Ethyl 3,3-dimethylbutyrate

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  • Identifiers

    CAS number
    5340-78-3

    Molecular formula
    C8H16O2

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

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 94.87%
    Apple 66.4%
    Green 58.15%
    Banana 45.54%
    Pineapple 43.76%
    Sweet 42.35%
    Fresh 41.39%
    Ethereal 40.13%
    Tropical 38.7%
    Pear 36.51%

     

    Flavor
    Fruity 80.8%
    Sweet 71.93%
    Banana 54.71%
    Apple 51.47%
    Bitter 51.25%
    Green 50.44%
    Pineapple 48.44%
    Fruit 46.9%
    Tropical 36.39%
    Pear 32.94%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.87 (neutral)

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    148°C

    Flash point

    • 48.07 ˚C est.

  • Synonyms

    • Ethyl tert-butylacetate
    • Ethyl 3,3-dimethylbutanoate
    • 5340-78-3
    • Ethyl 3,3-dimethylbutyrate
    • tert-Butylacetic Acid Ethyl Ester
    • W67MQQ79JA
    • t-C4H9CH2C(O)OCH2CH3
    • NSC-949
    • EINECS 226-280-6
    • Butanoic acid, 3,3-dimethyl-, ethyl ester
    • 3,3-DIMETHYLBUTANOIC ACID ETHYL ESTER
    • JWMNHAMYTBAUPI-UHFFFAOYSA-
    • DTXSID50201565
    • NSC 949
    • RefChem:138639
    • DTXCID80124056
    • 226-280-6
    • InChI=1/C8H16O2/c1-5-10-7(9)6-8(2,3)4/h5-6H2,1-4H3
    • JWMNHAMYTBAUPI-UHFFFAOYSA-N
    • Ethyltert-butylacetate
    • MFCD00026911
    • 3,3-Dimethylbutyric Acid Ethyl Ester
    • NSC949
    • Ethyl 3,3dimethylbutanoate
    • UNII-W67MQQ79JA
    • SCHEMBL798062
    • Ethyl 3,3-dimethylbutanoate #
    • SCHEMBL12477771
    • SCHEMBL27553970
    • AKOS008947994
    • LS-13516
    • ST092371
    • SY049764
    • DB-052331
    • B1510
    • CS-0199440
    • NS00032751
    • F466687
    • 6662-79-9
    • 5340-78-3

