Ethyl 3-hexyl-3-methyloxirane-2-carboxylate

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  • Identifiers

    CAS number
    37545-94-1

    Molecular formula
    C12H22O3

    SMILES
    CCCCCCC1(C(O1)C(=O)OCC)C

  • Odor profile

    Fragrance
    Fruity 76.45%
    Floral 68.51%
    Jasmin 48.69%
    Herbal 42.39%
    Green 40.97%
    Oily 39.8%
    Peach 38.52%
    Sweet 38.33%
    Waxy 35.71%
    Fatty 32.67%

     

    Flavor
    Fruity 60.35%
    Green 54.23%
    Waxy 46.93%
    Oily 39.55%
    Tropical 37.51%
    Floral 29.01%
    Fruit 28.52%
    Fatty 28.11%
    Herbal 26.71%
    Earthy 26.24%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.24 (neutral)

    Molecular weight
    214.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    251°C

    Flash point

    • 107.17 ˚C est.

  • Synonyms

    • ethyl 3-hexyl-3-methyloxirane-2-carboxylate
    • 37545-94-1
    • DTXSID801263316
    • AKOS015256684
    • CS-0291849
    • Ethyl 3-hexyl-3-methyl-2-oxiranecarboxylate
    • EN300-698928

  • Applications

    Ethyl 3-hexyl-3-methyloxirane-2-carboxylate (CAS 37545-94-1) is a glycidyl ester bearing an epoxide ring, commonly used as a functional monomer and chemical intermediate in epoxy resin and coating technology, where it can act as a monomer or crosslinking component for paints, varnishes, and adhesives. It also serves as an intermediate in organic synthesis to assemble building blocks for specialty polymers and modified plastics; in the electronics industry, epoxy resins derived from glycidyl esters are used for circuit-board materials and protective coatings; and it is often evaluated as an intermediate for fine-chemical synthesis in pharmaceuticals or agrochemicals and other industrial chemicals, where the epoxide functionality can be opened to create new linkages and functional groups.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3689.54
    methanol 3505.94
    isopropanol 2612.03
    water 0.31
    ethyl acetate 2655.84
    n-propanol 2733.14
    acetone 3023.2
    n-butanol 2243.78
    acetonitrile 2275.23
    DMF 2146.78
    toluene 825.19
    isobutanol 2042.64
    1,4-dioxane 2927.86
    methyl acetate 2031.54
    THF 3780.65
    2-butanone 2327.05
    n-pentanol 1381.81
    sec-butanol 2329.36
    n-hexane 142.93
    ethylene glycol 444.34
    NMP 1590.13
    cyclohexane 413.24
    DMSO 2080.81
    n-butyl acetate 1519.04
    n-octanol 376.22
    chloroform 5347.32
    n-propyl acetate 1290.94
    acetic acid 2365.06
    dichloromethane 4802.94
    cyclohexanone 3058.84
    propylene glycol 762.21
    isopropyl acetate 1602.56
    DMAc 1460.32
    2-ethoxyethanol 1728.9
    isopentanol 1793.11
    n-heptane 55.17
    ethyl formate 1314.29
    1,2-dichloroethane 3107.89
    n-hexanol 1183.02
    2-methoxyethanol 2804.76
    isobutyl acetate 798.28
    tetrachloromethane 568.21
    n-pentyl acetate 735.0
    transcutol 3447.93
    n-heptanol 359.13
    ethylbenzene 414.61
    MIBK 1107.34
    2-propoxyethanol 1753.66
    tert-butanol 2375.48
    MTBE 2154.28
    2-butoxyethanol 780.99
    propionic acid 1575.74
    o-xylene 436.08
    formic acid 705.14
    diethyl ether 2291.77
    m-xylene 482.75
    p-xylene 564.43
    chlorobenzene 1387.36
    dimethyl carbonate 480.07
    n-octane 26.23
    formamide 1002.08
    cyclopentanone 2523.73
    2-pentanone 2003.08
    anisole 869.6
    cyclopentyl methyl ether 1605.39
    gamma-butyrolactone 2559.35
    1-methoxy-2-propanol 1928.89
    pyridine 2638.87
    3-pentanone 1227.9
    furfural 1859.71
    n-dodecane 25.34
    diethylene glycol 1270.63
    diisopropyl ether 574.77
