Ethyl pivaloylacetate

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  • Identifiers

    CAS number
    17094-34-7

    Molecular formula
    C9H16O3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 94.09%
    Apple 53.68%
    Winey 39.99%
    Pineapple 33.0%
    Sweet 32.71%
    Berry 31.98%
    Herbal 31.38%
    Caramellic 31.11%
    Green 30.4%
    Tropical 29.89%

     

    Flavor
    Fruity 84.56%
    Sweet 60.78%
    Pineapple 43.93%
    Apple 43.71%
    Tropical 41.65%
    Green 41.55%
    Berry 41.06%
    Banana 33.94%
    Fruit 32.87%
    Bitter 30.32%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    7.94 (neutral)

    Molecular weight
    172.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    206°C

    Flash point

    • 80.87 ˚C est.

  • Synonyms

    • 17094-34-7
    • Ethyl pivaloylacetate
    • Ethyl 4,4-dimethyl-3-oxovalerate
    • Ethyl 4,4,4-trimethylacetoacetate
    • RHZ3L061FH
    • ethyl pivaloylacetoacetate
    • Ethyl 3-oxo-4,4-dimethylpentanoate
    • EINECS 241-162-4
    • Ethyl (2,2-dimethylpropionyl)acetate
    • Pentanoic acid, 4,4-dimethyl-3-oxo-, ethyl ester
    • AI3-19273
    • DTXSID0066161
    • RefChem:596384
    • DTXCID8035473
    • 241-162-4
    • Ethyl 4,4-dimethyl-3-oxopentanoate
    • 4,4-Dimethyl-3-oxovaleric acid ethyl ester
    • ethyl pivaloyl acetate
    • MFCD00042886
    • Ethyl 4,4-dimethyl-3-oxo-pentanoate
    • Pivaloylacetic Acid Ethyl Ester
    • 4,4-dimethyl-3-oxo-pentanoic acid ethyl ester
    • Ethylpivaloylacetate
    • UNII-RHZ3L061FH
    • SCHEMBL66328
    • Valeric acid, 4,4-dimethyl-3-oxo-, ethyl ester
    • pivaloyl acetic acid ethyl ester
    • VUYNTIDSHCJIKF-UHFFFAOYSA-
    • ethyl4,4-dimethyl-3-oxopentanoate
    • STL185692
    • AKOS000120574
    • EBC-618116
    • HY-W076971
    • Ethyl pivaloylacetate, >=97.0% (GC)
    • AC-10067
    • DA-09360
    • MS-20229
    • SY007232
    • CS-0131139
    • D1891
    • NS00025606
    • ST50825011
    • 4,4-Dimethyl-3-oxopentanoic acid ethyl ester
    • EN300-21058
    • F216702
    • InChI=1/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3
    • 17094-34-7

  • Applications

    Ethyl pivaloylacetate is a versatile beta-dicarbonyl ester commonly used as an intermediate in organic synthesis, serving as a building block for downstream functionalization and routes to aldehydes, ketones, and heterocycles. In fragrance chemistry, it may act as a precursor for aroma compounds or as a processing intermediate in the synthesis of perfumery ingredients. In pharmaceutical workflows, it is used as an intermediate in the preparation of more complex molecules. In coatings, inks, and adhesives formulations, it can function as a reactive ester that participates in resin formation or curing systems. Subject to local regulations and formulation limits, the exact eligibility and safety considerations depend on the specific use case. (Chemical name: Ethyl pivaloylacetate; CAS number: 17094-34-7.)

