2-Ethyl-4-methyl-1,3-oxathiane

Overview IFRA Request a quote

  • Identifiers

    Molecular formula
    C7H14OS

    SMILES
    CCC1OCCC(S1)C

  • Odor profile

    Fragrance
    Fruity 85.26%
    Green 72.46%
    Tropical 68.85%
    Sulfurous 56.5%
    Floral 48.3%
    Onion 45.68%
    Woody 42.2%
    Sweet 38.27%
    Vegetable 37.34%
    Herbal 36.48%

     

    Flavor
    Green 70.65%
    Vegetable 49.12%
    Tropical 45.77%
    Sulfurous 42.84%
    Pineapple 30.17%
    Earthy 29.45%
    Roasted 29.18%
    Metallic 25.74%
    Onion 25.66%
    Caramel 25.46%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    5.71 (weak acid)

    Molecular weight
    146.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    183°C

    Flash point

    • 57.01 ˚C est.

  • Synonyms

    • SCHEMBL2678282
    • MWNWJZRRJZCLTB-UHFFFAOYSA-N
    • 2-ethyl-4-methyl-1,3-oxathiane

  • Applications

    2-Ethyl-4-methyl-1,3-oxathiane is a sulfur- and oxygen-containing heterocycle that is primarily used as an intermediate in organic synthesis to access more complex sulfur- and oxygen-containing compounds. It can function as a carbonyl protecting group in cyclic acetal form, assisting in protecting aldehydes or ketones during multistep syntheses. As a useful scaffold, it is employed as a precursor or scaffold for pharmaceutical and agrochemical research involving sulfur- and oxygen-containing heterocycles. In the fragrance sector, it may be considered as an odorant ingredient or fragrance scaffold due to its sulfur-containing ring. It may also be explored as a precursor for specialty chemicals or materials in polymer or coatings-related chemistry, depending on formulation goals and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2232.08
    methanol 1906.53
    isopropanol 1716.33
    water 2.14
    ethyl acetate 1979.56
    n-propanol 1788.54
    acetone 2881.75
    n-butanol 1606.33
    acetonitrile 2530.05
    DMF 1739.85
    toluene 1257.27
    isobutanol 1283.05
    1,4-dioxane 3521.3
    methyl acetate 1707.08
    THF 3798.08
    2-butanone 2114.46
    n-pentanol 955.07
    sec-butanol 1343.44
    n-hexane 185.56
    ethylene glycol 358.62
    NMP 1742.64
    cyclohexane 551.35
    DMSO 2709.32
    n-butyl acetate 1971.37
    n-octanol 679.38
    chloroform 6411.5
    n-propyl acetate 1174.64
    acetic acid 1839.78
    dichloromethane 4969.19
    cyclohexanone 3505.26
    propylene glycol 553.27
    isopropyl acetate 1188.75
    DMAc 1158.17
    2-ethoxyethanol 1290.87
    isopentanol 1194.58
    n-heptane 247.37
    ethyl formate 1344.68
    1,2-dichloroethane 2584.61
    n-hexanol 1384.47
    2-methoxyethanol 1947.74
    isobutyl acetate 739.3
    tetrachloromethane 1290.91
    n-pentyl acetate 1144.2
    transcutol 3725.94
    n-heptanol 618.18
    ethylbenzene 438.6
    MIBK 1003.34
    2-propoxyethanol 1880.98
    tert-butanol 1690.32
    MTBE 1571.66
    2-butoxyethanol 975.3
    propionic acid 1478.4
    o-xylene 631.45
    formic acid 413.74
    diethyl ether 1756.45
    m-xylene 748.63
    p-xylene 585.39
    chlorobenzene 1861.23
    dimethyl carbonate 418.22
    n-octane 101.04
    formamide 539.81
    cyclopentanone 3038.73
    2-pentanone 1812.13
    anisole 935.3
    cyclopentyl methyl ether 1857.02
    gamma-butyrolactone 2948.9
    1-methoxy-2-propanol 1453.54
    pyridine 2830.21
    3-pentanone 1203.93
    furfural 2877.05
    n-dodecane 84.36
    diethylene glycol 1191.75
    diisopropyl ether 536.56
    tert-amyl alcohol 1266.26
    acetylacetone 1768.16
    n-hexadecane 100.01