    tert-amyl alcohol 1919.91
    acetylacetone 1730.32
    n-hexadecane 30.88
    acetophenone 795.35
    methyl propionate 1453.68
    isopentyl acetate 1298.37
    trichloroethylene 4864.19
    n-nonanol 319.72
    cyclohexanol 1851.04
    benzyl alcohol 832.9
    2-ethylhexanol 534.18
    isooctanol 310.55
    dipropyl ether 489.04
    1,2-dichlorobenzene 1100.37
    ethyl lactate 476.42
    propylene carbonate 1450.92
    n-methylformamide 1371.16
    2-pentanol 1610.92
    n-pentane 153.65
    1-propoxy-2-propanol 1097.17
    1-methoxy-2-propyl acetate 1175.36
    2-(2-methoxypropoxy) propanol 639.73
    mesitylene 296.17
    ε-caprolactone 2343.91
    p-cymene 220.05
    epichlorohydrin 3426.17
    1,1,1-trichloroethane 2569.24
    2-aminoethanol 1120.96
    morpholine-4-carbaldehyde 1660.16
    sulfolane 2072.64
    2,2,4-trimethylpentane 91.56
    2-methyltetrahydrofuran 2875.22
    n-hexyl acetate 954.07
    isooctane 73.91
    2-(2-butoxyethoxy)ethanol 978.9
    sec-butyl acetate 945.59
    tert-butyl acetate 1318.77
    decalin 131.98
    glycerin 772.34
    diglyme 1643.49
    acrylic acid 1114.28
    isopropyl myristate 303.83
    n-butyric acid 2492.78
    acetyl acetate 1285.91
    di(2-ethylhexyl) phthalate 288.73
    ethyl propionate 957.92
    nitromethane 2781.56
    1,2-diethoxyethane 1199.71
    benzonitrile 1108.22
    trioctyl phosphate 196.76
    1-bromopropane 1942.97
    gamma-valerolactone 2796.42
    n-decanol 220.13
    triethyl phosphate 285.99
    4-methyl-2-pentanol 692.28
    propionitrile 1726.0
    vinylene carbonate 1293.5
    1,1,2-trichlorotrifluoroethane 2056.1
    DMS 796.85
    cumene 262.67
    2-octanol 282.04
    2-hexanone 1206.62
    octyl acetate 373.23
    limonene 360.89
    1,2-dimethoxyethane 2239.22
    ethyl orthosilicate 279.1
    tributyl phosphate 254.32
    diacetone alcohol 1238.57
    N,N-dimethylaniline 462.93
    acrylonitrile 1665.18
    aniline 1078.15
    1,3-propanediol 1631.14
    bromobenzene 1504.61
    dibromomethane 3255.78
    1,1,2,2-tetrachloroethane 3910.18
    2-methyl-cyclohexyl acetate 558.2
    tetrabutyl urea 298.94
    diisobutyl methanol 299.76
    2-phenylethanol 775.36
    styrene 568.71
    dioctyl adipate 421.43
    dimethyl sulfate 591.74
    ethyl butyrate 698.94
    methyl lactate 635.79
    butyl lactate 529.67
    diethyl carbonate 494.26
    propanediol butyl ether 756.55
    triethyl orthoformate 454.84
    p-tert-butyltoluene 203.99
    methyl 4-tert-butylbenzoate 496.95
    morpholine 3876.43
    tert-butylamine 1369.52
    n-dodecanol 159.7
    dimethoxymethane 1479.01
    ethylene carbonate 1237.68
    cyrene 563.04
    2-ethoxyethyl acetate 1024.68
    2-ethylhexyl acetate 916.2
    1,2,4-trichlorobenzene 1332.08
    4-methylpyridine 2154.74
    dibutyl ether 496.7
    2,6-dimethyl-4-heptanol 299.76
    DEF 1582.12
    dimethyl isosorbide 872.6
    tetrachloroethylene 2412.86
    eugenol 498.79
    triacetin 724.99
    span 80 581.07
    1,4-butanediol 661.28
    1,1-dichloroethane 3352.7
    2-methyl-1-pentanol 1162.4
    methyl formate 968.2
    2-methyl-1-butanol 1684.47
    n-decane 43.78
    butyronitrile 2022.21
    3,7-dimethyl-1-octanol 438.13
    1-chlorooctane 256.61
    1-chlorotetradecane 94.91
    n-nonane 39.94
    undecane 31.85
    tert-butylcyclohexane 106.25
    cyclooctane 82.58
    cyclopentanol 1833.36
    tetrahydropyran 3576.76
    tert-amyl methyl ether 1236.39
    2,5,8-trioxanonane 986.75
    1-hexene 653.72
    2-isopropoxyethanol 1149.07
    2,2,2-trifluoroethanol 598.69
    methyl butyrate 1382.38

    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