Ethyl 3-heptyl-3-methyloxirane-2-carboxylate

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  • Identifiers

    CAS number
    1487540-72-6

    Molecular formula
    C13H24O3

    SMILES
    CCCCCCCC1(C(O1)C(=O)OCC)C

  • Odor profile

    Fragrance
    Fruity 73.43%
    Floral 65.0%
    Jasmin 45.29%
    Oily 43.07%
    Peach 40.91%
    Waxy 40.32%
    Sweet 38.71%
    Fatty 38.51%
    Herbal 37.41%
    Green 34.53%

     

    Flavor
    Fruity 55.16%
    Waxy 51.53%
    Green 49.39%
    Oily 43.57%
    Tropical 33.91%
    Fatty 30.84%
    Mild 29.3%
    Floral 29.28%
    Creamy 29.02%
    Soapy 27.67%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.16 (neutral)

    Molecular weight
    228.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point

    • 112.84 ˚C est.

  • Synonyms

    • ethyl 3-heptyl-3-methyloxirane-2-carboxylate
    • AKOS015257941
    • CS-0291850
    • EN300-699214
    • 1487540-72-6

  • Applications

    Ethyl 3-heptyl-3-methyloxirane-2-carboxylate (CAS 1487540-72-6) is primarily used as a synthetic building block and intermediate in organic synthesis. It is employed as a chiral or stereochemically complex epoxide for assembling more advanced fine chemicals, including pharmaceutical and agrochemical candidates, via selective ring-opening or functional-group transformations on the oxirane ring. It can serve as a precursor to beta-hydroxy esters after nucleophilic ring opening, enabling access to diverse motifs in medicinal chemistry and related fields. The compound may also be evaluated as a reactive monomer or building block in epoxy or polymer formulations, where its epoxide functionality enables crosslinking or later derivatization. Use is typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4484.3
    methanol 3931.08
    isopropanol 3306.07
    water 0.21
    ethyl acetate 3492.13
    n-propanol 3268.32
    acetone 4022.15
    n-butanol 2681.3
    acetonitrile 2798.15
    DMF 2517.21
    toluene 976.13
    isobutanol 2458.64
    1,4-dioxane 3483.22
    methyl acetate 2547.56
    THF 4860.17
    2-butanone 3002.36
    n-pentanol 1632.29
    sec-butanol 2796.87
    n-hexane 170.31
    ethylene glycol 417.07
    NMP 1786.66
    cyclohexane 519.7
    DMSO 2454.02
    n-butyl acetate 1877.27
    n-octanol 447.86
    chloroform 6026.27
    n-propyl acetate 1735.59
    acetic acid 2482.59
    dichloromethane 5716.08
    cyclohexanone 3876.9
    propylene glycol 808.68
    isopropyl acetate 2075.12
    DMAc 1690.9
    2-ethoxyethanol 2054.79
    isopentanol 2089.97
    n-heptane 72.38
    ethyl formate 1603.43
    1,2-dichloroethane 3757.43
    n-hexanol 1372.81
    2-methoxyethanol 3184.59
    isobutyl acetate 1043.31
    tetrachloromethane 648.58
    n-pentyl acetate 971.85
    transcutol 3940.45
    n-heptanol 427.71
    ethylbenzene 482.13
    MIBK 1357.73
    2-propoxyethanol 2011.01
    tert-butanol 2797.73
    MTBE 2763.68
    2-butoxyethanol 934.42
    propionic acid 1792.2
    o-xylene 494.43
    formic acid 654.39
    diethyl ether 2981.18
    m-xylene 550.48
    p-xylene 660.73
    chlorobenzene 1564.78
    dimethyl carbonate 556.62
    n-octane 34.87
    formamide 1008.4
    cyclopentanone 3245.88
    2-pentanone 2703.64
    anisole 1013.89
    cyclopentyl methyl ether 2014.88
    gamma-butyrolactone 3155.8
    1-methoxy-2-propanol 2234.84
    pyridine 3160.04
    3-pentanone 1546.44
    furfural 2102.78
    n-dodecane 32.57
    diethylene glycol 1345.88
    diisopropyl ether 722.53
    tert-amyl alcohol 2304.58
    acetylacetone 2264.53
    n-hexadecane 39.32
