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

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  • Identifiers

    CAS number
    53897-58-8

    Molecular formula
    C9H18S3

    SMILES
    CCC1SC(SC(S1)CC)CC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 72.79%
    Onion 56.71%
    Alliaceous 49.48%
    Roasted 46.96%
    Meaty 46.05%
    Garlic 44.48%
    Savory 40.47%
    Fatty 38.48%
    Cooked 36.69%
    Nutty 29.05%

     

    Flavor
    Sulfurous 61.54%
    Green 48.69%
    Onion 33.94%
    Tropical 33.05%
    Alliaceous 32.67%
    Vegetable 32.23%
    Roasted 28.47%
    Metallic 26.32%
    Meaty 26.06%
    Garlic 25.61%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    4.93 (weak acid)

    Molecular weight
    222.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    291°C

    Flash point

    • 136.39 ˚C est.

  • Synonyms

    • 2,4,6-TRIETHYL-1,3,5-TRITHIANE
    • 53897-58-8
    • RefChem:82114
    • PHQSYHLEPPMJSU-UHFFFAOYSA-N
    • SCHEMBL11820605
    • CHEBI:174133
    • DTXSID601305445
    • 53897-58-8

  • Applications

    2,4,6-Triethyl-1,3,5-trithiane (CAS 53897-58-8) is primarily used as a synthetic intermediate in organic chemistry. It acts as a masked carbonyl equivalent in routes that form aldehydes or ketones through desulfurization of the thioacetal, enabling sequential bond construction. It is also used as a starting material to prepare sulfur-containing building blocks and thioacetal derivatives for pharmaceutical and fine-chemical syntheses. In industrial manufacturing, it may be evaluated as a specialized reagent or precursor in polymer formulations or coatings where thioacetal functionality is advantageous, and it can serve as a stepping-stone toward more complex sulfur-containing motifs. Use is application-specific and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 74.06
    methanol 37.34
    isopropanol 83.41
    water 0.04
    ethyl acetate 420.01
    n-propanol 95.72
    acetone 653.7
    n-butanol 104.83
    acetonitrile 181.74
    DMF 1109.0
    toluene 564.17
    isobutanol 90.94
    1,4-dioxane 951.92
    methyl acetate 454.68
    THF 2028.05
    2-butanone 586.11
    n-pentanol 84.23
    sec-butanol 95.2
    n-hexane 42.68
    ethylene glycol 15.99
    NMP 1769.45
    cyclohexane 199.02
    DMSO 690.98
    n-butyl acetate 644.49
    n-octanol 147.45
    chloroform 1236.96
    n-propyl acetate 337.1
    acetic acid 126.44
    dichloromethane 1213.64
    cyclohexanone 1698.65
    propylene glycol 30.24
    isopropyl acetate 345.9
    DMAc 873.4
    2-ethoxyethanol 133.54
    isopentanol 100.98
    n-heptane 99.96
    ethyl formate 286.19
    1,2-dichloroethane 834.11
    n-hexanol 167.34
    2-methoxyethanol 202.86
    isobutyl acetate 277.15
    tetrachloromethane 306.1
    n-pentyl acetate 452.33
    transcutol 349.9
    n-heptanol 121.01
    ethylbenzene 229.7
    MIBK 329.16
    2-propoxyethanol 265.28
    tert-butanol 136.64
    MTBE 278.02
    2-butoxyethanol 184.5
    propionic acid 152.12
    o-xylene 347.47
    formic acid 14.01
    diethyl ether 274.72
    m-xylene 356.58
    p-xylene 352.95
    chlorobenzene 777.15
    dimethyl carbonate 248.93
    n-octane 54.38
    formamide 43.73
    cyclopentanone 2225.12
    2-pentanone 521.75
    anisole 416.92
    cyclopentyl methyl ether 844.78
    gamma-butyrolactone 1952.39
    1-methoxy-2-propanol 180.85
    pyridine 1096.26
    3-pentanone 492.67
    furfural 1378.78
    n-dodecane 46.88
    diethylene glycol 124.5
    diisopropyl ether 140.39
    tert-amyl alcohol 120.98
