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

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  • Identifiers

    CAS number
    2765-04-0

    Molecular formula
    C6H12S3

    SMILES
    CC1SC(SC(S1)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 78.6%
    Meaty 68.22%
    Onion 53.16%
    Roasted 46.11%
    Alliaceous 43.08%
    Garlic 41.43%
    Savory 37.6%
    Cooked 36.9%
    Beefy 34.76%
    Burnt 29.35%

     

    Flavor
    Sulfurous 63.24%
    Meaty 43.83%
    Roasted 39.23%
    Vegetable 37.09%
    Alliaceous 35.9%
    Onion 34.56%
    Sulfur 32.32%
    Green 28.24%
    Sulfury 27.75%
    Cabbage 27.19%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    4.76 (weak acid)

    Molecular weight
    180.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Melting point expt.

    • 101 °C

    Boiling point

    • 246.00 °C. @ 760.00 mm Hg

    Flash point

    • 109.35 ˚C est.

  • Synonyms

    • 2,4,6-TRIMETHYL-1,3,5-TRITHIANE
    • Trithioacetaldehyde
    • 2765-04-0
    • Thioacetaldehyde trimer
    • 23769-39-3
    • alpha-Trithioacetaldehyde
    • 1,3,5-Trithiane, 2,4,6-trimethyl-
    • 2,4,6-Trimethyl-s-trithiane
    • beta-Trithioacetaldehyde
    • s-Trithiane, 2,4,6-trimethyl-
    • UNII-C6MG282Q6S
    • Thioacetaldehyde cyclic trimer
    • 1,3,5-Trimethyl-S-trithiane
    • K8GLL4NEZI
    • (2alpha,4alpha,6alpha)-2,4,6-Trimethyl-1,3,5-trithiane
    • 1,3,5-Trimethyl-2,4,6-trithiane
    • cis-2,4,6-Trimethyl-1,3,5-trithiane
    • 4HQ3RWP831
    • C6MG282Q6S
    • cis,cis-2,4,6-Trimethyl-1,3,5-trithiane
    • 23769-40-6
    • DTXSID20863018
    • S-Trithiane, 2,4,6-trimethyl-, cis-2,4,cis-2,6-
    • NSC 227897
    • NSC-227897
    • 1,3,5-Trithiane, 2,4,6-trimethyl, #1
    • 1,3,5-Trithiane, 2,4,6-trimethyl, #2
    • TRANS-2,4,6-TRIMETHYL-1,3,5-TRITHIANE
    • UNII-K8GLL4NEZI
    • UNII-4HQ3RWP831
    • Thioacetaldehyde beta-form [MI]
    • EINECS 245-870-4
    • beta-2,4,6-Trimethyl-1,3,5-trithiane
    • 1,5-Trimethyl-s-trithiane
    • 2,6-Trimethyl-s-trithiane
    • s-Trithiane,4,6-trimethyl-
    • SCHEMBL1641407
    • .BETA.-TRITHIOACETALDEHYDE
    • DTXCID90811703
    • CHEBI:169269
    • .ALPHA.-TRITHIOACETALDEHYDE
    • 2,6-Trimethyl-1,3,5-trithiane
    • DTXSID901030914
    • 1,3,5-Trithiane, 2,4,6-trimethyl-, (2alpha,4alpha,6alpha)-
    • 2E,6E-Trimethyl-1,3,5-trithiane
    • NSC227897
    • 1,5-Trithiane, 2,4,6-trimethyl-
    • AKOS024337231
    • 2E,4E,6E-Trimethyl-1,3,5-trithiane
    • 2E, 4E,6E-Trimethyl-1,3,5-trithiane
    • THIOACETALDEHYDE .BETA.-FORM [MI]
    • DB-239485
    • NS00051634
    • NS00126699
    • THIOACETALDEHYDE .ALPHA.- FORM [MI]
    • .ALPHA.-2,4,6-TRIMETHYL-1,3,5-TRITHIANE
    • .BETA.-2,4,6-TRIMETHYL-1,3,5-TRITHIANE
    • 2,4,6-Trimethyl-S-trithiane (trithioacetaldehyde)
    • Q27259604
    • Q27282085
    • 1,3,5-TRITHIANE, 2,4,6-TRIMETHYL-, (2.ALPHA.,4.ALPHA.,6.ALPHA.)-
    • 1,3,5-TRITHIANE, 2,4,6-TRIMETHYL-, (2.ALPHA.,4.ALPHA.,6.BETA.)-
    • 668-690-1

