Butanoic acid, 3-oxo-, 2-ethylhexyl ester

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  • Identifiers

    CAS number
    6079-97-6

    Molecular formula
    C12H22O3

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 89.16%
    Herbal 53.69%
    Oily 39.75%
    Floral 37.76%
    Winey 36.86%
    Sweet 34.92%
    Fatty 34.7%
    Waxy 28.26%
    Fresh 26.1%
    Jasmin 24.97%

     

    Flavor
    Fruity 71.35%
    Green 55.24%
    Tropical 43.12%
    Herbal 38.56%
    Sweet 35.87%
    Oily 34.73%
    Fruit 32.52%
    Waxy 32.24%
    Pineapple 31.78%
    Berry 30.7%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.07 (weak base)

    Molecular weight
    214.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    259°C

    Flash point

    • 109.4 ˚C est.

  • Synonyms

    • Butanoic acid, 3-oxo-, 2-ethylhexyl ester
    • RefChem:571477
    • 2-ethylhexyl 3-oxobutanoate
    • 2-Ethylhexyl acetoacetate
    • 6079-97-6
    • Acetoacetic acid, 2-ethylhexyl ester
    • EINECS 228-018-6
    • AI3-04690
    • SCHEMBL650083
    • QAUIAXORENGBSN-UHFFFAOYSA-N
    • DTXSID701310770
    • NSC53798
    • NSC 53798
    • NSC-53798
    • SBB060042
    • AKOS024390796
    • DA-04456
    • NS00044279
    • ST51046297
    • 6079-97-6

