Isobutyl acetoacetate

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  • Identifiers

    CAS number
    7779-75-1

    Molecular formula
    C8H14O3

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 96.4%
    Sweet 67.12%
    Apple 57.29%
    Caramellic 57.0%
    Winey 55.78%
    Ethereal 45.21%
    Pineapple 41.89%
    Green 39.48%
    Fermented 38.92%
    Rummy 37.53%

     

    Flavor
    Fruity 77.54%
    Sweet 57.3%
    Tropical 40.95%
    Green 39.71%
    Apple 36.81%
    Pineapple 35.13%
    Berry 31.29%
    Banana 30.84%
    Sharp 30.07%
    Fruit 30.0%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.49 (weak base)

    Molecular weight
    158.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 196.00 °C. @ 760.00 mm Hg

    Flash point

    • 69.86 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in alcohol and oil

  • Synonyms

    • Isobutyl acetoacetate
    • 7779-75-1
    • Isobutyl 3-oxobutanoate
    • 2-Methylpropyl 3-oxobutanoate
    • Butanoic acid, 3-oxo-, 2-methylpropyl ester
    • Acetoacetic acid, isobutyl ester
    • Isobutyl 3-ketobutyrate
    • Isobutyl 3-ketobutanoate
    • 2-Methyl-1-propyl acetoacetate
    • Acetoacetic Acid Isobutyl Ester
    • FEMA No. 2177
    • UNII-5HI9DAL68Z
    • 5HI9DAL68Z
    • EINECS 231-937-5
    • MFCD00059349
    • AI3-36524
    • DTXSID3064805
    • ZYXNLVMBIHVDRH-UHFFFAOYSA-
    • ISOBUTYL ACETOACETATE [FHFI]
    • ACIB
    • Isobutyl3-oxobutanoate
    • 2-Methylpropyl-3-oxobutanoate; Isobutyl-3-oxobutanoate; Isobutyl Ester Acetoacetic Acid
    • i-Butyl acetoacetate
    • Isobutyl 3-oxobutanoate #
    • SCHEMBL472554
    • DTXCID0048004
    • FEMA 2177
    • CHEBI:173674
    • AKOS000121000
    • Isobutyl acetoacetate, >=98.0% (GC)
    • SY052364
    • Butanoic acid,3-oxo-,2-methylpropyl ester
    • A0814
    • NS00022791
    • EN300-20772
    • D88331
    • Isobutyl acetoacetate, Lonza quality, >=97.0% (GC)
    • Q27262211
    • Isobutyl acetoacetate, produced by Wacker Chemie AG, Burghausen, Germany, >=96.0% (GC)
    • 231-937-5