  • Applications

    2,4,6-Trimethyl-1,3,5-trithiane (CAS 2765-04-0) is primarily a building block and intermediate in organic synthesis, enabling introduction of sulfur functionality and providing a thioacetal-containing motif for advanced transformations to sulfur-containing derivatives; it is also used as a precursor for sulfur-containing heterocycles and related scaffolds; in materials and polymer chemistry, it can be incorporated into polymer networks as thioacetal functionality or used as a precursor to sulfur-containing monomers; in fragrance research, it is explored as a potential odor-active component or fragrance fixative in developing formulas; in industrial synthesis, it serves as a general intermediate in sulfur chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 107.73
    methanol 90.16
    isopropanol 91.4
    water 0.7
    ethyl acetate 461.48
    n-propanol 109.22
    acetone 444.9
    n-butanol 118.31
    acetonitrile 224.77
    DMF 379.07
    toluene 377.88
    isobutanol 86.95
    1,4-dioxane 702.61
    methyl acetate 353.64
    THF 1321.99
    2-butanone 366.51
    n-pentanol 81.71
    sec-butanol 95.73
    n-hexane 49.98
    ethylene glycol 24.71
    NMP 834.63
    cyclohexane 149.16
    DMSO 340.5
    n-butyl acetate 506.89
    n-octanol 120.35
    chloroform 894.54
    n-propyl acetate 272.11
    acetic acid 224.4
    dichloromethane 735.47
    cyclohexanone 838.57
    propylene glycol 34.74
    isopropyl acetate 320.01
    DMAc 347.42
    2-ethoxyethanol 152.94
    isopentanol 104.27
    n-heptane 94.96
    ethyl formate 270.76
    1,2-dichloroethane 468.89
    n-hexanol 181.98
    2-methoxyethanol 244.3
    isobutyl acetate 200.44
    tetrachloromethane 260.03
    n-pentyl acetate 316.51
    transcutol 442.88
    n-heptanol 117.94
    ethylbenzene 140.92
    MIBK 258.83
    2-propoxyethanol 313.4
    tert-butanol 134.31
    MTBE 230.28
    2-butoxyethanol 198.73
    propionic acid 176.52
    o-xylene 214.0
    formic acid 52.39
    diethyl ether 335.27
    m-xylene 258.67
    p-xylene 181.3
    chlorobenzene 479.88
    dimethyl carbonate 198.88
    n-octane 37.08
    formamide 95.09
    cyclopentanone 1072.9
    2-pentanone 381.11
    anisole 314.67
    cyclopentyl methyl ether 633.16
    gamma-butyrolactone 1147.8
    1-methoxy-2-propanol 200.93
    pyridine 576.05
    3-pentanone 338.95
    furfural 911.64
    n-dodecane 27.34
    diethylene glycol 178.95
    diisopropyl ether 165.26
    tert-amyl alcohol 118.6
    acetylacetone 529.6
    n-hexadecane 33.48
    acetophenone 289.16
    methyl propionate 331.42
    isopentyl acetate 423.99
    trichloroethylene 922.4
    n-nonanol 114.66
    cyclohexanol 232.04
    benzyl alcohol 171.65
    2-ethylhexanol 168.98
    isooctanol 100.52
    dipropyl ether 329.57
    1,2-dichlorobenzene 447.62
    ethyl lactate 111.53
    propylene carbonate 670.52
    n-methylformamide 201.27
    2-pentanol 96.51
    n-pentane 54.5
    1-propoxy-2-propanol 276.56
    1-methoxy-2-propyl acetate 465.33