    acetylacetone 796.99
    n-hexadecane 58.59
    acetophenone 492.24
    methyl propionate 413.51
    isopentyl acetate 556.5
    trichloroethylene 1754.81
    n-nonanol 144.04
    cyclohexanol 271.98
    benzyl alcohol 248.7
    2-ethylhexanol 177.28
    isooctanol 113.88
    dipropyl ether 351.05
    1,2-dichlorobenzene 771.33
    ethyl lactate 131.16
    propylene carbonate 1048.55
    n-methylformamide 253.9
    2-pentanol 84.7
    n-pentane 43.5
    1-propoxy-2-propanol 263.51
    1-methoxy-2-propyl acetate 554.13
    2-(2-methoxypropoxy) propanol 218.31
    mesitylene 272.52
    ε-caprolactone 1152.76
    p-cymene 259.15
    epichlorohydrin 1412.0
    1,1,1-trichloroethane 1023.15
    2-aminoethanol 33.15
    morpholine-4-carbaldehyde 1199.4
    sulfolane 2443.07
    2,2,4-trimethylpentane 35.02
    2-methyltetrahydrofuran 1213.78
    n-hexyl acetate 512.84
    isooctane 29.67
    2-(2-butoxyethoxy)ethanol 251.57
    sec-butyl acetate 246.46
    tert-butyl acetate 443.52
    decalin 88.3
    glycerin 44.98
    diglyme 568.52
    acrylic acid 144.69
    isopropyl myristate 272.48
    n-butyric acid 236.22
    acetyl acetate 371.37
    di(2-ethylhexyl) phthalate 219.0
    ethyl propionate 297.69
    nitromethane 394.23
    1,2-diethoxyethane 393.06
    benzonitrile 561.98
    trioctyl phosphate 173.79
    1-bromopropane 421.68
    gamma-valerolactone 1959.18
    n-decanol 115.32
    triethyl phosphate 265.26
    4-methyl-2-pentanol 64.96
    propionitrile 209.34
    vinylene carbonate 871.15
    1,1,2-trichlorotrifluoroethane 607.04
    DMS 511.47
    cumene 155.05
    2-octanol 122.49
    2-hexanone 367.87
    octyl acetate 305.84
    limonene 390.63
    1,2-dimethoxyethane 467.22
    ethyl orthosilicate 232.39
    tributyl phosphate 219.58
    diacetone alcohol 325.28
    N,N-dimethylaniline 300.09
    acrylonitrile 279.86
    aniline 352.75
    1,3-propanediol 67.64
    bromobenzene 1044.04
    dibromomethane 776.17
    1,1,2,2-tetrachloroethane 1289.21
    2-methyl-cyclohexyl acetate 461.01
    tetrabutyl urea 337.94
    diisobutyl methanol 148.09
    2-phenylethanol 321.75
    styrene 321.63
    dioctyl adipate 373.38
    dimethyl sulfate 488.28
    ethyl butyrate 486.33
    methyl lactate 157.34
    butyl lactate 241.47
    diethyl carbonate 325.22
    propanediol butyl ether 139.7
    triethyl orthoformate 356.41
    p-tert-butyltoluene 265.69
    methyl 4-tert-butylbenzoate 428.37
    morpholine 848.32
    tert-butylamine 92.01
    n-dodecanol 96.58
    dimethoxymethane 523.07
    ethylene carbonate 699.8
    cyrene 387.73
    2-ethoxyethyl acetate 518.44
    2-ethylhexyl acetate 541.09
    1,2,4-trichlorobenzene 907.35
    4-methylpyridine 1030.98
    dibutyl ether 332.94
    2,6-dimethyl-4-heptanol 148.09
    DEF 635.72
    dimethyl isosorbide 750.67
    tetrachloroethylene 720.52
    eugenol 312.54
    triacetin 465.58
    span 80 256.26
    1,4-butanediol 39.21
    1,1-dichloroethane 710.0
    2-methyl-1-pentanol 84.22
    methyl formate 275.51
    2-methyl-1-butanol 95.51
    n-decane 75.38
    butyronitrile 244.12
    3,7-dimethyl-1-octanol 165.25
    1-chlorooctane 230.71
    1-chlorotetradecane 113.75
    n-nonane 73.55
    undecane 58.04
    tert-butylcyclohexane 68.93
    cyclooctane 87.93
    cyclopentanol 375.79
    tetrahydropyran 964.62
    tert-amyl methyl ether 247.53
    2,5,8-trioxanonane 420.5
    1-hexene 119.27
    2-isopropoxyethanol 121.42
    2,2,2-trifluoroethanol 71.17
    methyl butyrate 431.79

    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