    acetophenone 869.39
    methyl propionate 1137.45
    isopentyl acetate 1440.81
    trichloroethylene 5008.09
    n-nonanol 540.87
    cyclohexanol 1682.44
    benzyl alcohol 814.15
    2-ethylhexanol 783.74
    isooctanol 500.29
    dipropyl ether 1053.08
    1,2-dichlorobenzene 1439.35
    ethyl lactate 442.48
    propylene carbonate 1714.59
    n-methylformamide 1165.92
    2-pentanol 1068.23
    n-pentane 230.61
    1-propoxy-2-propanol 1392.49
    1-methoxy-2-propyl acetate 1287.68
    2-(2-methoxypropoxy) propanol 771.05
    mesitylene 475.82
    ε-caprolactone 2631.87
    p-cymene 418.14
    epichlorohydrin 3147.39
    1,1,1-trichloroethane 3330.3
    2-aminoethanol 728.05
    morpholine-4-carbaldehyde 2232.1
    sulfolane 3127.4
    2,2,4-trimethylpentane 135.77
    2-methyltetrahydrofuran 3024.83
    n-hexyl acetate 1361.62
    isooctane 120.7
    2-(2-butoxyethoxy)ethanol 1094.41
    sec-butyl acetate 764.08
    tert-butyl acetate 1225.63
    decalin 187.96
    glycerin 670.88
    diglyme 2138.21
    acrylic acid 1133.54
    isopropyl myristate 495.26
    n-butyric acid 2278.08
    acetyl acetate 1272.68
    di(2-ethylhexyl) phthalate 385.01
    ethyl propionate 783.73
    nitromethane 2615.8
    1,2-diethoxyethane 1711.36
    benzonitrile 1713.92
    trioctyl phosphate 311.41
    1-bromopropane 1739.11
    gamma-valerolactone 3682.2
    n-decanol 389.7
    triethyl phosphate 399.58
    4-methyl-2-pentanol 553.79
    propionitrile 1869.59
    vinylene carbonate 1681.78
    1,1,2-trichlorotrifluoroethane 1858.84
    DMS 755.58
    cumene 308.22
    2-octanol 488.27
    2-hexanone 1135.45
    octyl acetate 609.27
    limonene 719.65
    1,2-dimethoxyethane 1977.23
    ethyl orthosilicate 396.36
    tributyl phosphate 408.72
    diacetone alcohol 1096.24
    N,N-dimethylaniline 519.64
    acrylonitrile 2039.91
    aniline 1380.98
    1,3-propanediol 1143.98
    bromobenzene 2088.21
    dibromomethane 3443.77
    1,1,2,2-tetrachloroethane 3646.66
    2-methyl-cyclohexyl acetate 748.32
    tetrabutyl urea 469.95
    diisobutyl methanol 471.85
    2-phenylethanol 918.7
    styrene 649.35
    dioctyl adipate 612.95
    dimethyl sulfate 644.45
    ethyl butyrate 1085.7
    methyl lactate 535.39
    butyl lactate 715.94
    diethyl carbonate 646.66
    propanediol butyl ether 952.81
    triethyl orthoformate 704.55
    p-tert-butyltoluene 401.49
    methyl 4-tert-butylbenzoate 704.63
    morpholine 3221.74
    tert-butylamine 1111.91
    n-dodecanol 301.3
    dimethoxymethane 1250.41
    ethylene carbonate 1484.15
    cyrene 655.37
    2-ethoxyethyl acetate 1292.29
    2-ethylhexyl acetate 1133.31
    1,2,4-trichlorobenzene 1702.23
    4-methylpyridine 2625.63
    dibutyl ether 976.18
    2,6-dimethyl-4-heptanol 471.85
    DEF 1473.19
    dimethyl isosorbide 1296.05
    tetrachloroethylene 2440.1
    eugenol 678.32
    triacetin 940.57
    span 80 805.69
    1,4-butanediol 500.35
    1,1-dichloroethane 3203.99
    2-methyl-1-pentanol 735.35
    methyl formate 967.86
    2-methyl-1-butanol 1152.46
    n-decane 151.04
    butyronitrile 2176.24
    3,7-dimethyl-1-octanol 657.85
    1-chlorooctane 583.63
    1-chlorotetradecane 229.25
    n-nonane 158.9
    undecane 107.44
    tert-butylcyclohexane 178.33
    cyclooctane 179.66
    cyclopentanol 1611.35
    tetrahydropyran 3372.47
    tert-amyl methyl ether 1016.12
    2,5,8-trioxanonane 1227.57
    1-hexene 617.58
    2-isopropoxyethanol 927.62
    2,2,2-trifluoroethanol 541.99
    methyl butyrate 1118.36

    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