2,4,6-Trimethyl-1,3-dithiane

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  • Identifiers

    CAS number
    53538-27-5

    Molecular formula
    C7H14S2

    SMILES
    CC1CC(SC(S1)C)C

  • Odor profile

    Fragrance
    Sulfurous 76.08%
    Onion 52.27%
    Meaty 49.41%
    Alliaceous 43.03%
    Garlic 37.43%
    Tropical 30.96%
    Roasted 30.71%
    Savory 29.89%
    Vegetable 27.59%
    Cooked 26.37%

     

    Flavor
    Sulfurous 59.19%
    Green 45.15%
    Vegetable 40.69%
    Roasted 36.61%
    Meaty 35.75%
    Tropical 32.88%
    Onion 31.34%
    Alliaceous 30.75%
    Sulfury 27.72%
    Earthy 26.69%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    5.8 (weak acid)

    Molecular weight
    162.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    224°C

    Flash point

    • 83.53 ˚C est.

  • Synonyms

    • 2,4,6-trimethyl-1,3-dithiane
    • 53538-27-5
    • DTXSID80307600
    • NSC193347
    • SCHEMBL7931263
    • DTXCID60258727
    • NSC-193347

  • Applications

    2,4,6-Trimethyl-1,3-dithiane is primarily used in organic synthesis as a masked acetaldehyde equivalent and as a thioacetal protecting group. In practice, it enables carbon-carbon bond formation via deprotonation at the dithiane position followed by alkylation (Corey-Seebach-type strategies), supporting the construction of aldehyde-derived motifs for pharmaceutical and agrochemical development. It also serves as a versatile building block in medicinal and process chemistry to assemble complex carbon skeletons and access alcohols and related motifs after deprotection. Additionally, it can function as an intermediate in the preparation of functionalized monomers for polymers or advanced materials after deprotection. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 508.27
    methanol 397.89
    isopropanol 377.46
    water 0.59
    ethyl acetate 1150.87
    n-propanol 476.92
    acetone 1191.38
    n-butanol 518.04
    acetonitrile 650.61
    DMF 572.26
    toluene 841.17
    isobutanol 347.74
    1,4-dioxane 1632.46
    methyl acetate 839.94
    THF 2646.04
    2-butanone 968.76
    n-pentanol 299.24
    sec-butanol 377.75
    n-hexane 164.25
    ethylene glycol 60.45
    NMP 1058.32
    cyclohexane 458.64
    DMSO 629.89
    n-butyl acetate 1498.79
    n-octanol 340.36
    chloroform 1730.58
    n-propyl acetate 604.29
    acetic acid 504.42
    dichloromethane 1360.14
    cyclohexanone 1800.24
    propylene glycol 102.9
    isopropyl acetate 697.05
    DMAc 488.99
    2-ethoxyethanol 373.95
    isopentanol 408.09
    n-heptane 338.87
    ethyl formate 621.0
    1,2-dichloroethane 903.84
    n-hexanol 731.39
    2-methoxyethanol 634.28
    isobutyl acetate 413.38
    tetrachloromethane 490.1
    n-pentyl acetate 694.9
    transcutol 1395.43
    n-heptanol 350.07
    ethylbenzene 244.54
    MIBK 542.52
    2-propoxyethanol 907.32
    tert-butanol 472.11
    MTBE 723.11
    2-butoxyethanol 485.4
    propionic acid 432.66
    o-xylene 388.12
    formic acid 103.75
    diethyl ether 1132.69
    m-xylene 501.46
    p-xylene 311.48
    chlorobenzene 852.3
    dimethyl carbonate 262.27
    n-octane 98.68
    formamide 148.65
    cyclopentanone 1859.95
    2-pentanone 985.83
    anisole 469.55
    cyclopentyl methyl ether 1338.11
    gamma-butyrolactone 1815.5
    1-methoxy-2-propanol 511.02
    pyridine 1148.83
    3-pentanone 766.69
    furfural 1236.3
    n-dodecane 62.93
    diethylene glycol 427.19
    diisopropyl ether 412.16
    tert-amyl alcohol 419.92
    acetylacetone 944.65
