4-Methyl-1,3-dithiane

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  • Identifiers

    CAS number
    52884-63-6

    Molecular formula
    C5H10S2

    SMILES
    CC1CCSCS1

  • Odor profile

    Fragrance
    Sulfurous 77.49%
    Onion 51.42%
    Alliaceous 50.41%
    Garlic 44.97%
    Meaty 38.09%
    Savory 29.72%
    Vegetable 27.45%
    Roasted 26.32%
    Tropical 24.33%
    Cooked 24.14%

     

    Flavor
    Sulfurous 59.19%
    Roasted 44.03%
    Alliaceous 43.46%
    Vegetable 42.04%
    Onion 36.49%
    Garlic 32.66%
    Green 32.52%
    Sulfur 32.43%
    Meaty 32.23%
    Savory 29.04%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    4.71 (weak acid)

    Molecular weight
    134.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    220°C

    Flash point

    • 74.11 ˚C est.

  • Synonyms

    • 4-Methyl-1,3-dithiane
    • 1,3-Dithiane, 4-methyl-
    • 52884-63-6
    • NSC-193346
    • NSC193346
    • 4-me-thyl-1,3-dithiane
    • SCHEMBL762970
    • DTXSID30307599
    • HAXRZEWLQORZFV-UHFFFAOYSA-N
    • 574C3N5HZ3

