1,3-Oxathiane, 2-ethyl-4,4-dimethyl-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    444880-09-5

    Molecular formula
    C8H16OS

    SMILES
    CCC1OCCC(S1)(C)C

  • Odor profile

    Fragrance
    Sulfurous 76.72%
    Herbal 74.76%
    Tropical 68.47%
    Green 55.06%
    Spicy 51.97%
    Black currant 47.67%
    Onion 46.51%
    Mint 46.18%
    Woody 45.96%
    Fruity 44.47%

     

    Flavor
    Green 85.1%
    Vegetable 51.08%
    Earthy 48.44%
    Sulfurous 41.08%
    Tropical 41.06%
    Minty 31.14%
    Raw 28.56%
    Burnt 27.04%
    Roasted 26.75%
    Pepper 26.58%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    6.05 (neutral)

    Molecular weight
    160.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    194°C

    Flash point

    • 65.22 ˚C est.

  • Synonyms

    • 1,3-Oxathiane, 2-ethyl-4,4-dimethyl-
    • 444880-09-5
    • DTXSID00889099
    • SCHEMBL6358565
    • MGCPAMUGCONVKI-UHFFFAOYSA-N
    • DTXCID601028368
    • 2-ethyl-4,4-dimethyl-1,3-oxathiane

  • Applications

    1,3-Oxathiane, 2-ethyl-4,4-dimethyl- (CAS 444880-09-5) is a cyclic heterocycle containing oxygen and sulfur that is primarily used as an intermediate and as a fragrance component in industrial and consumer applications. In perfumery and personal care, it may function as a fragrance material or odorant and/or a fixation agent to help stabilize and extend aroma in formulations. In industrial manufacturing it is used as an intermediate for synthesizing sulfur-containing aroma compounds or other useful derivatives. Given its heterocyclic ring and substituents, it may also serve as a building block or modifier in polymers/plastics and in coatings/inks, depending on formulation and application. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 812.63
    methanol 677.11
    isopropanol 899.44
    water 2.29
    ethyl acetate 1262.86
    n-propanol 893.58
    acetone 1367.75
    n-butanol 859.67
    acetonitrile 977.0
    DMF 1083.0
    toluene 953.28
    isobutanol 806.86
    1,4-dioxane 1953.1
    methyl acetate 1117.63
    THF 2369.29
    2-butanone 1333.37
    n-pentanol 517.75
    sec-butanol 899.54
    n-hexane 176.0
    ethylene glycol 198.97
    NMP 1195.49
    cyclohexane 477.81
    DMSO 993.87
    n-butyl acetate 1386.06
    n-octanol 662.01
    chloroform 3634.56
    n-propyl acetate 707.17
    acetic acid 831.46
    dichloromethane 2354.54
    cyclohexanone 2193.99
    propylene glycol 397.53
    isopropyl acetate 878.17
    DMAc 857.92
    2-ethoxyethanol 692.22
    isopentanol 762.58
    n-heptane 267.34
    ethyl formate 760.46
    1,2-dichloroethane 1344.41
    n-hexanol 1145.42
    2-methoxyethanol 1035.01
    isobutyl acetate 596.58
    tetrachloromethane 827.73
    n-pentyl acetate 838.5
    transcutol 2242.54
    n-heptanol 575.47
    ethylbenzene 404.47
    MIBK 780.57
    2-propoxyethanol 1369.27
    tert-butanol 1218.97
    MTBE 1159.23
    2-butoxyethanol 741.88
    propionic acid 883.58
    o-xylene 606.41
    formic acid 195.07
    diethyl ether 1014.79
    m-xylene 689.47
    p-xylene 569.85
    chlorobenzene 1278.83
    dimethyl carbonate 403.52
    n-octane 114.02
    formamide 228.98
    cyclopentanone 2071.36
    2-pentanone 1115.77
    anisole 786.25
    cyclopentyl methyl ether 1373.98
    gamma-butyrolactone 1971.83
    1-methoxy-2-propanol 1009.63
    pyridine 1481.5
    3-pentanone 879.39
    furfural 1744.2
    n-dodecane 98.7
    diethylene glycol 843.3
    diisopropyl ether 490.21
    tert-amyl alcohol 952.69
    acetylacetone 1175.42
    n-hexadecane 116.2
