Ethyl acetoacetate ethyleneglycol ketal

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  • Identifiers

    CAS number
    6413-10-1

    Molecular formula
    C8H14O4

    SMILES
    CCOC(=O)CC1(OCCO1)C

  • Odor profile

    Fruity 89.94%
    Sweet 72.87%
    Green 67.94%
    Apple 62.57%
    Fresh 49.07%
    Woody 47.62%
    Winey 45.25%
    Tropical 45.12%
    Pineapple 39.47%
    Banana 39.33%

    Scent© AI

  • Properties

    XLogP3-AA
    0.2

    Molecular weight
    174.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    212°C

    Flash point est.
    75.93 ˚C

    Solubility expt.

    • Very slightly soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 6413-10-1
    • ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate
    • Fructone
    • 1,3-Dioxolane-2-acetic acid, 2-methyl-, ethyl ester
    • Ethyl 2-methyl-1,3-dioxolane-2-acetate
    • Ethyl acetoacetate ethylene ketal
    • Ethyl acetoacetate 3-ethylene acetal
    • Ethyl (2-methyl-1,3-dioxolan-2-yl)acetate
    • G5EXI4NID0
    • Ethyl 3-oxobutyrate ethylene ketal
    • Ethyl acetoacetate ethyleneglycol ketal
    • APPLINAL
    • NSC 6537
    • NSC-6537
    • EINECS 229-114-0
    • Ethylacetoacetate ethyleneglycol ketal
    • MFCD00152488
    • 2-Methyl-1,3-dioxolane-2-acetic acid ethyl ester
    • BRN 0130164
    • Ethyl acetoacetate ethylene glycol ketal
    • AI3-06368
    • DTXSID3041241
    • FEMA NO. 4477
    • Ethyl acetoacetate ethylene acetal
    • EC 229-114-0
    • ETHYL 3-OXOBUTYRATE ETHYLENE GLYCOL KETAL
    • 5-19-07-00231 (Beilstein Handbook Reference)
    • 2-METHYL-2-((ETHOXYCARBONYL)METHYL)-1,3-DIOXOLANE
    • (2-METHYL-1,3-DIOXOLAN-2-YL)ACETIC ACID ETHYL ESTER
    • UNII-G5EXI4NID0
    • Fructone, analytical standard
    • SCHEMBL180341
    • ethyl 3,3-ethylendioxybutyrate
    • DTXCID1021241
    • ethyl 3,3-ethylenedioxybutanoate
    • 2-(2-Methyl-1,3-dioxolan-2-yl)acetic Acid Ethyl Ester
    • NSC6537
    • ethyl 2-methyldioxolan-2-ylacetate
    • ALBB-022311
    • AKOS005266777
    • CS-W005344
    • DS-16454
    • SY014722
    • DB-007464
    • E0929
    • NS00006798
    • EN300-139183
    • Ethyl (2-methyl-1,3-dioxolan-2-yl)acetate #
    • Q1879409
    • (2-methyl-[1,3]dioxolan-2-yl)-acetic acid ethyl ester
    • F8889-6786
    • 229-114-0

