Butan-3-one-2-yl butanoate

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  • Identifiers

    CAS number
    84642-61-5

    Molecular formula
    C8H14O3

    SMILES
    CCCC(=O)OC(C)C(=O)C

  • Odor profile

    Fragrance
    Fruity 95.26%
    Caramellic 62.58%
    Sweet 58.3%
    Buttery 56.8%
    Creamy 45.23%
    Pineapple 41.04%
    Apple 40.56%
    Cheesy 38.68%
    Winey 38.1%
    Berry 37.89%

     

    Flavor
    Fruity 86.39%
    Creamy 55.54%
    Sweet 54.61%
    Butter 48.69%
    Buttery 48.32%
    Cheese 42.85%
    Berry 42.56%
    Fatty 38.86%
    Caramel 36.98%
    Pineapple 34.15%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    8.55 (weak base)

    Molecular weight
    158.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    193°C

    Flash point

    • 68.77 ˚C est.

    Solubility expt.

    • soluble in alcohol, propylene glycol and most fixed oils; insoluble in water

  • Synonyms

    • 1-Methyl-2-oxopropyl butyrate
    • Butan-3-one-2-yl butanoate
    • Acetoyl butyrate
    • 84642-61-5
    • 3-oxobutan-2-yl butanoate
    • 1-Methyl-2-oxopropyl butanoate
    • FEMA No. 3332
    • Acetoin butanoate
    • Butanoic acid, 1-methyl-2-oxopropyl ester
    • SEN8DCI58L
    • EINECS 283-438-7
    • Butan-3-one-2-yl butanoate (natural)
    • UNII-SEN8DCI58L
    • 2-Ketobutan-3-yl butanoate
    • Butanoic acid,1-methyl-2-oxopropyl ester
    • DTXSID601305714
    • BUTAN-3-ONE-2-YL BUTANOATE [FCC]
    • BUTAN-3-ONE-2-YL BUTANOATE [FHFI]
    • 3-(butanoyloxy)-2-butanone
    • SCHEMBL3857221
    • FEMA 3332
    • CHEBI:173671
    • DTXCID201735692
    • LMFA07010711
    • AKOS015951114
    • Butan-3-one-2-yl butanoate, >=98%, FCC
    • NS00060242
    • Butan-3-one-2-yl butanoate, >=98%, FCC, FG
    • Q27289165
    • 283-438-7