    acetophenone 707.77
    methyl propionate 869.34
    isopentyl acetate 1191.28
    trichloroethylene 2702.12
    n-nonanol 556.23
    cyclohexanol 1291.28
    benzyl alcohol 594.85
    2-ethylhexanol 746.62
    isooctanol 467.7
    dipropyl ether 826.83
    1,2-dichlorobenzene 1101.5
    ethyl lactate 379.34
    propylene carbonate 1358.7
    n-methylformamide 585.9
    2-pentanol 727.77
    n-pentane 207.11
    1-propoxy-2-propanol 1116.85
    1-methoxy-2-propyl acetate 1159.47
    2-(2-methoxypropoxy) propanol 676.84
    mesitylene 494.29
    ε-caprolactone 1834.36
    p-cymene 414.55
    epichlorohydrin 1897.61
    1,1,1-trichloroethane 2185.14
    2-aminoethanol 396.79
    morpholine-4-carbaldehyde 1416.78
    sulfolane 2044.12
    2,2,4-trimethylpentane 149.5
    2-methyltetrahydrofuran 1892.73
    n-hexyl acetate 1222.51
    isooctane 137.88
    2-(2-butoxyethoxy)ethanol 902.84
    sec-butyl acetate 576.71
    tert-butyl acetate 1034.42
    decalin 199.12
    glycerin 479.76
    diglyme 1497.93
    acrylic acid 690.27
    isopropyl myristate 487.47
    n-butyric acid 1291.37
    acetyl acetate 853.69
    di(2-ethylhexyl) phthalate 370.08
    ethyl propionate 586.02
    nitromethane 1227.12
    1,2-diethoxyethane 1016.78
    benzonitrile 1038.03
    trioctyl phosphate 319.54
    1-bromopropane 1011.46
    gamma-valerolactone 2342.68
    n-decanol 401.88
    triethyl phosphate 368.85
    4-methyl-2-pentanol 469.03
    propionitrile 983.9
    vinylene carbonate 1261.65
    1,1,2-trichlorotrifluoroethane 1314.92
    DMS 728.1
    cumene 307.34
    2-octanol 482.51
    2-hexanone 762.38
    octyl acetate 604.4
    limonene 680.9
    1,2-dimethoxyethane 1117.0
    ethyl orthosilicate 370.08
    tributyl phosphate 390.54
    diacetone alcohol 938.36
    N,N-dimethylaniline 482.98
    acrylonitrile 974.28
    aniline 939.0
    1,3-propanediol 612.59
    bromobenzene 1378.0
    dibromomethane 1682.76
    1,1,2,2-tetrachloroethane 2305.08
    2-methyl-cyclohexyl acetate 692.92
    tetrabutyl urea 438.96
    diisobutyl methanol 445.86
    2-phenylethanol 822.91
    styrene 501.34
    dioctyl adipate 562.87
    dimethyl sulfate 580.38
    ethyl butyrate 796.28
    methyl lactate 490.73
    butyl lactate 624.99
    diethyl carbonate 506.4
    propanediol butyl ether 816.32
    triethyl orthoformate 585.47
    p-tert-butyltoluene 439.02
    methyl 4-tert-butylbenzoate 713.72
    morpholine 1807.08
    tert-butylamine 826.61
    n-dodecanol 310.67
    dimethoxymethane 792.11
    ethylene carbonate 1108.56
    cyrene 583.86
    2-ethoxyethyl acetate 932.18
    2-ethylhexyl acetate 990.74
    1,2,4-trichlorobenzene 1311.3
    4-methylpyridine 1515.97
    dibutyl ether 736.83
    2,6-dimethyl-4-heptanol 445.86
    DEF 905.48
    dimethyl isosorbide 1099.1
    tetrachloroethylene 1455.82
    eugenol 613.2
    triacetin 925.06
    span 80 705.71
    1,4-butanediol 278.17
    1,1-dichloroethane 1837.9
    2-methyl-1-pentanol 450.35
    methyl formate 558.01
    2-methyl-1-butanol 752.99
    n-decane 171.9
    butyronitrile 1091.79
    3,7-dimethyl-1-octanol 633.69
    1-chlorooctane 566.11
    1-chlorotetradecane 234.09
    n-nonane 177.98
    undecane 124.31
    tert-butylcyclohexane 198.02
    cyclooctane 203.96
    cyclopentanol 1092.08
    tetrahydropyran 2091.5
    tert-amyl methyl ether 842.5
    2,5,8-trioxanonane 957.73
    1-hexene 451.84
    2-isopropoxyethanol 589.75
    2,2,2-trifluoroethanol 387.7
    methyl butyrate 733.99

    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