2,4,6-Triethyl-1,3,5-oxadithiane

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  • Identifiers

    CAS number
    53897-57-7

    Molecular formula
    C9H18OS2

    SMILES
    CCC1OC(SC(S1)CC)CC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 65.88%
    Fruity 52.34%
    Onion 52.24%
    Tropical 45.52%
    Alliaceous 41.23%
    Green 40.69%
    Garlic 37.73%
    Vegetable 35.25%
    Meaty 34.34%
    Fatty 33.77%

     

    Flavor
    Green 59.14%
    Sulfurous 52.41%
    Vegetable 39.12%
    Tropical 39.1%
    Onion 28.49%
    Roasted 28.24%
    Metallic 27.2%
    Earthy 25.38%
    Alliaceous 24.33%
    Meaty 22.77%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    5.16 (weak acid)

    Molecular weight
    206.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    244°C

    Flash point

    • 99.63 ˚C est.

  • Synonyms

    • 2,4,6-Triethyl-1,3,5-oxadithiane
    • 53897-57-7
    • RefChem:245767
    • CHEBI:174029
    • DTXSID601301093
    • 53897-57-7

  • Applications

    2,4,6-Triethyl-1,3,5-oxadithiane (CAS 53897-57-7) is primarily used as an organic synthesis intermediate, notably as a carbonyl-protecting (masked aldehyde) unit in multi-step sequences, enabling umpolung-type chemistry. It serves as a versatile building block for constructing heterocycles and functionalized scaffolds in pharmaceutical and agrochemical research, as well as in general fine-chemical manufacturing. It may also act as a precursor for specialty polymers or crosslinkable materials after appropriate functionalization and is sometimes evaluated for use in coatings or inks as a robust intermediate, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 342.34
    methanol 273.7
    isopropanol 339.06
    water 0.39
    ethyl acetate 837.17
    n-propanol 377.94
    acetone 1211.29
    n-butanol 370.11
    acetonitrile 675.24
    DMF 1530.77
    toluene 918.8
    isobutanol 349.11
    1,4-dioxane 1394.05
    methyl acetate 931.67
    THF 2111.45
    2-butanone 1060.41
    n-pentanol 307.72
    sec-butanol 383.33
    n-hexane 81.54
    ethylene glycol 88.78
    NMP 1976.21
    cyclohexane 324.73
    DMSO 1481.45
    n-butyl acetate 1107.38
    n-octanol 391.07
    chloroform 3836.13
    n-propyl acetate 714.18
    acetic acid 520.1
    dichloromethane 3560.93
    cyclohexanone 2335.04
    propylene glycol 141.68
    isopropyl acetate 579.07
    DMAc 1239.16
    2-ethoxyethanol 407.3
    isopentanol 328.23
    n-heptane 153.72
    ethyl formate 757.87
    1,2-dichloroethane 1859.85
    n-hexanol 435.6
    2-methoxyethanol 583.47
    isobutyl acetate 496.75
    tetrachloromethane 800.82
    n-pentyl acetate 917.88
    transcutol 1037.6
    n-heptanol 318.99
    ethylbenzene 444.16
    MIBK 491.84
    2-propoxyethanol 583.0
    tert-butanol 410.37
    MTBE 496.78
    2-butoxyethanol 454.1
    propionic acid 519.47
    o-xylene 579.79
    formic acid 86.39
    diethyl ether 494.6
    m-xylene 565.92
    p-xylene 666.55
    chlorobenzene 1621.23
    dimethyl carbonate 362.96
    n-octane 85.86
    formamide 180.26
    cyclopentanone 2509.3
    2-pentanone 805.12
    anisole 752.78
    cyclopentyl methyl ether 935.47
    gamma-butyrolactone 2522.14
    1-methoxy-2-propanol 480.36
    pyridine 1969.0
    3-pentanone 713.97
    furfural 2378.22
    n-dodecane 83.49
    diethylene glycol 350.45
    diisopropyl ether 216.43
    tert-amyl alcohol 398.89
    acetylacetone 1084.1
    n-hexadecane 98.98
    acetophenone 926.97
    methyl propionate 703.79
