can function as a reactive monomer or crosslinking component due to the pendant allyl group, enabling radical polymerization in UV-curable coatings, inks, and adhesives. Because of its ester and enolizable β-dicarbonyl functionality, it is commonly evaluated as a precursor for pharmaceutical synthesis and medicinal chemistry research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 256.67
    methanol 467.05
    isopropanol 203.91
    water 26.93
    ethyl acetate 107.81
    n-propanol 179.14
    acetone 367.93
    n-butanol 152.39
    acetonitrile 176.02
    DMF 965.31
    toluene 26.14
    isobutanol 137.73
    1,4-dioxane 221.85
    methyl acetate 172.69
    THF 346.58
    2-butanone 186.86
    n-pentanol 101.52
    sec-butanol 152.96
    n-hexane 11.02
    ethylene glycol 165.05
    NMP 701.69
    cyclohexane 8.57
    DMSO 519.63
    n-butyl acetate 49.86
    n-octanol 54.64
    chloroform 158.82
    n-propyl acetate 62.09
    acetic acid 401.99
    dichloromethane 121.43
    cyclohexanone 198.42
    propylene glycol 212.07
    isopropyl acetate 69.08
    DMAc 986.5
    2-ethoxyethanol 213.86
    isopentanol 121.11
    n-heptane 4.53
    ethyl formate 125.74
    1,2-dichloroethane 85.24
    n-hexanol 77.2
    2-methoxyethanol 460.45
    isobutyl acetate 45.02
    tetrachloromethane 17.65
    n-pentyl acetate 35.72
    transcutol 387.91
    n-heptanol 31.94
    ethylbenzene 26.53
    MIBK 85.29
    2-propoxyethanol 175.07
    tert-butanol 247.07
    MTBE 113.92
    2-butoxyethanol 78.85
    propionic acid 216.39
    o-xylene 32.83
    formic acid 218.82
    diethyl ether 84.56
    m-xylene 28.39
    p-xylene 38.38
    chlorobenzene 45.47
    dimethyl carbonate 89.66
    n-octane 2.43
    formamide 196.18
    cyclopentanone 267.86
    2-pentanone 128.71
    anisole 90.13
    cyclopentyl methyl ether 115.01
    gamma-butyrolactone 309.05
    1-methoxy-2-propanol 307.73
    pyridine 110.54
    3-pentanone 99.32
    furfural 285.18
    n-dodecane 3.55
    diethylene glycol 211.27
    diisopropyl ether 23.49
    tert-amyl alcohol 182.36
    acetylacetone 165.7
    n-hexadecane 3.87
    acetophenone 100.92
    methyl propionate 134.75
    isopentyl acetate 55.08
    trichloroethylene 173.54
    n-nonanol 46.75
    cyclohexanol 117.34
    benzyl alcohol 92.07
    2-ethylhexanol 43.59
    isooctanol 28.01
    dipropyl ether 35.03
    1,2-dichlorobenzene 55.98
    ethyl lactate 73.43
    propylene carbonate 163.56
    n-methylformamide 330.9
    2-pentanol 85.47
    n-pentane 8.24
    1-propoxy-2-propanol 106.9
    1-methoxy-2-propyl acetate 87.62
    2-(2-methoxypropoxy) propanol 145.21
    mesitylene 21.41
    ε-caprolactone 172.38
    p-cymene 18.65
    epichlorohydrin 221.51
    1,1,1-trichloroethane 83.38
    2-aminoethanol 200.87
    morpholine-4-carbaldehyde 479.68
    sulfolane 381.58
    2,2,4-trimethylpentane 7.76
    2-methyltetrahydrofuran 184.5
    n-hexyl acetate 81.51
    isooctane 4.84
    2-(2-butoxyethoxy)ethanol 159.32
    sec-butyl acetate 47.13
    tert-butyl acetate 83.75
    decalin 10.43
    glycerin 294.8
    diglyme 242.04
    acrylic acid 215.97
    isopropyl myristate 33.29
    n-butyric acid 173.98
    acetyl acetate 86.59
    di(2-ethylhexyl) phthalate 47.93
    ethyl propionate 74.69
    nitromethane 515.68
    1,2-diethoxyethane 67.16
    benzonitrile 84.01
    trioctyl phosphate 30.82
    1-bromopropane 47.86
    gamma-valerolactone 357.24
    n-decanol 34.8
    triethyl phosphate 39.37
    4-methyl-2-pentanol 52.37
    propionitrile 111.85
    vinylene carbonate 151.52
    1,1,2-trichlorotrifluoroethane 270.72
    DMS 91.07
    cumene 26.84
    2-octanol 24.73
    2-hexanone 81.66
    octyl acetate 43.42
    limonene 27.87
    1,2-dimethoxyethane 319.11
    ethyl orthosilicate 36.03
    tributyl phosphate 41.69
    diacetone alcohol 158.49
    N,N-dimethylaniline 86.55
    acrylonitrile 157.1
    aniline 69.42
    1,3-propanediol 237.08
    bromobenzene 33.05
    dibromomethane 71.92
    1,1,2,2-tetrachloroethane 164.26
    2-methyl-cyclohexyl acetate 52.14
    tetrabutyl urea 66.03
    diisobutyl methanol 27.17
    2-phenylethanol 68.58
    styrene 31.31
    dioctyl adipate 58.15
    dimethyl sulfate 187.62
    ethyl butyrate 45.17
    methyl lactate 137.14
    butyl lactate 54.97
    diethyl carbonate 40.03
    propanediol butyl ether 134.41
    triethyl orthoformate 39.97
    p-tert-butyltoluene 18.86
    methyl 4-tert-butylbenzoate 92.67
    morpholine 284.43
    tert-butylamine 114.9
    n-dodecanol 26.49
    dimethoxymethane 273.07
    ethylene carbonate 114.12
    cyrene 152.47
    2-ethoxyethyl acetate 58.61
    2-ethylhexyl acetate 40.33
    1,2,4-trichlorobenzene 78.0
    4-methylpyridine 141.1
    dibutyl ether 40.15
    2,6-dimethyl-4-heptanol 27.17
    DEF 224.8
    dimethyl isosorbide 180.09
    tetrachloroethylene 92.55
    eugenol 98.88
    triacetin 108.01
    span 80 105.37
    1,4-butanediol 102.69
    1,1-dichloroethane 92.39
    2-methyl-1-pentanol 91.32
    methyl formate 248.56
    2-methyl-1-butanol 120.21
    n-decane 5.35
    butyronitrile 107.58
    3,7-dimethyl-1-octanol 55.33
    1-chlorooctane 22.21
    1-chlorotetradecane 11.12
    n-nonane 4.8
    undecane 4.23
    tert-butylcyclohexane 11.21
    cyclooctane 3.26
    cyclopentanol 150.96
    tetrahydropyran 143.89
    tert-amyl methyl ether 93.24
    2,5,8-trioxanonane 191.18
    1-hexene 36.6
    2-isopropoxyethanol 123.02
    2,2,2-trifluoroethanol 141.87
    methyl butyrate 101.56

    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