(1S)-1-Methyl-2-(1-methylethoxy)-2-oxoethyl 2,2-dimethylpropanoate

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  • Identifiers

    CAS number
    1584709-99-8

    Molecular formula
    C11H20O4

    SMILES
    C[C@@H](C(=O)OC(C)C)OC(=O)C(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 85.95%
    Buttery 34.17%
    Apple 31.87%
    Creamy 28.11%
    Winey 28.08%
    Berry 27.96%
    Caramellic 27.79%
    Tropical 26.44%
    Sour 25.73%
    Ethereal 25.6%

     

    Flavor
    Fruity 83.28%
    Sweet 46.76%
    Tropical 37.31%
    Berry 34.4%
    Green 32.12%
    Apple 29.53%
    Bitter 28.63%
    Citrus 27.52%
    Pineapple 27.24%
    Fruit 26.72%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.05 (neutral)

    Molecular weight
    216.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    211°C

    Flash point

    • 80.27 ˚C est.

  • Synonyms

    • RefChem:393827
    • (1S)-1-Methyl-2-(1-methylethoxy)-2-oxoethyl 2,2-dimethylpropanoate
    • SCHEMBL17728710
    • DTXSID701019582
    • (S)-1-Isopropoxy-1-oxo-2-propanyl pivalate
    • (2S)-1-Oxo-1-[(propan-2-yl)oxy]propan-2-yl 2,2-dimethylpropanoate
    • 1584709-99-8
    • 1584709-99-8