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 642.59
    methanol 776.91
    isopropanol 659.04
    water 10.24
    ethyl acetate 256.4
    n-propanol 452.71
    acetone 382.08
    n-butanol 442.45
    acetonitrile 269.75
    DMF 793.49
    toluene 225.99
    isobutanol 331.01
    1,4-dioxane 791.69
    methyl acetate 329.05
    THF 832.46
    2-butanone 300.45
    n-pentanol 248.32
    sec-butanol 448.77
    n-hexane 45.83
    ethylene glycol 170.06
    NMP 542.06
    cyclohexane 86.26
    DMSO 416.94
    n-butyl acetate 172.1
    n-octanol 170.73
    chloroform 945.68
    n-propyl acetate 127.4
    acetic acid 413.63
    dichloromethane 511.49
    cyclohexanone 392.66
    propylene glycol 266.33
    isopropyl acetate 178.89
    DMAc 761.89
    2-ethoxyethanol 341.55
    isopentanol 352.29
    n-heptane 25.23
    ethyl formate 237.66
    1,2-dichloroethane 304.45
    n-hexanol 308.49
    2-methoxyethanol 708.05
    isobutyl acetate 92.44
    tetrachloromethane 170.25
    n-pentyl acetate 112.37
    transcutol 626.81
    n-heptanol 134.41
    ethylbenzene 141.36
    MIBK 165.89
    2-propoxyethanol 429.68
    tert-butanol 756.52
    MTBE 375.43
    2-butoxyethanol 226.13
    propionic acid 299.49
    o-xylene 157.31
    formic acid 256.95
    diethyl ether 266.59
    m-xylene 155.43
    p-xylene 190.49
    chlorobenzene 231.2
    dimethyl carbonate 122.06
    n-octane 14.37
    formamide 280.65
    cyclopentanone 391.89
    2-pentanone 216.57
    anisole 259.98
    cyclopentyl methyl ether 276.48
    gamma-butyrolactone 430.59
    1-methoxy-2-propanol 512.05
    pyridine 449.47
    3-pentanone 159.47
    furfural 451.91
    n-dodecane 14.17
    diethylene glycol 372.65
    diisopropyl ether 85.75
    tert-amyl alcohol 538.91
    acetylacetone 257.11
    n-hexadecane 15.87
    acetophenone 207.49
    methyl propionate 218.37
    isopentyl acetate 170.61
    trichloroethylene 597.9
    n-nonanol 145.1
    cyclohexanol 390.21
    benzyl alcohol 218.71
    2-ethylhexanol 156.34
    isooctanol 105.0
    dipropyl ether 113.86
    1,2-dichlorobenzene 210.73
    ethyl lactate 109.41
    propylene carbonate 295.44
    n-methylformamide 366.48
    2-pentanol 286.54
    n-pentane 49.51
    1-propoxy-2-propanol 277.99
    1-methoxy-2-propyl acetate 213.58
    2-(2-methoxypropoxy) propanol 227.09
    mesitylene 98.08
    ε-caprolactone 368.46
    p-cymene 76.17
    epichlorohydrin 485.39
    1,1,1-trichloroethane 437.11
    2-aminoethanol 312.92
    morpholine-4-carbaldehyde 690.04
    sulfolane 395.57
    2,2,4-trimethylpentane 27.59
    2-methyltetrahydrofuran 518.65
    n-hexyl acetate 205.27
    isooctane 19.65
    2-(2-butoxyethoxy)ethanol 290.75
    sec-butyl acetate 109.86
    tert-butyl acetate 212.95
    decalin 44.94
    glycerin 306.93
    diglyme 474.18
    acrylic acid 246.89
    isopropyl myristate 81.33
    n-butyric acid 359.62
    acetyl acetate 193.81
    di(2-ethylhexyl) phthalate 95.57
    ethyl propionate 147.64
    nitromethane 489.42
    1,2-diethoxyethane 186.25
    benzonitrile 232.06
    trioctyl phosphate 65.14
    1-bromopropane 223.17
    gamma-valerolactone 621.93
    n-decanol 104.31
    triethyl phosphate 84.59
    4-methyl-2-pentanol 165.26
    propionitrile 253.54
    vinylene carbonate 274.03
    1,1,2-trichlorotrifluoroethane 473.03
    DMS 166.14
    cumene 94.65
    2-octanol 102.54
    2-hexanone 150.59
    octyl acetate 109.94
    limonene 102.66
    1,2-dimethoxyethane 591.07
    ethyl orthosilicate 86.7
    tributyl phosphate 79.59
    diacetone alcohol 304.59
    N,N-dimethylaniline 195.89
    acrylonitrile 268.15
    aniline 268.77
    1,3-propanediol 461.57
    bromobenzene 225.53
    dibromomethane 375.52
    1,1,2,2-tetrachloroethane 661.12
    2-methyl-cyclohexyl acetate 135.16
    tetrabutyl urea 108.72
    diisobutyl methanol 90.04
    2-phenylethanol 222.29
    styrene 157.47
    dioctyl adipate 112.87
    dimethyl sulfate 173.22
    ethyl butyrate 127.09
    methyl lactate 163.33
    butyl lactate 123.78
    diethyl carbonate 109.2
    propanediol butyl ether 247.69
    triethyl orthoformate 109.91
    p-tert-butyltoluene 79.85
    methyl 4-tert-butylbenzoate 181.5
    morpholine 931.21
    tert-butylamine 482.5
    n-dodecanol 75.32
    dimethoxymethane 378.11
    ethylene carbonate 240.7
    cyrene 215.21
    2-ethoxyethyl acetate 161.4
    2-ethylhexyl acetate 137.44
    1,2,4-trichlorobenzene 273.59
    4-methylpyridine 492.88
    dibutyl ether 113.63
    2,6-dimethyl-4-heptanol 90.04
    DEF 305.27
    dimethyl isosorbide 338.44
    tetrachloroethylene 396.89
    eugenol 192.5
    triacetin 180.08
    span 80 212.45
    1,4-butanediol 159.31
    1,1-dichloroethane 401.7
    2-methyl-1-pentanol 217.17
    methyl formate 258.3
    2-methyl-1-butanol 301.6
    n-decane 23.9
    butyronitrile 274.84
    3,7-dimethyl-1-octanol 157.72
    1-chlorooctane 84.71
    1-chlorotetradecane 36.62
    n-nonane 22.62
    undecane 17.85
    tert-butylcyclohexane 42.02
    cyclooctane 26.53
    cyclopentanol 373.65
    tetrahydropyran 565.08
    tert-amyl methyl ether 265.86
    2,5,8-trioxanonane 339.93
    1-hexene 125.29
    2-isopropoxyethanol 222.0
    2,2,2-trifluoroethanol 198.21
    methyl butyrate 191.01

    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