  • Applications

    Isobutyl acetoacetate is commonly used as an intermediate in organic synthesis for fragrance and flavor chemistry, acting as a precursor to beta-keto ester derivatives that contribute to fragrance notes in perfumery. It is often evaluated as a chemical building block in pharmaceutical and specialty chemical syntheses, and may function as a solvent or processing aid in cosmetics and personal care formulations. In industrial manufacturing, it can serve as a reactive intermediate in the synthesis of other compounds; in coatings and inks as a processing aid or co-solvent; and in cleaning formulations as a solvent or odor carrier. Its use is typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 909.88
    methanol 1215.67
    isopropanol 785.38
    water 21.45
    ethyl acetate 283.68
    n-propanol 651.62
    acetone 892.43
    n-butanol 587.4
    acetonitrile 364.68
    DMF 1428.47
    toluene 129.5
    isobutanol 519.28
    1,4-dioxane 573.9
    methyl acetate 426.79
    THF 932.53
    2-butanone 551.81
    n-pentanol 351.1
    sec-butanol 620.66
    n-hexane 67.38
    ethylene glycol 398.02
    NMP 1173.27
    cyclohexane 58.24
    DMSO 940.33
    n-butyl acetate 203.61
    n-octanol 199.01
    chloroform 1019.13
    n-propyl acetate 180.58
    acetic acid 1326.39
    dichloromethane 584.34
    cyclohexanone 665.78
    propylene glycol 692.66
    isopropyl acetate 220.25
    DMAc 1383.85
    2-ethoxyethanol 445.75
    isopentanol 505.37
    n-heptane 19.2
    ethyl formate 300.01
    1,2-dichloroethane 392.28
    n-hexanol 359.15
    2-methoxyethanol 964.7
    isobutyl acetate 136.85
    tetrachloromethane 142.98
    n-pentyl acetate 133.69
    transcutol 832.03
    n-heptanol 140.74
    ethylbenzene 109.01
    MIBK 251.83
    2-propoxyethanol 537.68
    tert-butanol 919.53
    MTBE 457.15
    2-butoxyethanol 254.77
    propionic acid 729.32
    o-xylene 120.59
    formic acid 559.37
    diethyl ether 281.1
    m-xylene 116.63
    p-xylene 152.86
    chlorobenzene 209.4
    dimethyl carbonate 165.89
    n-octane 9.96
    formamide 401.89
    cyclopentanone 739.2
    2-pentanone 386.11
    anisole 234.44
    cyclopentyl methyl ether 375.91
    gamma-butyrolactone 749.71
    1-methoxy-2-propanol 745.2
    pyridine 392.32
    3-pentanone 275.51
    furfural 678.05
    n-dodecane 9.99
    diethylene glycol 493.98
    diisopropyl ether 87.56
    tert-amyl alcohol 701.74
    acetylacetone 406.1
    n-hexadecane 10.95
    acetophenone 257.21
    methyl propionate 296.76
    isopentyl acetate 212.73
    trichloroethylene 844.71
    n-nonanol 151.17
    cyclohexanol 523.17
    benzyl alcohol 266.74
    2-ethylhexanol 173.27
    isooctanol 110.44
    dipropyl ether 108.03
    1,2-dichlorobenzene 219.62
    ethyl lactate 175.52
    propylene carbonate 467.64
    n-methylformamide 609.44
    2-pentanol 373.64
    n-pentane 51.66
    1-propoxy-2-propanol 329.01
    1-methoxy-2-propyl acetate 244.84
    2-(2-methoxypropoxy) propanol 311.97
    mesitylene 78.57
    ε-caprolactone 517.58
    p-cymene 65.38
    epichlorohydrin 661.31
    1,1,1-trichloroethane 467.84
    2-aminoethanol 585.2
    morpholine-4-carbaldehyde 876.52
    sulfolane 938.23
    2,2,4-trimethylpentane 36.52
    2-methyltetrahydrofuran 644.19
    n-hexyl acetate 281.2
    isooctane 21.8
    2-(2-butoxyethoxy)ethanol 365.52
    sec-butyl acetate 148.05
    tert-butyl acetate 260.96
    decalin 39.11
    glycerin 767.36
    diglyme 532.95
    acrylic acid 716.73
    isopropyl myristate 89.61
    n-butyric acid 688.13
    acetyl acetate 243.68
    di(2-ethylhexyl) phthalate 128.62
    ethyl propionate 176.43
    nitromethane 998.98
    1,2-diethoxyethane 175.76
    benzonitrile 263.7
    trioctyl phosphate 88.01
    1-bromopropane 266.16
    gamma-valerolactone 854.76
    n-decanol 104.25
    triethyl phosphate 95.54
    4-methyl-2-pentanol 215.01
    propionitrile 301.67
    vinylene carbonate 404.16
    1,1,2-trichlorotrifluoroethane 898.54
    DMS 236.12
    cumene 85.89
    2-octanol 105.48
    2-hexanone 259.18
    octyl acetate 126.18
    limonene 103.41
    1,2-dimethoxyethane 615.23
    ethyl orthosilicate 91.78
    tributyl phosphate 111.51
    diacetone alcohol 459.0
    N,N-dimethylaniline 182.37
    acrylonitrile 376.51
    aniline 266.35
    1,3-propanediol 683.29
    bromobenzene 174.59
    dibromomethane 414.52
    1,1,2,2-tetrachloroethane 840.06
    2-methyl-cyclohexyl acetate 158.81
    tetrabutyl urea 153.38
    diisobutyl methanol 93.87
    2-phenylethanol 233.51
    styrene 128.97
    dioctyl adipate 145.26
    dimethyl sulfate 322.55
    ethyl butyrate 132.38
    methyl lactate 312.11
    butyl lactate 182.34
    diethyl carbonate 105.23
    propanediol butyl ether 415.61
    triethyl orthoformate 110.32
    p-tert-butyltoluene 66.41
    methyl 4-tert-butylbenzoate 220.44
    morpholine 802.1
    tert-butylamine 493.71
    n-dodecanol 75.92
    dimethoxymethane 434.92
    ethylene carbonate 320.44
    cyrene 324.97
    2-ethoxyethyl acetate 176.15
    2-ethylhexyl acetate 160.78
    1,2,4-trichlorobenzene 309.0
    4-methylpyridine 452.22
    dibutyl ether 121.07
    2,6-dimethyl-4-heptanol 93.87
    DEF 484.85
    dimethyl isosorbide 372.83
    tetrachloroethylene 499.42
    eugenol 234.93
    triacetin 272.41
    span 80 279.22
    1,4-butanediol 281.67
    1,1-dichloroethane 516.12
    2-methyl-1-pentanol 320.29
    methyl formate 442.1
    2-methyl-1-butanol 485.24
    n-decane 17.27
    butyronitrile 319.49
    3,7-dimethyl-1-octanol 188.82
    1-chlorooctane 85.12
    1-chlorotetradecane 31.05
    n-nonane 17.02
    undecane 12.57
    tert-butylcyclohexane 41.73
    cyclooctane 18.58
    cyclopentanol 576.61
    tetrahydropyran 540.33
    tert-amyl methyl ether 342.78
    2,5,8-trioxanonane 375.48
    1-hexene 193.7
    2-isopropoxyethanol 299.42
    2,2,2-trifluoroethanol 470.83
    methyl butyrate 264.82

    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