Diethyl allylisobutylmalonate

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  • Identifiers

    CAS number
    59726-40-8

    Molecular formula
    C14H24O4

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 85.45%
    Herbal 53.39%
    Apple 47.31%
    Winey 38.57%
    Floral 33.22%
    Pineapple 29.46%
    Woody 28.94%
    Green 28.69%
    Sweet 28.27%
    Oily 26.67%

     

    Flavor
    Fruity 54.25%
    Bitter 41.23%
    Mild 24.15%
    Berry 22.08%
    Tropical 21.86%
    Apple 21.53%
    Wine 20.82%
    Light 20.17%
    Waxy 20.0%
    Broom 19.89%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    6.51 (neutral)

    Molecular weight
    256.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    255°C

    Flash point

    • 119.62 ˚C est.

  • Synonyms

    • Diethyl allylisobutylmalonate
    • M2VK57RD4N
    • EINECS 261-886-4
    • DTXSID40208447
    • MALONIC ACID, ALLYLISOBUTYL-, DIETHYL ESTER
    • 1,3-DIETHYL 2-(2-METHYLPROPYL)-2-(2-PROPEN-1-YL)PROPANEDIOATE
    • PROPANEDIOIC ACID, 2-(2-METHYLPROPYL)-2-(2-PROPEN-1-YL)-, 1,3-DIETHYL ESTER
    • RefChem:133398
    • DTXCID60130938
    • 261-886-4
    • 59726-40-8
    • diethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate
    • Diethyl 2-allyl-2-isobutylmalonate
    • 2-Allyl-2-isobutylmalonic acid diethyl ester
    • Butalbital Impurity 6
    • UNII-M2VK57RD4N
    • SCHEMBL28248185
    • QCQKKJOWCKVCLE-UHFFFAOYSA-N
    • DB-319156
    • NS00034225
    • Diethyl (2-methylpropyl)(prop-2-en-1-yl)propanedioate
    • 59726-40-8