  • Applications

    4-Methyl-1,3-dithiane (CAS 52884-63-6) is widely used in organic synthesis as a masked aldehyde/ketone platform and as an acyl anion equivalent in umpolung reactions, enabling C–C bond formation through deprotonation, alkylation, and subsequent deprotection to reveal carbonyl functionality. It serves as a versatile building block for pharmaceutical and agrochemical intermediate synthesis, aiding the construction of extended carbon frameworks with controlled reactivity. It is also employed in natural product synthesis as a flexible handle for assembling complex motifs. In process chemistry, dithiane derivatives are prepared and used as stable, storable reagents to support multi-step sequences, while the dithiane protecting group provides compatibility with a range of reaction conditions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 329.96
    methanol 209.28
    isopropanol 234.32
    water 0.24
    ethyl acetate 698.78
    n-propanol 311.49
    acetone 755.07
    n-butanol 356.68
    acetonitrile 407.13
    DMF 306.15
    toluene 510.59
    isobutanol 207.58
    1,4-dioxane 1037.31
    methyl acetate 484.67
    THF 1407.75
    2-butanone 639.79
    n-pentanol 211.16
    sec-butanol 243.44
    n-hexane 54.08
    ethylene glycol 44.33
    NMP 350.42
    cyclohexane 183.62
    DMSO 481.09
    n-butyl acetate 900.26
    n-octanol 200.71
    chloroform 1428.61
    n-propyl acetate 377.46
    acetic acid 308.84
    dichloromethane 979.17
    cyclohexanone 980.3
    propylene glycol 80.72
    isopropyl acetate 369.9
    DMAc 253.13
    2-ethoxyethanol 288.73
    isopentanol 253.63
    n-heptane 139.36
    ethyl formate 343.87
    1,2-dichloroethane 640.91
    n-hexanol 431.8
    2-methoxyethanol 420.8
    isobutyl acetate 234.19
    tetrachloromethane 276.87
    n-pentyl acetate 366.56
    transcutol 1452.67
    n-heptanol 213.98
    ethylbenzene 147.82
    MIBK 294.94
    2-propoxyethanol 565.07
    tert-butanol 282.32
    MTBE 333.24
    2-butoxyethanol 324.29
    propionic acid 255.16
    o-xylene 230.1
    formic acid 52.89
    diethyl ether 609.19
    m-xylene 280.19
    p-xylene 179.3
    chlorobenzene 567.06
    dimethyl carbonate 143.16
    n-octane 42.09
    formamide 93.08
    cyclopentanone 946.81
    2-pentanone 606.72
    anisole 310.41
    cyclopentyl methyl ether 610.53
    gamma-butyrolactone 809.19
    1-methoxy-2-propanol 356.84
    pyridine 986.98
    3-pentanone 434.35
    furfural 781.78
    n-dodecane 28.6
    diethylene glycol 309.57
    diisopropyl ether 186.07
    tert-amyl alcohol 226.65
    acetylacetone 603.63
    n-hexadecane 34.23
    acetophenone 265.44
    methyl propionate 396.41
    isopentyl acetate 557.59
    trichloroethylene 1318.15
    n-nonanol 178.28
    cyclohexanol 355.34
    benzyl alcohol 208.17
    2-ethylhexanol 318.81
    isooctanol 153.66
    dipropyl ether 549.27
    1,2-dichlorobenzene 411.92
    ethyl lactate 120.65
    propylene carbonate 485.02
    n-methylformamide 193.76
    2-pentanol 240.93
    n-pentane 81.36
    1-propoxy-2-propanol 521.39
    1-methoxy-2-propyl acetate 554.29
    2-(2-methoxypropoxy) propanol 272.46
    mesitylene 166.34
    ε-caprolactone 744.07
    p-cymene 183.52
    epichlorohydrin 844.31
    1,1,1-trichloroethane 747.51
    2-aminoethanol 106.6
    morpholine-4-carbaldehyde 533.37
    sulfolane 623.19
    2,2,4-trimethylpentane 32.95
    2-methyltetrahydrofuran 885.47
    n-hexyl acetate 386.34
    isooctane 34.28
    2-(2-butoxyethoxy)ethanol 425.16
    sec-butyl acetate 243.59
    tert-butyl acetate 383.06
    decalin 52.62
    glycerin 112.66
    diglyme 775.59
    acrylic acid 190.24
    isopropyl myristate 161.75
    n-butyric acid 514.66
    acetyl acetate 417.42
    di(2-ethylhexyl) phthalate 124.19
    ethyl propionate 277.31
    nitromethane 515.19
    1,2-diethoxyethane 801.18
    benzonitrile 410.1
    trioctyl phosphate 98.46
    1-bromopropane 487.26
    gamma-valerolactone 1000.62
    n-decanol 134.04
    triethyl phosphate 154.4
    4-methyl-2-pentanol 136.94
    propionitrile 393.27
    vinylene carbonate 467.33
    1,1,2-trichlorotrifluoroethane 451.11
    DMS 240.25
    cumene 90.41
    2-octanol 133.88
    2-hexanone 366.44
    octyl acetate 196.89
    limonene 295.41
    1,2-dimethoxyethane 517.08
    ethyl orthosilicate 165.71
    tributyl phosphate 127.43
    diacetone alcohol 323.93
    N,N-dimethylaniline 150.82
    acrylonitrile 396.14
    aniline 420.24
    1,3-propanediol 201.89
    bromobenzene 640.9
    dibromomethane 746.32
    1,1,2,2-tetrachloroethane 890.75
    2-methyl-cyclohexyl acetate 270.61
    tetrabutyl urea 149.63
    diisobutyl methanol 186.79
    2-phenylethanol 327.42
    styrene 209.21
    dioctyl adipate 205.38
    dimethyl sulfate 161.92
    ethyl butyrate 519.62
    methyl lactate 137.25
    butyl lactate 218.67
    diethyl carbonate 280.63
    propanediol butyl ether 242.97
    triethyl orthoformate 336.88
    p-tert-butyltoluene 181.12
    methyl 4-tert-butylbenzoate 225.02
    morpholine 950.97
    tert-butylamine 201.39
    n-dodecanol 103.78
    dimethoxymethane 394.45
    ethylene carbonate 417.55
    cyrene 204.12
    2-ethoxyethyl acetate 495.95
    2-ethylhexyl acetate 482.99
    1,2,4-trichlorobenzene 458.37
    4-methylpyridine 751.86
    dibutyl ether 377.61
    2,6-dimethyl-4-heptanol 186.79
    DEF 411.39
    dimethyl isosorbide 462.93
    tetrachloroethylene 636.99
    eugenol 206.97
    triacetin 314.8
    span 80 273.47
    1,4-butanediol 74.72
    1,1-dichloroethane 694.01
    2-methyl-1-pentanol 167.66
    methyl formate 169.57
    2-methyl-1-butanol 231.42
    n-decane 55.52
    butyronitrile 507.8
    3,7-dimethyl-1-octanol 198.09
    1-chlorooctane 171.42
    1-chlorotetradecane 68.61
    n-nonane 57.46
    undecane 38.36
    tert-butylcyclohexane 43.5
    cyclooctane 73.52
    cyclopentanol 317.87
    tetrahydropyran 1127.98
    tert-amyl methyl ether 242.74
    2,5,8-trioxanonane 512.4
    1-hexene 180.28
    2-isopropoxyethanol 227.59
    2,2,2-trifluoroethanol 103.28
    methyl butyrate 335.47

    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