    isopentyl acetate 900.64
    trichloroethylene 4061.5
    n-nonanol 352.84
    cyclohexanol 683.95
    benzyl alcohol 618.3
    2-ethylhexanol 389.66
    isooctanol 289.54
    dipropyl ether 512.49
    1,2-dichlorobenzene 1569.56
    ethyl lactate 308.46
    propylene carbonate 1590.96
    n-methylformamide 604.81
    2-pentanol 271.04
    n-pentane 88.0
    1-propoxy-2-propanol 545.83
    1-methoxy-2-propyl acetate 784.89
    2-(2-methoxypropoxy) propanol 450.6
    mesitylene 405.43
    ε-caprolactone 1890.54
    p-cymene 443.55
    epichlorohydrin 2195.01
    1,1,1-trichloroethane 2237.8
    2-aminoethanol 161.85
    morpholine-4-carbaldehyde 1668.44
    sulfolane 2977.19
    2,2,4-trimethylpentane 70.01
    2-methyltetrahydrofuran 1489.71
    n-hexyl acetate 1028.58
    isooctane 51.98
    2-(2-butoxyethoxy)ethanol 545.27
    sec-butyl acetate 469.47
    tert-butyl acetate 604.16
    decalin 151.45
    glycerin 192.97
    diglyme 1192.01
    acrylic acid 498.46
    isopropyl myristate 453.62
    n-butyric acid 725.45
    acetyl acetate 698.14
    di(2-ethylhexyl) phthalate 400.25
    ethyl propionate 549.96
    nitromethane 1072.09
    1,2-diethoxyethane 740.09
    benzonitrile 1468.79
    trioctyl phosphate 319.35
    1-bromopropane 992.38
    gamma-valerolactone 2699.25
    n-decanol 268.27
    triethyl phosphate 409.5
    4-methyl-2-pentanol 184.31
    propionitrile 667.71
    vinylene carbonate 1643.9
    1,1,2-trichlorotrifluoroethane 1302.2
    DMS 746.82
    cumene 307.62
    2-octanol 312.46
    2-hexanone 690.5
    octyl acetate 546.46
    limonene 610.66
    1,2-dimethoxyethane 958.67
    ethyl orthosilicate 361.09
    tributyl phosphate 396.1
    diacetone alcohol 513.98
    N,N-dimethylaniline 494.41
    acrylonitrile 912.37
    aniline 759.82
    1,3-propanediol 270.8
    bromobenzene 2003.05
    dibromomethane 2331.65
    1,1,2,2-tetrachloroethane 2909.53
    2-methyl-cyclohexyl acetate 695.09
    tetrabutyl urea 521.37
    diisobutyl methanol 273.08
    2-phenylethanol 647.2
    styrene 642.41
    dioctyl adipate 623.98
    dimethyl sulfate 619.45
    ethyl butyrate 827.06
    methyl lactate 337.98
    butyl lactate 545.64
    diethyl carbonate 588.34
    propanediol butyl ether 437.74
    triethyl orthoformate 569.73
    p-tert-butyltoluene 404.52
    methyl 4-tert-butylbenzoate 684.75
    morpholine 1310.92
    tert-butylamine 273.62
    n-dodecanol 217.72
    dimethoxymethane 754.41
    ethylene carbonate 1335.14
    cyrene 556.95
    2-ethoxyethyl acetate 925.49
    2-ethylhexyl acetate 811.47
    1,2,4-trichlorobenzene 1775.05
    4-methylpyridine 2040.82
    dibutyl ether 585.2
    2,6-dimethyl-4-heptanol 273.08
    DEF 916.31
    dimethyl isosorbide 975.53
    tetrachloroethylene 1822.15
    eugenol 610.08
    triacetin 856.96
    span 80 525.2
    1,4-butanediol 154.46
    1,1-dichloroethane 1806.81
    2-methyl-1-pentanol 295.8
    methyl formate 602.3
    2-methyl-1-butanol 334.3
    n-decane 127.73
    butyronitrile 741.59
    3,7-dimethyl-1-octanol 382.8
    1-chlorooctane 460.61
    1-chlorotetradecane 216.71
    n-nonane 125.16
    undecane 99.49
    tert-butylcyclohexane 115.8
    cyclooctane 120.81
    cyclopentanol 764.26
    tetrahydropyran 1350.96
    tert-amyl methyl ether 421.79
    2,5,8-trioxanonane 768.08
    1-hexene 264.84
    2-isopropoxyethanol 340.02
    2,2,2-trifluoroethanol 241.81
    methyl butyrate 845.73

    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