  • Applications

    Diethyl allylisobutylmalonate (CAS 59726-40-8) is a versatile diester of malonic acid bearing an allyl group and an isobutyl substituent. In practice it is primarily used as an organic synthesis intermediate and building block for pharmaceutical and agrochemical lead compounds; it is commonly evaluated for Knoevenagel condensations to access substituted alkene malonates; it serves as a precursor to heterocyclic structures in medicinal chemistry; it can function as a functional monomer or reactive component in polymer chemistry, enabling copolymerization or post-polymerization modification for coatings and adhesives; the allyl functionality enables crosslinking approaches in resins; and it is used in process development and scale-up as a versatile malonate ester.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1041.52
    methanol 1121.81
    isopropanol 1138.62
    water 1.0
    ethyl acetate 785.75
    n-propanol 1112.37
    acetone 1206.82
    n-butanol 1181.42
    acetonitrile 629.17
    DMF 2039.85
    toluene 1168.47
    isobutanol 1045.52
    1,4-dioxane 1616.11
    methyl acetate 817.24
    THF 3091.49
    2-butanone 1283.18
    n-pentanol 875.28
    sec-butanol 1292.0
    n-hexane 221.12
    ethylene glycol 181.58
    NMP 2351.38
    cyclohexane 640.85
    DMSO 992.74
    n-butyl acetate 690.15
    n-octanol 348.64
    chloroform 3162.9
    n-propyl acetate 490.69
    acetic acid 878.15
    dichloromethane 2411.55
    cyclohexanone 2467.29
    propylene glycol 332.04
    isopropyl acetate 588.43
    DMAc 1805.57
    2-ethoxyethanol 666.56
    isopentanol 1047.79
    n-heptane 104.81
    ethyl formate 685.33
    1,2-dichloroethane 1798.93
    n-hexanol 941.93
    2-methoxyethanol 1039.96
    isobutyl acetate 376.84
    tetrachloromethane 561.69
    n-pentyl acetate 519.11
    transcutol 653.63
    n-heptanol 373.52
    ethylbenzene 555.88
    MIBK 681.19
    2-propoxyethanol 896.69
    tert-butanol 1169.15
    MTBE 1011.97
    2-butoxyethanol 498.77
    propionic acid 755.08
    o-xylene 673.36
    formic acid 265.73
    diethyl ether 860.8
    m-xylene 651.59
    p-xylene 736.54
    chlorobenzene 1385.42
    dimethyl carbonate 379.02
    n-octane 57.49
    formamide 326.43
    cyclopentanone 2409.4
    2-pentanone 1040.41
    anisole 673.35
    cyclopentyl methyl ether 1411.04
    gamma-butyrolactone 2018.57
    1-methoxy-2-propanol 863.05
    pyridine 2041.03
    3-pentanone 857.11
    furfural 1582.75
    n-dodecane 42.4
    diethylene glycol 522.73
    diisopropyl ether 302.47
    tert-amyl alcohol 1235.68
    acetylacetone 855.08
    n-hexadecane 48.65
    acetophenone 693.19
    methyl propionate 770.27
    isopentyl acetate 641.18
    trichloroethylene 3221.41
    n-nonanol 307.46
    cyclohexanol 1819.37
    benzyl alcohol 739.32
    2-ethylhexanol 489.4
    isooctanol 299.44
    dipropyl ether 354.3
    1,2-dichlorobenzene 1004.95
    ethyl lactate 290.83
    propylene carbonate 1283.31
    n-methylformamide 804.35
    2-pentanol 890.8
    n-pentane 249.78
    1-propoxy-2-propanol 571.65
    1-methoxy-2-propyl acetate 549.78
    2-(2-methoxypropoxy) propanol 364.98
    mesitylene 393.51
    ε-caprolactone 1830.32
    p-cymene 282.69
    epichlorohydrin 2366.3
    1,1,1-trichloroethane 1871.36
    2-aminoethanol 419.75
    morpholine-4-carbaldehyde 1484.14
    sulfolane 2096.37
    2,2,4-trimethylpentane 137.52
    2-methyltetrahydrofuran 2252.93
    n-hexyl acetate 701.97
    isooctane 86.54
    2-(2-butoxyethoxy)ethanol 459.75
    sec-butyl acetate 400.07
    tert-butyl acetate 589.61
    decalin 229.98
    glycerin 336.59
    diglyme 785.78
    acrylic acid 609.57
    isopropyl myristate 235.92
    n-butyric acid 1118.43
    acetyl acetate 479.85
    di(2-ethylhexyl) phthalate 283.07
    ethyl propionate 499.27
    nitromethane 1008.21
    1,2-diethoxyethane 398.62
    benzonitrile 931.74
    trioctyl phosphate 212.16
    1-bromopropane 1346.18
    gamma-valerolactone 2244.98
    n-decanol 222.16
    triethyl phosphate 240.22
    4-methyl-2-pentanol 460.89
    propionitrile 792.92
    vinylene carbonate 1081.46
    1,1,2-trichlorotrifluoroethane 1193.41
    DMS 444.74
    cumene 339.65
    2-octanol 301.66
    2-hexanone 704.53
    octyl acetate 328.72
    limonene 443.05
    1,2-dimethoxyethane 1127.25
    ethyl orthosilicate 239.84
    tributyl phosphate 223.38
    diacetone alcohol 688.81
    N,N-dimethylaniline 529.05
    acrylonitrile 802.58
    aniline 996.34
    1,3-propanediol 671.87
    bromobenzene 1487.81
    dibromomethane 1818.94
    1,1,2,2-tetrachloroethane 2775.32
    2-methyl-cyclohexyl acetate 474.03
    tetrabutyl urea 326.35
    diisobutyl methanol 249.18
    2-phenylethanol 721.8
    styrene 651.88
    dioctyl adipate 339.19
    dimethyl sulfate 525.94
    ethyl butyrate 426.94
    methyl lactate 385.13
    butyl lactate 356.34
    diethyl carbonate 303.46
    propanediol butyl ether 408.01
    triethyl orthoformate 320.02
    p-tert-butyltoluene 275.18
    methyl 4-tert-butylbenzoate 500.33
    morpholine 2039.82
    tert-butylamine 773.13
    n-dodecanol 164.26
    dimethoxymethane 1001.52
    ethylene carbonate 976.25
    cyrene 544.09
    2-ethoxyethyl acetate 481.63
    2-ethylhexyl acetate 540.45
    1,2,4-trichlorobenzene 1192.26
    4-methylpyridine 2115.01
    dibutyl ether 298.85
    2,6-dimethyl-4-heptanol 249.18
    DEF 1172.63
    dimethyl isosorbide 726.09
    tetrachloroethylene 1771.58
    eugenol 468.4
    triacetin 402.87
    span 80 425.44
    1,4-butanediol 377.66
    1,1-dichloroethane 1900.39
    2-methyl-1-pentanol 872.03
    methyl formate 650.52
    2-methyl-1-butanol 1128.46
    n-decane 72.7
    butyronitrile 992.59
    3,7-dimethyl-1-octanol 324.47
    1-chlorooctane 288.84
    1-chlorotetradecane 113.8
    n-nonane 73.83
    undecane 52.7
    tert-butylcyclohexane 167.47
    cyclooctane 174.58
    cyclopentanol 1670.73
    tetrahydropyran 2387.84
    tert-amyl methyl ether 848.51
    2,5,8-trioxanonane 540.84
    1-hexene 576.87
    2-isopropoxyethanol 489.89
    2,2,2-trifluoroethanol 281.84
    methyl butyrate 760.5

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
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Rinse-off products applied to the hair with some hand contact
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Category 2
Products applied to the axillae
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Leave-on products applied to the hair with some hand contact
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Category 3
Products applied to the face/body using fingertips
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Products with significant anogenital exposure
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Category 4
Products related to fine fragrance
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Products with body and hand exposure, primarily rinse off
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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
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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
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Category 5D
Baby Creams, baby Oils and baby talc
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Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
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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
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