    n-hexadecane 76.29
    acetophenone 397.29
    methyl propionate 693.29
    isopentyl acetate 1077.36
    trichloroethylene 1596.06
    n-nonanol 300.86
    cyclohexanol 737.54
    benzyl alcohol 295.42
    2-ethylhexanol 542.55
    isooctanol 274.18
    dipropyl ether 988.52
    1,2-dichlorobenzene 671.06
    ethyl lactate 192.12
    propylene carbonate 1042.34
    n-methylformamide 391.83
    2-pentanol 377.33
    n-pentane 196.12
    1-propoxy-2-propanol 826.49
    1-methoxy-2-propyl acetate 982.6
    2-(2-methoxypropoxy) propanol 369.67
    mesitylene 338.07
    ε-caprolactone 1450.28
    p-cymene 334.16
    epichlorohydrin 1504.39
    1,1,1-trichloroethane 1262.4
    2-aminoethanol 138.39
    morpholine-4-carbaldehyde 1034.49
    sulfolane 1484.4
    2,2,4-trimethylpentane 93.23
    2-methyltetrahydrofuran 1929.69
    n-hexyl acetate 800.65
    isooctane 85.71
    2-(2-butoxyethoxy)ethanol 532.7
    sec-butyl acetate 416.67
    tert-butyl acetate 739.77
    decalin 143.12
    glycerin 138.25
    diglyme 1027.67
    acrylic acid 320.04
    isopropyl myristate 322.79
    n-butyric acid 796.82
    acetyl acetate 769.04
    di(2-ethylhexyl) phthalate 235.65
    ethyl propionate 448.93
    nitromethane 813.6
    1,2-diethoxyethane 967.05
    benzonitrile 559.35
    trioctyl phosphate 197.91
    1-bromopropane 753.9
    gamma-valerolactone 1848.8
    n-decanol 218.01
    triethyl phosphate 288.87
    4-methyl-2-pentanol 222.73
    propionitrile 550.36
    vinylene carbonate 892.37
    1,1,2-trichlorotrifluoroethane 673.73
    DMS 432.09
    cumene 172.6
    2-octanol 251.31
    2-hexanone 583.86
    octyl acetate 396.43
    limonene 609.28
    1,2-dimethoxyethane 732.19
    ethyl orthosilicate 299.3
    tributyl phosphate 253.44
    diacetone alcohol 535.0
    N,N-dimethylaniline 270.2
    acrylonitrile 524.33
    aniline 599.77
    1,3-propanediol 279.25
    bromobenzene 984.12
    dibromomethane 1043.12
    1,1,2,2-tetrachloroethane 1131.44
    2-methyl-cyclohexyl acetate 549.37
    tetrabutyl urea 311.28
    diisobutyl methanol 327.72
    2-phenylethanol 496.88
    styrene 314.77
    dioctyl adipate 362.23
    dimethyl sulfate 331.66
    ethyl butyrate 785.71
    methyl lactate 235.25
    butyl lactate 372.8
    diethyl carbonate 444.83
    propanediol butyl ether 341.93
    triethyl orthoformate 546.03
    p-tert-butyltoluene 343.83
    methyl 4-tert-butylbenzoate 426.3
    morpholine 1459.51
    tert-butylamine 334.84
    n-dodecanol 169.91
    dimethoxymethane 686.56
    ethylene carbonate 841.37
    cyrene 363.96
    2-ethoxyethyl acetate 820.66
    2-ethylhexyl acetate 947.24
    1,2,4-trichlorobenzene 733.65
    4-methylpyridine 1184.22
    dibutyl ether 616.83
    2,6-dimethyl-4-heptanol 327.72
    DEF 767.51
    dimethyl isosorbide 818.97
    tetrachloroethylene 817.78
    eugenol 319.11
    triacetin 516.18
    span 80 392.45
    1,4-butanediol 100.82
    1,1-dichloroethane 1005.45
    2-methyl-1-pentanol 262.66
    methyl formate 382.4
    2-methyl-1-butanol 394.58
    n-decane 119.33
    butyronitrile 688.08
    3,7-dimethyl-1-octanol 336.76
    1-chlorooctane 367.43
    1-chlorotetradecane 146.22
    n-nonane 125.06
    undecane 83.42
    tert-butylcyclohexane 129.75
    cyclooctane 205.82
    cyclopentanol 671.53
    tetrahydropyran 1871.88
    tert-amyl methyl ether 558.74
    2,5,8-trioxanonane 648.11
    1-hexene 374.7
    2-isopropoxyethanol 312.36
    2,2,2-trifluoroethanol 207.69
    methyl butyrate 576.98

    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