  • Applications

    Ethyl 3,3-dimethylbutyrate is used as a fragrance ingredient in perfumery and in household products, contributing fruity notes in air fresheners and cleaners. It may also be employed as a flavor ingredient in certain formulations. In cosmetics and personal care, it functions as a scent component within lotions, shampoos and other products. In industrial manufacturing, it can act as a solvent or processing aid and as an intermediate for synthesizing other esters, supporting formulation work in coatings, inks and adhesives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 230.74
    methanol 356.22
    isopropanol 249.12
    water 9.14
    ethyl acetate 158.49
    n-propanol 218.42
    acetone 216.42
    n-butanol 198.62
    acetonitrile 183.17
    DMF 302.63
    toluene 124.11
    isobutanol 180.85
    1,4-dioxane 349.59
    methyl acetate 172.22
    THF 538.02
    2-butanone 169.12
    n-pentanol 122.27
    sec-butanol 243.18
    n-hexane 113.71
    ethylene glycol 121.95
    NMP 504.03
    cyclohexane 181.71
    DMSO 178.65
    n-butyl acetate 194.29
    n-octanol 242.29
    chloroform 871.44
    n-propyl acetate 118.15
    acetic acid 506.27
    dichloromethane 429.86
    cyclohexanone 370.53
    propylene glycol 247.17
    isopropyl acetate 119.0
    DMAc 295.34
    2-ethoxyethanol 117.75
    isopentanol 158.98
    n-heptane 114.58
    ethyl formate 149.17
    1,2-dichloroethane 194.01
    n-hexanol 338.04
    2-methoxyethanol 270.08
    isobutyl acetate 105.45
    tetrachloromethane 158.18
    n-pentyl acetate 136.21
    transcutol 386.67
    n-heptanol 172.62
    ethylbenzene 114.17
    MIBK 116.29
    2-propoxyethanol 325.31
    tert-butanol 380.18
    MTBE 176.65
    2-butoxyethanol 179.92
    propionic acid 287.53
    o-xylene 122.9
    formic acid 154.34
    diethyl ether 115.16
    m-xylene 115.0
    p-xylene 161.75
    chlorobenzene 197.35
    dimethyl carbonate 92.76
    n-octane 47.83
    formamide 95.54
    cyclopentanone 375.53
    2-pentanone 134.85
    anisole 169.5
    cyclopentyl methyl ether 256.51
    gamma-butyrolactone 441.03
    1-methoxy-2-propanol 245.67
    pyridine 255.66
    3-pentanone 116.88
    furfural 393.85
    n-dodecane 49.47
    diethylene glycol 241.75
    diisopropyl ether 68.27
    tert-amyl alcohol 310.71
    acetylacetone 195.93
    n-hexadecane 51.72
    acetophenone 173.81
    methyl propionate 153.51
    isopentyl acetate 198.16
    trichloroethylene 478.48
    n-nonanol 208.01
    cyclohexanol 324.23
    benzyl alcohol 152.21
    2-ethylhexanol 224.53
    isooctanol 143.54
    dipropyl ether 161.34
    1,2-dichlorobenzene 230.04
    ethyl lactate 139.04
    propylene carbonate 380.64
    n-methylformamide 156.06
    2-pentanol 160.42
    n-pentane 80.55
    1-propoxy-2-propanol 298.62
    1-methoxy-2-propyl acetate 213.6
    2-(2-methoxypropoxy) propanol 280.9
    mesitylene 99.21
    ε-caprolactone 350.62
    p-cymene 129.46
    epichlorohydrin 312.47
    1,1,1-trichloroethane 353.16
    2-aminoethanol 203.69
    morpholine-4-carbaldehyde 386.73
    sulfolane 556.49
    2,2,4-trimethylpentane 62.37
    2-methyltetrahydrofuran 342.57
    n-hexyl acetate 280.65
    isooctane 44.29
    2-(2-butoxyethoxy)ethanol 307.49
    sec-butyl acetate 99.32
    tert-butyl acetate 168.87
    decalin 90.21
    glycerin 272.93
    diglyme 331.36
    acrylic acid 275.99
    isopropyl myristate 152.66
    n-butyric acid 330.23
    acetyl acetate 164.81
    di(2-ethylhexyl) phthalate 172.87
    ethyl propionate 129.46
    nitromethane 334.48
    1,2-diethoxyethane 121.87
    benzonitrile 205.77
    trioctyl phosphate 139.31
    1-bromopropane 159.83
    gamma-valerolactone 437.31
    n-decanol 168.28
    triethyl phosphate 137.4
    4-methyl-2-pentanol 111.63
    propionitrile 174.27
    vinylene carbonate 332.7
    1,1,2-trichlorotrifluoroethane 408.37
    DMS 199.51
    cumene 102.75
    2-octanol 157.19
    2-hexanone 122.63
    octyl acetate 198.14
    limonene 188.16
    1,2-dimethoxyethane 217.58
    ethyl orthosilicate 126.81
    tributyl phosphate 154.45
    diacetone alcohol 242.04
    N,N-dimethylaniline 149.67
    acrylonitrile 190.61
    aniline 168.82
    1,3-propanediol 203.53
    bromobenzene 193.09
    dibromomethane 339.25
    1,1,2,2-tetrachloroethane 495.12
    2-methyl-cyclohexyl acetate 234.85
    tetrabutyl urea 182.19
    diisobutyl methanol 148.91
    2-phenylethanol 223.33
    styrene 117.53
    dioctyl adipate 227.01
    dimethyl sulfate 157.8
    ethyl butyrate 163.37
    methyl lactate 174.01
    butyl lactate 179.17
    diethyl carbonate 146.71
    propanediol butyl ether 285.1
    triethyl orthoformate 151.09
    p-tert-butyltoluene 150.62
    methyl 4-tert-butylbenzoate 277.81
    morpholine 356.28
    tert-butylamine 277.15
    n-dodecanol 145.3
    dimethoxymethane 177.7
    ethylene carbonate 250.79
    cyrene 263.09
    2-ethoxyethyl acetate 133.25
    2-ethylhexyl acetate 164.5
    1,2,4-trichlorobenzene 289.62
    4-methylpyridine 252.7
    dibutyl ether 158.32
    2,6-dimethyl-4-heptanol 148.91
    DEF 164.56
    dimethyl isosorbide 424.34
    tetrachloroethylene 292.79
    eugenol 246.59
    triacetin 268.72
    span 80 374.08
    1,4-butanediol 94.13
    1,1-dichloroethane 278.21
    2-methyl-1-pentanol 125.11
    methyl formate 148.17
    2-methyl-1-butanol 168.69
    n-decane 68.39
    butyronitrile 182.23
    3,7-dimethyl-1-octanol 218.24
    1-chlorooctane 153.56
    1-chlorotetradecane 88.01
    n-nonane 69.96
    undecane 56.22
    tert-butylcyclohexane 90.85
    cyclooctane 65.82
    cyclopentanol 349.36
    tetrahydropyran 339.39
    tert-amyl methyl ether 157.93
    2,5,8-trioxanonane 333.02
    1-hexene 150.03
    2-isopropoxyethanol 101.83
    2,2,2-trifluoroethanol 170.8
    methyl butyrate 164.89

    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