    2-(2-methoxypropoxy) propanol 189.39
    mesitylene 188.68
    ε-caprolactone 711.15
    p-cymene 168.89
    epichlorohydrin 894.63
    1,1,1-trichloroethane 698.01
    2-aminoethanol 50.39
    morpholine-4-carbaldehyde 656.51
    sulfolane 1127.48
    2,2,4-trimethylpentane 33.77
    2-methyltetrahydrofuran 838.36
    n-hexyl acetate 364.14
    isooctane 31.67
    2-(2-butoxyethoxy)ethanol 234.28
    sec-butyl acetate 206.36
    tert-butyl acetate 386.99
    decalin 66.77
    glycerin 60.16
    diglyme 505.46
    acrylic acid 163.99
    isopropyl myristate 172.36
    n-butyric acid 283.4
    acetyl acetate 429.95
    di(2-ethylhexyl) phthalate 135.93
    ethyl propionate 243.54
    nitromethane 472.58
    1,2-diethoxyethane 348.9
    benzonitrile 324.37
    trioctyl phosphate 107.05
    1-bromopropane 300.43
    gamma-valerolactone 1069.65
    n-decanol 85.65
    triethyl phosphate 190.72
    4-methyl-2-pentanol 70.0
    propionitrile 197.86
    vinylene carbonate 582.64
    1,1,2-trichlorotrifluoroethane 443.35
    DMS 295.57
    cumene 103.32
    2-octanol 91.42
    2-hexanone 251.67
    octyl acetate 205.11
    limonene 262.7
    1,2-dimethoxyethane 345.58
    ethyl orthosilicate 185.51
    tributyl phosphate 141.05
    diacetone alcohol 256.65
    N,N-dimethylaniline 199.35
    acrylonitrile 234.93
    aniline 293.57
    1,3-propanediol 93.3
    bromobenzene 543.68
    dibromomethane 523.38
    1,1,2,2-tetrachloroethane 644.21
    2-methyl-cyclohexyl acetate 311.29
    tetrabutyl urea 175.87
    diisobutyl methanol 131.43
    2-phenylethanol 245.14
    styrene 185.66
    dioctyl adipate 218.29
    dimethyl sulfate 293.89
    ethyl butyrate 353.37
    methyl lactate 139.17
    butyl lactate 179.31
    diethyl carbonate 242.94
    propanediol butyl ether 128.04
    triethyl orthoformate 287.63
    p-tert-butyltoluene 181.89
    methyl 4-tert-butylbenzoate 305.27
    morpholine 591.46
    tert-butylamine 92.72
    n-dodecanol 68.42
    dimethoxymethane 377.77
    ethylene carbonate 501.5
    cyrene 276.58
    2-ethoxyethyl acetate 388.34
    2-ethylhexyl acetate 398.81
    1,2,4-trichlorobenzene 492.12
    4-methylpyridine 574.04
    dibutyl ether 228.67
    2,6-dimethyl-4-heptanol 131.43
    DEF 379.66
    dimethyl isosorbide 533.69
    tetrachloroethylene 455.41
    eugenol 226.07
    triacetin 323.82
    span 80 199.24
    1,4-butanediol 41.22
    1,1-dichloroethane 474.66
    2-methyl-1-pentanol 79.71
    methyl formate 219.58
    2-methyl-1-butanol 101.51
    n-decane 47.15
    butyronitrile 224.19
    3,7-dimethyl-1-octanol 126.78
    1-chlorooctane 151.83
    1-chlorotetradecane 68.54
    n-nonane 46.86
    undecane 34.44
    tert-butylcyclohexane 56.82
    cyclooctane 73.52
    cyclopentanol 276.55
    tetrahydropyran 660.51
    tert-amyl methyl ether 216.36
    2,5,8-trioxanonane 361.44
    1-hexene 104.29
    2-isopropoxyethanol 129.7
    2,2,2-trifluoroethanol 135.76
    methyl butyrate 292.58

    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