Diethyl butylmalonate

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  • Identifiers

    CAS number
    133-08-4

    Molecular formula
    C11H20O4

    SMILES
    CCCCC(C(=O)OCC)C(=O)OCC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 93.28%
    Apple 66.98%
    Green 66.43%
    Winey 61.71%
    Pineapple 46.34%
    Tropical 41.95%
    Herbal 39.63%
    Waxy 38.7%
    Sweet 38.38%
    Pear 36.92%

     

    Flavor
    Fruity 74.99%
    Waxy 46.02%
    Apple 44.4%
    Wine 39.09%
    Green 38.05%
    Fruit 38.04%
    Pear 33.8%
    Pineapple 33.65%
    Fatty 33.08%
    Mild 32.51%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    6.88 (neutral)

    Molecular weight
    216.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    240°C

    Flash point

    • 95.8 ˚C est.

  • Synonyms

    • Diethyl butylmalonate
    • 133-08-4
    • Diethyl n-butylmalonate
    • Diethyl 2-butylmalonate
    • Butylmalonic acid diethyl ester
    • Ethyl butylmalonate
    • Propanedioic acid, butyl-, diethyl ester
    • diethyl 2-butylpropanedioate
    • diethyl 2-n-butylmalonate
    • Malonic acid, butyl-, diethyl ester
    • CYY2Q744WB
    • Propanedioic acid, 2-butyl-, 1,3-diethyl ester
    • n-Butylmalonic acid diethyl ester
    • Butylpropanedioic acid diethyl ester
    • NSC-4565
    • EINECS 205-089-1
    • AI3-06356
    • pentane-1,1-dicarboxylic acid
    • DTXSID90157895
    • NSC 4565
    • DIETHYL .ALPHA.-BUTYLMALONATE
    • N-BUTYLMALONIC ACID DIETHYL ESTER [MI]
    • UNII-CYY2Q744WB
    • MFCD00009170
    • diethyl-n-butylmalonate
    • diethyl n-butyl-malonate
    • Diethyl normal-butylmalonate
    • Diethyl butylmalonate, 99%
    • SCHEMBL455720
    • DTXCID9080386
    • NSC4565
    • DIETHYL ALPHA-BUTYLMALONATE
    • butyl-propanedioic acid diethyl ester
    • AKOS002710298
    • 2-butyl-propanedioic acid diethyl ester
    • BS-49200
    • HY-44178
    • DB-042160
    • B0381
    • CS-0104208
    • NS00024262
    • G74547
    • Q27275899
    • 1,1-PENTANEDICARBOXYLIC ACID,DIETHYL ESTER (BUTYL MALONATE,DIETHYL ESTER)
    • 1,1-PENTANEDICARBOXYLIC ACID,DIETHYL ESTER (BUTYL MALONATE,DIETHYL ESTER)
    • 205-089-1