    acetophenone 932.82
    methyl propionate 1853.81
    isopentyl acetate 1599.47
    trichloroethylene 5618.01
    n-nonanol 382.24
    cyclohexanol 2202.95
    benzyl alcohol 946.9
    2-ethylhexanol 620.73
    isooctanol 377.99
    dipropyl ether 655.43
    1,2-dichlorobenzene 1245.81
    ethyl lactate 569.7
    propylene carbonate 1729.62
    n-methylformamide 1569.57
    2-pentanol 1924.81
    n-pentane 183.6
    1-propoxy-2-propanol 1292.94
    1-methoxy-2-propyl acetate 1434.91
    2-(2-methoxypropoxy) propanol 717.08
    mesitylene 342.57
    ε-caprolactone 2903.25
    p-cymene 256.32
    epichlorohydrin 4148.05
    1,1,1-trichloroethane 3105.44
    2-aminoethanol 1176.77
    morpholine-4-carbaldehyde 1928.38
    sulfolane 2444.8
    2,2,4-trimethylpentane 103.79
    2-methyltetrahydrofuran 3717.55
    n-hexyl acetate 1192.05
    isooctane 87.42
    2-(2-butoxyethoxy)ethanol 1121.85
    sec-butyl acetate 1215.73
    tert-butyl acetate 1644.26
    decalin 154.3
    glycerin 766.64
    diglyme 1932.75
    acrylic acid 1170.69
    isopropyl myristate 375.72
    n-butyric acid 2931.28
    acetyl acetate 1550.44
    di(2-ethylhexyl) phthalate 330.3
    ethyl propionate 1263.45
    nitromethane 3215.91
    1,2-diethoxyethane 1513.85
    benzonitrile 1272.96
    trioctyl phosphate 231.65
    1-bromopropane 2409.93
    gamma-valerolactone 3493.01
    n-decanol 258.93
    triethyl phosphate 342.3
    4-methyl-2-pentanol 800.46
    propionitrile 2144.64
    vinylene carbonate 1502.7
    1,1,2-trichlorotrifluoroethane 2264.87
    DMS 937.94
    cumene 306.28
    2-octanol 345.19
    2-hexanone 1539.11
    octyl acetate 457.19
    limonene 435.35
    1,2-dimethoxyethane 2731.0
    ethyl orthosilicate 331.03
    tributyl phosphate 299.37
    diacetone alcohol 1480.33
    N,N-dimethylaniline 524.05
    acrylonitrile 1982.42
    aniline 1237.84
    1,3-propanediol 1775.26
    bromobenzene 1735.5
    dibromomethane 3846.59
    1,1,2,2-tetrachloroethane 4457.95
    2-methyl-cyclohexyl acetate 679.3
    tetrabutyl urea 351.01
    diisobutyl methanol 355.01
    2-phenylethanol 859.77
    styrene 662.27
    dioctyl adipate 510.36
    dimethyl sulfate 659.66
    ethyl butyrate 907.72
    methyl lactate 744.75
    butyl lactate 653.74
    diethyl carbonate 614.45
    propanediol butyl ether 856.21
    triethyl orthoformate 564.38
    p-tert-butyltoluene 238.54
    methyl 4-tert-butylbenzoate 585.61
    morpholine 4661.55
    tert-butylamine 1653.66
    n-dodecanol 188.21
    dimethoxymethane 1797.59
    ethylene carbonate 1478.32
    cyrene 632.16
    2-ethoxyethyl acetate 1302.13
    2-ethylhexyl acetate 1138.04
    1,2,4-trichlorobenzene 1465.05
    4-methylpyridine 2532.15
    dibutyl ether 658.94
    2,6-dimethyl-4-heptanol 355.01
    DEF 1940.71
    dimethyl isosorbide 1016.05
    tetrachloroethylene 2721.59
    eugenol 566.06
    triacetin 873.28
    span 80 668.42
    1,4-butanediol 727.32
    1,1-dichloroethane 4037.6
    2-methyl-1-pentanol 1335.7
    methyl formate 1105.77
    2-methyl-1-butanol 1960.05
    n-decane 57.05
    butyronitrile 2506.51
    3,7-dimethyl-1-octanol 513.44
    1-chlorooctane 324.16
    1-chlorotetradecane 117.08
    n-nonane 53.72
    undecane 40.9
    tert-butylcyclohexane 125.17
    cyclooctane 98.34
    cyclopentanol 2201.45
    tetrahydropyran 4555.15
    tert-amyl methyl ether 1507.45
    2,5,8-trioxanonane 1146.92
    1-hexene 790.51
    2-isopropoxyethanol 1374.34
    2,2,2-trifluoroethanol 626.1
    methyl butyrate 1833.23

    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