  • Applications

    Ethyl 2-methyl-1,3-dioxolane-2-acetate (CAS 6413-10-1) is a sweet fruity acetal ester prized by the flavour and fragrance industry for its pineapple-peach-strawberry wine nuance, thus it is blended into hard candies, chewing gum, carbonated drinks, yogurts, juice concentrates, ice-cream bases and sauces; in perfumery it brightens the top notes of fine fragrances, deodorants, shampoos and household care products; in pharmaceutical and agrochemical synthesis the 1,3-dioxolane ring serves as an acid-stable carbonyl protecting group that enables selective elaboration of β-oxy esters, amino esters or prodrugs capable of releasing the active moiety at the target site; moreover this polar yet volatile liquid is used as an eco-friendly solvent for inks, water-borne coatings, precision-cleaning of electronic parts, pigment dispersions, and as a functional comonomer to graft acetal motifs onto polymers, improving moisture resistance, aroma retention and biodegradability in food-contact packaging materials.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 721.45
    methanol 1300.68
    isopropanol 601.33
    water 196.73
    ethyl acetate 385.27
    n-propanol 443.46
    acetone 731.15
    n-butanol 342.91
    acetonitrile 554.4
    DMF 1501.78
    toluene 184.69
    isobutanol 297.58
    1,4-dioxane 1191.19
    methyl acetate 511.46
    THF 954.98
    2-butanone 337.07
    n-pentanol 164.14
    sec-butanol 332.61
    n-hexane 13.52
    ethylene glycol 679.36
    NMP 1086.13
    cyclohexane 49.52
    DMSO 936.04
    n-butyl acetate 78.61
    n-octanol 93.72
    chloroform 1130.45
    n-propyl acetate 115.68
    acetic acid 1018.27
    dichloromethane 823.13
    cyclohexanone 453.53
    propylene glycol 650.21
    isopropyl acetate 188.95
    DMAc 1508.2
    2-ethoxyethanol 506.17
    isopentanol 222.19
    n-heptane 8.51
    ethyl formate 371.42
    1,2-dichloroethane 369.04
    n-hexanol 112.7
    2-methoxyethanol 1297.39
    isobutyl acetate 77.98
    tetrachloromethane 143.28
    n-pentyl acetate 67.43
    transcutol 677.29
    n-heptanol 57.14
    ethylbenzene 64.59
    MIBK 133.53
    2-propoxyethanol 367.69
    tert-butanol 592.2
    MTBE 225.23
    2-butoxyethanol 156.82
    propionic acid 576.92
    o-xylene 130.11
    formic acid 1002.97
    diethyl ether 256.86
    m-xylene 120.47
    p-xylene 105.06
    chlorobenzene 243.03
    dimethyl carbonate 276.52
    n-octane 4.79
    formamide 996.3
    cyclopentanone 519.05
    2-pentanone 231.1
    anisole 225.54
    cyclopentyl methyl ether 312.86
    gamma-butyrolactone 759.62
    1-methoxy-2-propanol 773.11
    pyridine 575.4
    3-pentanone 193.29
    furfural 895.75
    n-dodecane 8.6
    diethylene glycol 518.62
    diisopropyl ether 58.37
    tert-amyl alcohol 318.5
    acetylacetone 405.13
    n-hexadecane 9.82
    acetophenone 209.05
    methyl propionate 382.81
    isopentyl acetate 71.85
    trichloroethylene 820.3
    n-nonanol 84.37
    cyclohexanol 392.39
    benzyl alcohol 256.68
    2-ethylhexanol 56.27
    isooctanol 44.31
    dipropyl ether 61.59
    1,2-dichlorobenzene 213.13
    ethyl lactate 146.34
    propylene carbonate 410.56
    n-methylformamide 879.61
    2-pentanol 176.86
    n-pentane 19.12
    1-propoxy-2-propanol 187.85
    1-methoxy-2-propyl acetate 171.36
    2-(2-methoxypropoxy) propanol 223.42
    mesitylene 69.82
    ε-caprolactone 413.44
    p-cymene 37.57
    epichlorohydrin 720.58
    1,1,1-trichloroethane 427.2
    2-aminoethanol 721.64
    morpholine-4-carbaldehyde 1203.23
    sulfolane 664.21
    2,2,4-trimethylpentane 11.92
    2-methyltetrahydrofuran 491.97
    n-hexyl acetate 137.91
    isooctane 8.13
    2-(2-butoxyethoxy)ethanol 277.37
    sec-butyl acetate 85.74
    tert-butyl acetate 166.5
    decalin 19.42
    glycerin 891.94
    diglyme 471.69
    acrylic acid 607.13
    isopropyl myristate 61.89
    n-butyric acid 448.17
    acetyl acetate 327.73
    di(2-ethylhexyl) phthalate 83.59
    ethyl propionate 145.99
    nitromethane 1388.7
    1,2-diethoxyethane 137.81
    benzonitrile 264.89
    trioctyl phosphate 50.86
    1-bromopropane 165.24
    gamma-valerolactone 958.26
    n-decanol 63.45
    triethyl phosphate 67.88
    4-methyl-2-pentanol 94.34
    propionitrile 305.33
    vinylene carbonate 465.01
    1,1,2-trichlorotrifluoroethane 786.07
    DMS 179.45
    cumene 49.06
    2-octanol 45.12
    2-hexanone 101.22
    octyl acetate 81.36
    limonene 50.43
    1,2-dimethoxyethane 689.35
    ethyl orthosilicate 62.38
    tributyl phosphate 62.43
    diacetone alcohol 263.93
    N,N-dimethylaniline 159.5
    acrylonitrile 448.33
    aniline 351.57
    1,3-propanediol 707.42
    bromobenzene 217.37
    dibromomethane 449.61
    1,1,2,2-tetrachloroethane 656.7
    2-methyl-cyclohexyl acetate 82.94
    tetrabutyl urea 97.93
    diisobutyl methanol 41.35
    2-phenylethanol 141.16
    styrene 93.02
    dioctyl adipate 100.98
    dimethyl sulfate 419.85
    ethyl butyrate 81.66
    methyl lactate 374.54
    butyl lactate 87.21
    diethyl carbonate 77.8
    propanediol butyl ether 215.82
    triethyl orthoformate 73.39
    p-tert-butyltoluene 39.76
    methyl 4-tert-butylbenzoate 165.55
    morpholine 1186.17
    tert-butylamine 288.09
    n-dodecanol 50.62
    dimethoxymethane 717.67
    ethylene carbonate 353.99
    cyrene 250.42
    2-ethoxyethyl acetate 130.59
    2-ethylhexyl acetate 53.81
    1,2,4-trichlorobenzene 286.17
    4-methylpyridine 533.05
    dibutyl ether 66.85
    2,6-dimethyl-4-heptanol 41.35
    DEF 423.6
    dimethyl isosorbide 295.22
    tetrachloroethylene 421.55
    eugenol 170.05
    triacetin 210.16
    span 80 175.74
    1,4-butanediol 256.58
    1,1-dichloroethane 497.58
    2-methyl-1-pentanol 119.0
    methyl formate 680.8
    2-methyl-1-butanol 211.79
    n-decane 12.0
    butyronitrile 268.44
    3,7-dimethyl-1-octanol 84.29
    1-chlorooctane 43.8
    1-chlorotetradecane 23.76
    n-nonane 10.18
    undecane 9.8
    tert-butylcyclohexane 16.37
    cyclooctane 12.78
    cyclopentanol 459.53
    tetrahydropyran 557.3
    tert-amyl methyl ether 156.59
    2,5,8-trioxanonane 382.87
    1-hexene 42.41
    2-isopropoxyethanol 266.46
    2,2,2-trifluoroethanol 568.73
    methyl butyrate 183.46

    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