Ethyl 4,4-diethoxypentanoate

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  • Identifiers

    CAS number
    92557-39-6

    Molecular formula
    C11H22O4

    SMILES
    CCOC(=O)CCC(C)(OCC)OCC

  • Odor profile

    Fragrance
    Fruity 90.06%
    Fresh 37.81%
    Apple 34.52%
    Ethereal 32.75%
    Winey 29.53%
    Sweet 25.23%
    Tropical 21.47%
    Oily 20.93%
    Buttery 20.38%
    Grape 19.83%

     

    Flavor
    Fruity 80.94%
    Sweet 61.83%
    Green 60.0%
    Fruit 53.73%
    Pineapple 48.82%
    Apple 39.11%
    Tropical 36.06%
    Ether 33.23%
    Bitter 33.15%
    Pear 32.59%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    8.2 (weak base)

    Molecular weight
    218.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    231°C

    Flash point

    • 92.36 ˚C est.

  • Synonyms

    • ethyl 4,4-diethoxypentanoate
    • 92557-39-6
    • DTXSID90335136
    • Levulinic acid, ethyl ester, diethyl acetal
    • SCHEMBL6650053
    • DTXCID40286225
    • JWMRPSYVFUZQCJ-UHFFFAOYSA-N

  • Applications

    Ethyl 4,4-diethoxypentanoate (CAS 92557-39-6) is primarily employed as an organic synthesis intermediate and building block for ester- and fragrance-related compounds; it can function as a solvent or co-solvent in industrial formulations, including coatings, inks, and adhesives; it may act as a plasticizer or processing aid in polymer formulations to improve flexibility and compatibility; it is also used as a processing solvent or ingredient in certain cleaning formulations; and, as a versatile ester, it can be employed as a precursor for the synthesis of specialty esters used in fragrance development and related chemical sectors.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 830.28
    methanol 1293.54
    isopropanol 616.58
    water 12.46
    ethyl acetate 1803.07
    n-propanol 697.74
    acetone 2222.43
    n-butanol 594.04
    acetonitrile 2068.64
    DMF 4088.47
    toluene 1161.58
    isobutanol 590.77
    1,4-dioxane 1804.46
    methyl acetate 1907.21
    THF 2225.09
    2-butanone 1892.23
    n-pentanol 432.02
    sec-butanol 707.57
    n-hexane 224.12
    ethylene glycol 252.02
    NMP 5116.02
    cyclohexane 327.75
    DMSO 4120.61
    n-butyl acetate 942.26
    n-octanol 222.99
    chloroform 5334.27
    n-propyl acetate 947.72
    acetic acid 2693.19
    dichloromethane 5795.81
    cyclohexanone 2850.49
    propylene glycol 261.44
    isopropyl acetate 1056.29
    DMAc 5238.22
    2-ethoxyethanol 1045.33
    isopentanol 556.45
    n-heptane 71.14
    ethyl formate 1160.11
    1,2-dichloroethane 3342.62
    n-hexanol 334.03
    2-methoxyethanol 1535.44
    isobutyl acetate 566.24
    tetrachloromethane 923.73
    n-pentyl acetate 542.31
    transcutol 2191.65
    n-heptanol 151.72
    ethylbenzene 640.4
    MIBK 671.37
    2-propoxyethanol 827.86
    tert-butanol 798.77
    MTBE 1322.38
    2-butoxyethanol 419.43
    propionic acid 1490.83
    o-xylene 851.06
    formic acid 1287.02
    diethyl ether 1201.29
    m-xylene 674.36
    p-xylene 937.04
    chlorobenzene 1845.37
    dimethyl carbonate 913.22
    n-octane 30.71
    formamide 2027.23
    cyclopentanone 2852.32
    2-pentanone 1295.92
    anisole 1355.6
    cyclopentyl methyl ether 1570.31
    gamma-butyrolactone 3674.09
    1-methoxy-2-propanol 991.01
    pyridine 2479.39
    3-pentanone 1459.89
    furfural 3778.54
    n-dodecane 26.7
    diethylene glycol 576.29
    diisopropyl ether 374.06
    tert-amyl alcohol 987.13
    acetylacetone 1920.92
    n-hexadecane 31.47