  • Applications

    (1S)-1-Methyl-2-(1-methylethoxy)-2-oxoethyl 2,2-dimethylpropanoate (CAS 1584709-99-8) is primarily employed as an intermediate in organic synthesis, providing a chiral building block for the preparation of more complex esters and carbonyl-containing compounds. In the pharmaceutical and agrochemical sectors, it may be used as a precursor or starting material for active ingredients or their synthetic intermediates. The compound can serve as a chiral auxiliary or a substrate in asymmetric transformations within multistep synthetic routes. It may be evaluated as a building block for fragrance/cosmetic ingredient development or other specialty chemicals after functionalization, and could participate in polymer or materials chemistry as a precursor to derivative monomers. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4651.74
    methanol 4776.99
    isopropanol 5136.45
    water 16.58
    ethyl acetate 7520.6
    n-propanol 4316.34
    acetone 9192.47
    n-butanol 4119.83
    acetonitrile 7859.19
    DMF 12718.55
    toluene 3783.55
    isobutanol 4286.29
    1,4-dioxane 6155.47
    methyl acetate 6819.48
    THF 7749.59
    2-butanone 6701.24
    n-pentanol 2662.66
    sec-butanol 5764.16
    n-hexane 1436.86
    ethylene glycol 948.48
    NMP 9367.54
    cyclohexane 2118.0
    DMSO 7211.46
    n-butyl acetate 3858.56
    n-octanol 1729.01
    chloroform 12401.29
    n-propyl acetate 3718.35
    acetic acid 5748.96
    dichloromethane 10576.84
    cyclohexanone 8407.21
    propylene glycol 1493.89
    isopropyl acetate 5313.07
    DMAc 10735.59
    2-ethoxyethanol 3594.21
    isopentanol 3945.4
    n-heptane 508.1
    ethyl formate 4241.73
    1,2-dichloroethane 7807.98
    n-hexanol 2652.79
    2-methoxyethanol 6344.79
    isobutyl acetate 2080.79
    tetrachloromethane 3085.93
    n-pentyl acetate 2451.11
    transcutol 6151.09
    n-heptanol 1329.19
    ethylbenzene 2394.16
    MIBK 3826.93
    2-propoxyethanol 3662.28
    tert-butanol 6391.03
    MTBE 7910.45
    2-butoxyethanol 2228.74
    propionic acid 4336.1
    o-xylene 2730.42
    formic acid 2649.24
    diethyl ether 5900.27
    m-xylene 2663.23
    p-xylene 3360.26
    chlorobenzene 3584.2
    dimethyl carbonate 2843.93
    n-octane 316.13
    formamide 4121.62
    cyclopentanone 8264.35
    2-pentanone 6435.76
    anisole 3304.32
    cyclopentyl methyl ether 6053.98
    gamma-butyrolactone 8828.72
    1-methoxy-2-propanol 5393.38
    pyridine 5582.59
    3-pentanone 5290.35
    furfural 6279.57
    n-dodecane 186.11
    diethylene glycol 2108.69
    diisopropyl ether 2545.1
    tert-amyl alcohol 7354.92
    acetylacetone 6715.83
    n-hexadecane 216.74
    acetophenone 3608.03
    methyl propionate 6028.71
    isopentyl acetate 3462.35
    trichloroethylene 14229.65
    n-nonanol 1405.84
    cyclohexanol 5672.79
    benzyl alcohol 2360.6
    2-ethylhexanol 1711.44
    isooctanol 1103.93
    dipropyl ether 2027.29
    1,2-dichlorobenzene 3459.53
    ethyl lactate 1620.13
    propylene carbonate 5411.88
    n-methylformamide 6607.78
    2-pentanol 4229.4
    n-pentane 1259.89
    1-propoxy-2-propanol 2635.23
    1-methoxy-2-propyl acetate 3393.05
    2-(2-methoxypropoxy) propanol 1627.74
    mesitylene 1679.6
    ε-caprolactone 7387.13
    p-cymene 1080.05
    epichlorohydrin 8999.26
    1,1,1-trichloroethane 9959.28
    2-aminoethanol 1982.26
    morpholine-4-carbaldehyde 7637.86
    sulfolane 9130.22
    2,2,4-trimethylpentane 716.7
    2-methyltetrahydrofuran 8063.5
    n-hexyl acetate 3845.26
    isooctane 434.88
    2-(2-butoxyethoxy)ethanol 2410.01
    sec-butyl acetate 2957.02
    tert-butyl acetate 5322.98
    decalin 908.17
    glycerin 1664.27
    diglyme 4656.6
    acrylic acid 3499.94
    isopropyl myristate 1103.23
    n-butyric acid 5967.53
    acetyl acetate 4898.51
    di(2-ethylhexyl) phthalate 846.29
    ethyl propionate 3745.3
    nitromethane 12033.23
    1,2-diethoxyethane 2944.85
    benzonitrile 3481.9
    trioctyl phosphate 740.05
    1-bromopropane 5389.18
    gamma-valerolactone 9290.77
    n-decanol 914.82
    triethyl phosphate 1136.23
    4-methyl-2-pentanol 2077.7
    propionitrile 5127.25
    vinylene carbonate 4623.82
    1,1,2-trichlorotrifluoroethane 6333.46
    DMS 3162.01
    cumene 1536.98
    2-octanol 1320.08
    2-hexanone 3531.11
    octyl acetate 1492.65
    limonene 1722.45
    1,2-dimethoxyethane 5749.29
    ethyl orthosilicate 1105.99
    tributyl phosphate 1018.18
    diacetone alcohol 4255.75
    N,N-dimethylaniline 2794.93
    acrylonitrile 5792.17
    aniline 3336.77
    1,3-propanediol 2992.49
    bromobenzene 4138.33
    dibromomethane 8053.09
    1,1,2,2-tetrachloroethane 12193.79
    2-methyl-cyclohexyl acetate 1922.82
    tetrabutyl urea 1204.37
    diisobutyl methanol 971.88
    2-phenylethanol 2103.62
    styrene 2543.18
    dioctyl adipate 1395.39
    dimethyl sulfate 4417.22
    ethyl butyrate 2538.32
    methyl lactate 2443.26
    butyl lactate 1840.46
    diethyl carbonate 1700.97
    propanediol butyl ether 2115.82
    triethyl orthoformate 1581.28
    p-tert-butyltoluene 1055.33
    methyl 4-tert-butylbenzoate 2217.93
    morpholine 7777.4
    tert-butylamine 4356.68
    n-dodecanol 647.38
    dimethoxymethane 6029.49
    ethylene carbonate 4358.4
    cyrene 1731.86
    2-ethoxyethyl acetate 2632.72
    2-ethylhexyl acetate 2774.08
    1,2,4-trichlorobenzene 3956.83
    4-methylpyridine 8153.79
    dibutyl ether 1967.32
    2,6-dimethyl-4-heptanol 971.88
    DEF 8277.23
    dimethyl isosorbide 2901.51
    tetrachloroethylene 7788.91
    eugenol 1682.56
    triacetin 2644.55
    span 80 1484.26
    1,4-butanediol 1324.5
    1,1-dichloroethane 9046.85
    2-methyl-1-pentanol 2632.64
    methyl formate 5017.7
    2-methyl-1-butanol 4308.99
    n-decane 375.44
    butyronitrile 5310.59
    3,7-dimethyl-1-octanol 1569.76
    1-chlorooctane 1421.98
    1-chlorotetradecane 462.85
    n-nonane 425.63
    undecane 247.41
    tert-butylcyclohexane 814.91
    cyclooctane 753.35
    cyclopentanol 4816.74
    tetrahydropyran 7356.51
    tert-amyl methyl ether 6447.38
    2,5,8-trioxanonane 2448.76
    1-hexene 3052.54
    2-isopropoxyethanol 2607.71
    2,2,2-trifluoroethanol 3029.44
    methyl butyrate 5125.4

    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