  • Applications

    Butanoic acid, 3-oxo-, 2-ethylhexyl ester (CAS 6079-97-6) is a beta-keto ester used as an intermediate and solvent in industrial formulations. In the fragrance and cosmetics sector it may function as a fragrance ingredient and fixative, helping to modulate volatility and longevity. In cosmetics and personal care it is often employed as a solvent or solvent-carrying component for formulation systems. In coatings and inks it can serve as a solvent and processing aid. In polymer and plastic formulations it is used as an intermediate or plasticizer for resin systems. Additionally, it may be used in industrial cleaning formulations where moderate polarity is advantageous.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2446.35
    methanol 2647.83
    isopropanol 2265.13
    water 0.45
    ethyl acetate 1436.83
    n-propanol 1624.01
    acetone 3499.77
    n-butanol 1501.42
    acetonitrile 1398.64
    DMF 3038.22
    toluene 452.22
    isobutanol 1400.51
    1,4-dioxane 2031.7
    methyl acetate 1205.91
    THF 3730.19
    2-butanone 1865.72
    n-pentanol 972.4
    sec-butanol 1528.24
    n-hexane 127.45
    ethylene glycol 346.49
    NMP 2275.33
    cyclohexane 187.14
    DMSO 3624.58
    n-butyl acetate 863.77
    n-octanol 320.57
    chloroform 3260.37
    n-propyl acetate 751.59
    acetic acid 1930.05
    dichloromethane 2464.99
    cyclohexanone 2967.31
    propylene glycol 800.94
    isopropyl acetate 991.73
    DMAc 2052.23
    2-ethoxyethanol 1019.7
    isopentanol 1395.38
    n-heptane 33.26
    ethyl formate 792.13
    1,2-dichloroethane 1851.7
    n-hexanol 893.64
    2-methoxyethanol 2031.34
    isobutyl acetate 522.24
    tetrachloromethane 353.6
    n-pentyl acetate 450.55
    transcutol 3294.82
    n-heptanol 270.37
    ethylbenzene 285.6
    MIBK 978.25
    2-propoxyethanol 1215.13
    tert-butanol 2596.87
    MTBE 1556.09
    2-butoxyethanol 543.87
    propionic acid 1268.44
    o-xylene 321.48
    formic acid 441.24
    diethyl ether 1155.35
    m-xylene 381.78
    p-xylene 387.01
    chlorobenzene 813.19
    dimethyl carbonate 322.29
    n-octane 16.63
    formamide 582.37
    cyclopentanone 2820.4
    2-pentanone 1606.13
    anisole 625.15
    cyclopentyl methyl ether 1403.15
    gamma-butyrolactone 2658.49
    1-methoxy-2-propanol 1732.83
    pyridine 1397.8
    3-pentanone 918.32
    furfural 1741.9
    n-dodecane 16.17
    diethylene glycol 846.09
    diisopropyl ether 324.44
    tert-amyl alcohol 1737.63
    acetylacetone 1581.36
    n-hexadecane 19.71
    acetophenone 606.91
    methyl propionate 961.85
    isopentyl acetate 824.29
    trichloroethylene 3234.13
    n-nonanol 265.0
    cyclohexanol 1524.08
    benzyl alcohol 607.45
    2-ethylhexanol 416.86
    isooctanol 240.22
    dipropyl ether 361.77
    1,2-dichlorobenzene 703.53
    ethyl lactate 353.3
    propylene carbonate 1267.95
    n-methylformamide 1145.11
    2-pentanol 1003.63
    n-pentane 73.58
    1-propoxy-2-propanol 881.65
    1-methoxy-2-propyl acetate 842.37
    2-(2-methoxypropoxy) propanol 655.7
    mesitylene 250.77
    ε-caprolactone 1882.4
    p-cymene 153.97
    epichlorohydrin 2812.03
    1,1,1-trichloroethane 1963.03
    2-aminoethanol 794.32
    morpholine-4-carbaldehyde 1760.0
    sulfolane 3002.66
    2,2,4-trimethylpentane 55.45
    2-methyltetrahydrofuran 2444.59
    n-hexyl acetate 764.11
    isooctane 45.81
    2-(2-butoxyethoxy)ethanol 894.81
    sec-butyl acetate 559.15
    tert-butyl acetate 1079.3
    decalin 94.02
    glycerin 766.6
    diglyme 1547.5
    acrylic acid 908.12
    isopropyl myristate 255.58
    n-butyric acid 1937.84
    acetyl acetate 777.88
    di(2-ethylhexyl) phthalate 273.12
    ethyl propionate 610.97
    nitromethane 2426.26
    1,2-diethoxyethane 805.37
    benzonitrile 768.77
    trioctyl phosphate 188.9
    1-bromopropane 1027.76
    gamma-valerolactone 2908.64
    n-decanol 186.31
    triethyl phosphate 219.83
    4-methyl-2-pentanol 523.29
    propionitrile 1005.64
    vinylene carbonate 1019.08
    1,1,2-trichlorotrifluoroethane 1751.6
    DMS 552.17
    cumene 203.88
    2-octanol 210.46
    2-hexanone 995.23
    octyl acetate 329.25
    limonene 273.28
    1,2-dimethoxyethane 1801.63
    ethyl orthosilicate 214.55
    tributyl phosphate 259.17
    diacetone alcohol 1336.69
    N,N-dimethylaniline 406.4
    acrylonitrile 1099.93
    aniline 779.35
    1,3-propanediol 1247.69
    bromobenzene 852.37
    dibromomethane 1758.46
    1,1,2,2-tetrachloroethane 3055.8
    2-methyl-cyclohexyl acetate 452.22
    tetrabutyl urea 327.37
    diisobutyl methanol 229.22
    2-phenylethanol 552.24
    styrene 355.24
    dioctyl adipate 407.66
    dimethyl sulfate 620.18
    ethyl butyrate 477.69
    methyl lactate 565.68
    butyl lactate 463.74
    diethyl carbonate 304.28
    propanediol butyl ether 737.33
    triethyl orthoformate 314.57
    p-tert-butyltoluene 155.23
    methyl 4-tert-butylbenzoate 505.09
    morpholine 2965.66
    tert-butylamine 1276.96
    n-dodecanol 137.65
    dimethoxymethane 1146.86
    ethylene carbonate 912.11
    cyrene 599.13
    2-ethoxyethyl acetate 635.6
    2-ethylhexyl acetate 569.28
    1,2,4-trichlorobenzene 893.56
    4-methylpyridine 1554.01
    dibutyl ether 409.38
    2,6-dimethyl-4-heptanol 229.22
    DEF 1421.04
    dimethyl isosorbide 997.89
    tetrachloroethylene 1640.77
    eugenol 505.08
    triacetin 680.04
    span 80 610.98
    1,4-butanediol 446.54
    1,1-dichloroethane 2230.56
    2-methyl-1-pentanol 838.52
    methyl formate 786.47
    2-methyl-1-butanol 1148.56
    n-decane 29.28
    butyronitrile 1265.09
    3,7-dimethyl-1-octanol 383.26
    1-chlorooctane 201.58
    1-chlorotetradecane 70.56
    n-nonane 28.28
    undecane 21.0
    tert-butylcyclohexane 88.01
    cyclooctane 40.38
    cyclopentanol 1678.16
    tetrahydropyran 2614.42
    tert-amyl methyl ether 876.17
    2,5,8-trioxanonane 973.34
    1-hexene 540.54
    2-isopropoxyethanol 744.69
    2,2,2-trifluoroethanol 468.78
    methyl butyrate 965.32

    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