    acetophenone 1526.28
    methyl propionate 1560.09
    isopentyl acetate 856.94
    trichloroethylene 6096.78
    n-nonanol 204.59
    cyclohexanol 929.68
    benzyl alcohol 894.8
    2-ethylhexanol 288.72
    isooctanol 146.06
    dipropyl ether 422.37
    1,2-dichlorobenzene 1877.44
    ethyl lactate 456.51
    propylene carbonate 1972.14
    n-methylformamide 2130.28
    2-pentanol 430.68
    n-pentane 148.45
    1-propoxy-2-propanol 531.35
    1-methoxy-2-propyl acetate 979.15
    2-(2-methoxypropoxy) propanol 631.79
    mesitylene 376.78
    ε-caprolactone 2772.13
    p-cymene 285.06
    epichlorohydrin 3607.89
    1,1,1-trichloroethane 3018.37
    2-aminoethanol 486.37
    morpholine-4-carbaldehyde 3639.66
    sulfolane 4539.28
    2,2,4-trimethylpentane 121.34
    2-methyltetrahydrofuran 2159.49
    n-hexyl acetate 818.99
    isooctane 50.29
    2-(2-butoxyethoxy)ethanol 651.69
    sec-butyl acetate 717.72
    tert-butyl acetate 1035.89
    decalin 209.84
    glycerin 513.79
    diglyme 1614.01
    acrylic acid 1476.24
    isopropyl myristate 288.31
    n-butyric acid 1530.58
    acetyl acetate 1611.12
    di(2-ethylhexyl) phthalate 325.36
    ethyl propionate 1080.15
    nitromethane 5565.99
    1,2-diethoxyethane 876.67
    benzonitrile 1481.89
    trioctyl phosphate 194.98
    1-bromopropane 1569.78
    gamma-valerolactone 4053.89
    n-decanol 139.04
    triethyl phosphate 512.85
    4-methyl-2-pentanol 244.0
    propionitrile 1306.22
    vinylene carbonate 2181.24
    1,1,2-trichlorotrifluoroethane 2799.42
    DMS 1170.7
    cumene 427.09
    2-octanol 136.06
    2-hexanone 860.57
    octyl acetate 369.41
    limonene 442.23
    1,2-dimethoxyethane 2059.09
    ethyl orthosilicate 449.27
    tributyl phosphate 348.4
    diacetone alcohol 802.04
    N,N-dimethylaniline 995.98
    acrylonitrile 1813.37
    aniline 1277.08
    1,3-propanediol 612.63
    bromobenzene 2099.39
    dibromomethane 3477.18
    1,1,2,2-tetrachloroethane 4812.18
    2-methyl-cyclohexyl acetate 655.37
    tetrabutyl urea 451.2
    diisobutyl methanol 159.28
    2-phenylethanol 558.01
    styrene 891.97
    dioctyl adipate 554.08
    dimethyl sulfate 2017.73
    ethyl butyrate 750.3
    methyl lactate 668.21
    butyl lactate 439.97
    diethyl carbonate 652.28
    propanediol butyl ether 385.59
    triethyl orthoformate 552.59
    p-tert-butyltoluene 257.36
    methyl 4-tert-butylbenzoate 765.24
    morpholine 2259.93
    tert-butylamine 609.95
    n-dodecanol 102.68
    dimethoxymethane 1554.48
    ethylene carbonate 1686.62
    cyrene 776.04
    2-ethoxyethyl acetate 826.51
    2-ethylhexyl acetate 790.16
    1,2,4-trichlorobenzene 2271.09
    4-methylpyridine 3085.09
    dibutyl ether 431.12
    2,6-dimethyl-4-heptanol 159.28
    DEF 2398.98
    dimethyl isosorbide 1212.54
    tetrachloroethylene 3019.18
    eugenol 603.31
    triacetin 1150.14
    span 80 479.03
    1,4-butanediol 280.57
    1,1-dichloroethane 2794.16
    2-methyl-1-pentanol 497.39
    methyl formate 1584.21
    2-methyl-1-butanol 681.88
    n-decane 48.23
    butyronitrile 1099.46
    3,7-dimethyl-1-octanol 286.75
    1-chlorooctane 228.44
    1-chlorotetradecane 85.75
    n-nonane 47.54
    undecane 33.72
    tert-butylcyclohexane 155.37
    cyclooctane 101.42
    cyclopentanol 897.0
    tetrahydropyran 1712.0
    tert-amyl methyl ether 1198.61
    2,5,8-trioxanonane 1058.63
    1-hexene 512.4
    2-isopropoxyethanol 640.97
    2,2,2-trifluoroethanol 1235.15
    methyl butyrate 1418.37

    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