  • Applications

    Butan-3-one-2-yl butanoate (CAS 84642-61-5) is a mildly fragrant ester widely employed as a buttery-fruity flavouring ingredient in confectionery, beverages, dairy products and tobacco, while also acting as a trace aroma modifier in perfumes, deodorants and personal-care goods; in pharmaceutical and cosmetic formulations it serves as a semi-polar solvent that enhances active-ingredient solubility and imparts a light emollient feel on skin; synthetically, the molecule functions as a convenient intermediate for building complex carbonyl-ester scaffolds used to manufacture pesticides, surfactants and polymer additives; furthermore, its moderate volatility and inherent biodegradability make it an environmentally friendly choice for solvent-borne inks, coatings and industrial cleaning agents.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2004.23
    methanol 3144.87
    isopropanol 1766.67
    water 25.65
    ethyl acetate 737.45
    n-propanol 1499.48
    acetone 1705.17
    n-butanol 1324.18
    acetonitrile 1797.38
    DMF 2106.61
    toluene 424.98
    isobutanol 1203.48
    1,4-dioxane 1727.87
    methyl acetate 966.33
    THF 1383.84
    2-butanone 1073.34
    n-pentanol 978.76
    sec-butanol 1666.01
    n-hexane 146.73
    ethylene glycol 448.0
    NMP 1642.41
    cyclohexane 190.38
    DMSO 1773.38
    n-butyl acetate 570.81
    n-octanol 380.87
    chloroform 2684.73
    n-propyl acetate 493.4
    acetic acid 2308.53
    dichloromethane 2344.08
    cyclohexanone 1409.29
    propylene glycol 558.82
    isopropyl acetate 455.21
    DMAc 1889.68
    2-ethoxyethanol 1129.39
    isopentanol 1058.59
    n-heptane 44.62
    ethyl formate 849.77
    1,2-dichloroethane 1185.07
    n-hexanol 676.61
    2-methoxyethanol 1784.8
    isobutyl acetate 312.27
    tetrachloromethane 356.37
    n-pentyl acetate 380.54
    transcutol 1720.94
    n-heptanol 289.03
    ethylbenzene 357.43
    MIBK 436.02
    2-propoxyethanol 882.94
    tert-butanol 1936.33
    MTBE 1128.27
    2-butoxyethanol 465.54
    propionic acid 1110.95
    o-xylene 369.8
    formic acid 979.2
    diethyl ether 781.44
    m-xylene 304.42
    p-xylene 557.54
    chlorobenzene 709.1
    dimethyl carbonate 247.59
    n-octane 30.24
    formamide 1087.06
    cyclopentanone 1274.76
    2-pentanone 727.91
    anisole 666.46
    cyclopentyl methyl ether 680.07
    gamma-butyrolactone 1541.69
    1-methoxy-2-propanol 993.31
    pyridine 1250.05
    3-pentanone 545.04
    furfural 1538.21
    n-dodecane 29.38
    diethylene glycol 713.72
    diisopropyl ether 207.56
    tert-amyl alcohol 1684.19
    acetylacetone 809.32
    n-hexadecane 32.37
    acetophenone 669.78
    methyl propionate 556.72
    isopentyl acetate 508.87
    trichloroethylene 2254.42
    n-nonanol 292.57
    cyclohexanol 1157.53
    benzyl alcohol 722.42
    2-ethylhexanol 378.4
    isooctanol 239.75
    dipropyl ether 254.32
    1,2-dichlorobenzene 653.26
    ethyl lactate 270.42
    propylene carbonate 890.11
    n-methylformamide 1249.22
    2-pentanol 823.51
    n-pentane 112.56
    1-propoxy-2-propanol 522.31
    1-methoxy-2-propyl acetate 385.54
    2-(2-methoxypropoxy) propanol 448.55
    mesitylene 194.08
    ε-caprolactone 1212.76
    p-cymene 173.76
    epichlorohydrin 1391.09
    1,1,1-trichloroethane 1156.31
    2-aminoethanol 853.07
    morpholine-4-carbaldehyde 1464.91
    sulfolane 1609.48
    2,2,4-trimethylpentane 83.84
    2-methyltetrahydrofuran 1275.33
    n-hexyl acetate 590.33
    isooctane 42.52
    2-(2-butoxyethoxy)ethanol 595.78
    sec-butyl acetate 342.69
    tert-butyl acetate 483.4
    decalin 106.76
    glycerin 654.59
    diglyme 1051.78
    acrylic acid 982.05
    isopropyl myristate 185.49
    n-butyric acid 1294.54
    acetyl acetate 553.89
    di(2-ethylhexyl) phthalate 213.25
    ethyl propionate 404.33
    nitromethane 2477.23
    1,2-diethoxyethane 555.73
    benzonitrile 918.32
    trioctyl phosphate 148.48
    1-bromopropane 790.72
    gamma-valerolactone 1667.23
    n-decanol 197.63
    triethyl phosphate 197.0
    4-methyl-2-pentanol 383.08
    propionitrile 1064.75
    vinylene carbonate 902.6
    1,1,2-trichlorotrifluoroethane 1157.7
    DMS 402.71
    cumene 246.28
    2-octanol 252.26
    2-hexanone 605.74
    octyl acetate 262.47
    limonene 252.8
    1,2-dimethoxyethane 1746.26
    ethyl orthosilicate 187.38
    tributyl phosphate 207.64
    diacetone alcohol 579.83
    N,N-dimethylaniline 477.9
    acrylonitrile 1277.82
    aniline 689.22
    1,3-propanediol 1168.3
    bromobenzene 704.52
    dibromomethane 1512.52
    1,1,2,2-tetrachloroethane 1926.93
    2-methyl-cyclohexyl acetate 320.2
    tetrabutyl urea 258.64
    diisobutyl methanol 186.4
    2-phenylethanol 475.64
    styrene 470.3
    dioctyl adipate 288.27
    dimethyl sulfate 456.5
    ethyl butyrate 356.67
    methyl lactate 339.5
    butyl lactate 316.17
    diethyl carbonate 278.55
    propanediol butyl ether 520.12
    triethyl orthoformate 247.1
    p-tert-butyltoluene 157.51
    methyl 4-tert-butylbenzoate 392.07
    morpholine 1877.81
    tert-butylamine 1204.91
    n-dodecanol 144.61
    dimethoxymethane 766.0
    ethylene carbonate 747.45
    cyrene 454.83
    2-ethoxyethyl acetate 438.77
    2-ethylhexyl acetate 384.66
    1,2,4-trichlorobenzene 759.3
    4-methylpyridine 1506.07
    dibutyl ether 349.28
    2,6-dimethyl-4-heptanol 186.4
    DEF 1067.36
    dimethyl isosorbide 603.71
    tetrachloroethylene 1255.08
    eugenol 440.89
    triacetin 470.88
    span 80 395.03
    1,4-butanediol 558.54
    1,1-dichloroethane 1402.6
    2-methyl-1-pentanol 905.31
    methyl formate 941.98
    2-methyl-1-butanol 1137.81
    n-decane 48.98
    butyronitrile 1116.11
    3,7-dimethyl-1-octanol 349.89
    1-chlorooctane 206.95
    1-chlorotetradecane 79.87
    n-nonane 49.38
    undecane 36.08
    tert-butylcyclohexane 95.47
    cyclooctane 45.04
    cyclopentanol 1110.96
    tetrahydropyran 1401.73
    tert-amyl methyl ether 792.96
    2,5,8-trioxanonane 692.35
    1-hexene 528.0
    2-isopropoxyethanol 689.43
    2,2,2-trifluoroethanol 622.94
    methyl butyrate 703.34

    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