  • Applications

    Diethyl butylmalonate (CAS 133-08-4) is used primarily as an active methylene intermediate in organic synthesis, enabling Knoevenagel condensations to form substituted malonate derivatives and heterocycles; in industry it serves as a versatile building block for pharmaceutical and agrochemical intermediates, as well as a precursor for malonate-derived monomers and resins used in specialty polymers, coatings, inks, and adhesives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1429.81
    methanol 1856.83
    isopropanol 1329.74
    water 2.53
    ethyl acetate 1475.25
    n-propanol 1168.6
    acetone 2709.9
    n-butanol 1083.02
    acetonitrile 1480.15
    DMF 4115.13
    toluene 1013.47
    isobutanol 1015.23
    1,4-dioxane 2349.9
    methyl acetate 1528.23
    THF 4251.29
    2-butanone 1731.19
    n-pentanol 676.26
    sec-butanol 1202.82
    n-hexane 139.13
    ethylene glycol 414.2
    NMP 5116.63
    cyclohexane 535.36
    DMSO 2862.34
    n-butyl acetate 851.43
    n-octanol 273.02
    chloroform 4970.65
    n-propyl acetate 674.05
    acetic acid 2866.88
    dichloromethane 4505.64
    cyclohexanone 3732.12
    propylene glycol 534.28
    isopropyl acetate 979.44
    DMAc 3124.31
    2-ethoxyethanol 794.69
    isopentanol 901.76
    n-heptane 61.25
    ethyl formate 1064.93
    1,2-dichloroethane 3055.08
    n-hexanol 594.43
    2-methoxyethanol 1742.58
    isobutyl acetate 454.31
    tetrachloromethane 701.98
    n-pentyl acetate 574.46
    transcutol 1353.62
    n-heptanol 240.15
    ethylbenzene 426.13
    MIBK 783.39
    2-propoxyethanol 972.89
    tert-butanol 1597.62
    MTBE 1099.69
    2-butoxyethanol 479.17
    propionic acid 1536.96
    o-xylene 609.28
    formic acid 810.67
    diethyl ether 1050.96
    m-xylene 608.21
    p-xylene 646.91
    chlorobenzene 1648.45
    dimethyl carbonate 721.74
    n-octane 32.61
    formamide 1145.72
    cyclopentanone 4108.64
    2-pentanone 1420.68
    anisole 731.0
    cyclopentyl methyl ether 1813.65
    gamma-butyrolactone 4782.25
    1-methoxy-2-propanol 1276.27
    pyridine 2827.36
    3-pentanone 1154.71
    furfural 2895.33
    n-dodecane 29.18
    diethylene glycol 717.99
    diisopropyl ether 314.96
    tert-amyl alcohol 1222.5
    acetylacetone 1781.2
    n-hexadecane 35.03
    acetophenone 848.61
    methyl propionate 1357.14
    isopentyl acetate 743.99
    trichloroethylene 5603.97
    n-nonanol 245.7
    cyclohexanol 1874.25
    benzyl alcohol 720.31
    2-ethylhexanol 354.73
    isooctanol 202.22
    dipropyl ether 365.5
    1,2-dichlorobenzene 1416.84
    ethyl lactate 382.7
    propylene carbonate 2367.29
    n-methylformamide 1761.38
    2-pentanol 750.22
    n-pentane 144.32
    1-propoxy-2-propanol 653.86
    1-methoxy-2-propyl acetate 788.9
    2-(2-methoxypropoxy) propanol 463.89
    mesitylene 375.6
    ε-caprolactone 2797.48
    p-cymene 232.61
    epichlorohydrin 4002.68
    1,1,1-trichloroethane 2967.16
    2-aminoethanol 691.0
    morpholine-4-carbaldehyde 2703.13
    sulfolane 5112.32
    2,2,4-trimethylpentane 84.87
    2-methyltetrahydrofuran 2948.07
    n-hexyl acetate 776.78
    isooctane 56.59
    2-(2-butoxyethoxy)ethanol 583.46
    sec-butyl acetate 494.62
    tert-butyl acetate 962.88
    decalin 181.31
    glycerin 655.09
    diglyme 1087.04
    acrylic acid 1440.71
    isopropyl myristate 261.76
    n-butyric acid 2012.73
    acetyl acetate 1199.63
    di(2-ethylhexyl) phthalate 314.98
    ethyl propionate 712.55
    nitromethane 3304.7
    1,2-diethoxyethane 568.75
    benzonitrile 1130.56
    trioctyl phosphate 222.4
    1-bromopropane 1435.52
    gamma-valerolactone 3897.12
    n-decanol 173.05
    triethyl phosphate 314.73
    4-methyl-2-pentanol 378.28
    propionitrile 1175.02
    vinylene carbonate 1965.07
    1,1,2-trichlorotrifluoroethane 2489.94
    DMS 743.31
    cumene 265.62
    2-octanol 211.19
    2-hexanone 715.66
    octyl acetate 351.48
    limonene 409.93
    1,2-dimethoxyethane 1483.02
    ethyl orthosilicate 285.41
    tributyl phosphate 297.01
    diacetone alcohol 993.26
    N,N-dimethylaniline 542.1
    acrylonitrile 1434.94
    aniline 1193.2
    1,3-propanediol 1020.53
    bromobenzene 1837.92
    dibromomethane 2925.65
    1,1,2,2-tetrachloroethane 4697.97
    2-methyl-cyclohexyl acetate 529.19
    tetrabutyl urea 402.02
    diisobutyl methanol 205.36
    2-phenylethanol 632.38
    styrene 580.62
    dioctyl adipate 436.02
    dimethyl sulfate 1193.43
    ethyl butyrate 546.91
    methyl lactate 695.29
    butyl lactate 455.65
    diethyl carbonate 405.08
    propanediol butyl ether 479.93
    triethyl orthoformate 389.2
    p-tert-butyltoluene 222.01
    methyl 4-tert-butylbenzoate 621.06
    morpholine 2902.63
    tert-butylamine 887.59
    n-dodecanol 130.58
    dimethoxymethane 1555.3
    ethylene carbonate 1732.39
    cyrene 708.82
    2-ethoxyethyl acetate 655.12
    2-ethylhexyl acetate 576.53
    1,2,4-trichlorobenzene 1670.62
    4-methylpyridine 2618.02
    dibutyl ether 354.85
    2,6-dimethyl-4-heptanol 205.36
    DEF 1972.57
    dimethyl isosorbide 1009.86
    tetrachloroethylene 2978.85
    eugenol 554.73
    triacetin 648.15
    span 80 516.99
    1,4-butanediol 401.09
    1,1-dichloroethane 3001.63
    2-methyl-1-pentanol 599.16
    methyl formate 1401.13
    2-methyl-1-butanol 930.88
    n-decane 48.75
    butyronitrile 1224.19
    3,7-dimethyl-1-octanol 274.75
    1-chlorooctane 242.48
    1-chlorotetradecane 96.52
    n-nonane 46.69
    undecane 36.21
    tert-butylcyclohexane 125.68
    cyclooctane 112.17
    cyclopentanol 2058.07
    tetrahydropyran 2819.55
    tert-amyl methyl ether 830.63
    2,5,8-trioxanonane 749.26
    1-hexene 429.48
    2-isopropoxyethanol 540.19
    2,2,2-trifluoroethanol 907.49
    methyl butyrate 1057.14

    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