2-Methyl-1,3-dithiane

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  • Identifiers

    CAS number
    6007-26-7

    Molecular formula
    C5H10S2

    SMILES
    CC1SCCCS1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 78.2%
    Alliaceous 50.84%
    Onion 50.58%
    Garlic 46.13%
    Meaty 44.99%
    Savory 31.51%
    Roasted 31.11%
    Cooked 28.41%
    Vegetable 26.27%
    Burnt 24.57%

     

    Flavor
    Sulfurous 62.49%
    Alliaceous 46.23%
    Roasted 44.21%
    Vegetable 41.66%
    Onion 38.92%
    Garlic 35.26%
    Sulfur 35.16%
    Meaty 34.95%
    Savory 30.46%
    Cabbage 26.95%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    5.39 (weak acid)

    Molecular weight
    134.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    207°C

    Flash point

    • 69.91 ˚C est.

  • Synonyms

    • 2-Methyl-1,3-dithiane
    • 6007-26-7
    • 1,3-Dithiane, 2-methyl-
    • m-DITHIANE, 2-METHYL-
    • 2-Methyl-m-dithiane
    • Methyl-2 dithiane-1,3
    • EINECS 227-859-6
    • NSC 249337
    • BRN 0102766
    • 2-methyl-1,3-dithian
    • 2-methyl-[1,3]dithiane
    • DTXSID90208795
    • 5-19-01-00053 (Beilstein Handbook Reference)
    • NSC-249337
    • Acetaldehyde, cyclic trimethylene mercaptal
    • Methyl-2 dithiane-1,3 [French]
    • 2Methylmdithiane
    • mDithiane, 2methyl
    • MFCD00014652
    • NSC249337
    • Methyl2 dithiane1,3
    • 1,3Dithiane, 2methyl
    • U6KUZ3F2ZW
    • SCHEMBL10301
    • DTXCID40131286
    • 2-Methyl-1,3-dithiane, 99%
    • AKOS005255381
    • AS-57590
    • DB-006184
    • CS-0094743
    • NS00046308
    • D75611
    • EN300-7431371
    • 227-859-6

  • Applications

    2-Methyl-1,3-dithiane is widely used in organic synthesis as a masked acyl anion equivalent (Corey-Seebach-type chemistry), enabling C–C bond formation through deprotonation and alkylation followed by desulfurization to give ketones or aldehydes; in industry it serves as an intermediate for the preparation of pharmaceutical and fine chemical syntheses, enabling construction of complex carbon frameworks; it also functions as a carbonyl protecting group in multi-step sequences; in research and development it is used for iterative chain-elongation strategies and to access diverse ketone motifs; as a versatile building block in organic synthesis methodologies, its handling and use are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 197.74
    methanol 162.49
    isopropanol 127.97
    water 0.21
    ethyl acetate 620.54
    n-propanol 185.5
    acetone 512.21
    n-butanol 208.08
    acetonitrile 317.18
    DMF 298.54
    toluene 411.75
    isobutanol 106.69
    1,4-dioxane 905.52
    methyl acetate 431.31
    THF 1220.19
    2-butanone 486.8
    n-pentanol 128.18
    sec-butanol 130.4
    n-hexane 41.22
    ethylene glycol 22.22
    NMP 467.63
    cyclohexane 149.02
    DMSO 364.24
    n-butyl acetate 865.24
    n-octanol 120.13
    chloroform 1449.19
    n-propyl acetate 348.05
    acetic acid 244.78
    dichloromethane 1007.56
    cyclohexanone 860.02
    propylene glycol 39.16
    isopropyl acetate 329.66
    DMAc 256.89
    2-ethoxyethanol 212.43
    isopentanol 141.49
    n-heptane 116.81
    ethyl formate 325.84
    1,2-dichloroethane 609.2
    n-hexanol 261.39
    2-methoxyethanol 307.11
    isobutyl acetate 194.96
    tetrachloromethane 311.63
    n-pentyl acetate 365.45
    transcutol 1050.69
    n-heptanol 129.7
    ethylbenzene 115.06
    MIBK 216.45
    2-propoxyethanol 427.23
    tert-butanol 156.13
    MTBE 234.88
    2-butoxyethanol 228.16
    propionic acid 206.38
    o-xylene 185.51
    formic acid 48.64
    diethyl ether 508.34
    m-xylene 211.0
    p-xylene 144.85
    chlorobenzene 552.7
    dimethyl carbonate 115.64
    n-octane 34.45
    formamide 90.4
    cyclopentanone 904.76
    2-pentanone 445.47
    anisole 278.83
    cyclopentyl methyl ether 509.24
    gamma-butyrolactone 874.61
    1-methoxy-2-propanol 232.98
    pyridine 851.02
    3-pentanone 367.37
    furfural 854.67
    n-dodecane 21.95
    diethylene glycol 204.85
    diisopropyl ether 148.65
    tert-amyl alcohol 130.89
    acetylacetone 497.42
    n-hexadecane 26.43
    acetophenone 245.76
    methyl propionate 334.05
    isopentyl acetate 514.91
    trichloroethylene 1291.95
    n-nonanol 116.46
    cyclohexanol 231.64
    benzyl alcohol 160.46
    2-ethylhexanol 207.36
    isooctanol 101.79
    dipropyl ether 465.54
    1,2-dichlorobenzene 449.79
    ethyl lactate 97.01
    propylene carbonate 497.25
    n-methylformamide 186.3
    2-pentanol 139.11
    n-pentane 60.45
    1-propoxy-2-propanol 387.69
    1-methoxy-2-propyl acetate 544.81
    2-(2-methoxypropoxy) propanol 212.3
    mesitylene 134.11
    ε-caprolactone 718.06
    p-cymene 154.3
    epichlorohydrin 808.33
    1,1,1-trichloroethane 813.42
    2-aminoethanol 57.9
    morpholine-4-carbaldehyde 575.97
    sulfolane 655.13
    2,2,4-trimethylpentane 25.5
    2-methyltetrahydrofuran 755.28
    n-hexyl acetate 338.36
    isooctane 25.13
    2-(2-butoxyethoxy)ethanol 311.62
    sec-butyl acetate 218.91
    tert-butyl acetate 339.31
    decalin 46.65
    glycerin 61.17
    diglyme 660.01
    acrylic acid 158.92
    isopropyl myristate 149.87
    n-butyric acid 399.95
    acetyl acetate 422.22
    di(2-ethylhexyl) phthalate 114.27
    ethyl propionate 249.1
    nitromethane 521.12
    1,2-diethoxyethane 723.77
    benzonitrile 389.14
    trioctyl phosphate 84.04
    1-bromopropane 451.36
    gamma-valerolactone 1028.64
    n-decanol 86.0
    triethyl phosphate 168.78
    4-methyl-2-pentanol 80.98
    propionitrile 284.5
    vinylene carbonate 496.9
    1,1,2-trichlorotrifluoroethane 435.83
    DMS 240.1
    cumene 76.52
    2-octanol 88.8
    2-hexanone 294.89
    octyl acetate 172.3
    limonene 249.24
    1,2-dimethoxyethane 457.5
    ethyl orthosilicate 172.92
    tributyl phosphate 122.85
    diacetone alcohol 227.08
    N,N-dimethylaniline 136.8
    acrylonitrile 314.44
    aniline 322.94
    1,3-propanediol 120.55
    bromobenzene 641.99
    dibromomethane 732.94
    1,1,2,2-tetrachloroethane 882.34
    2-methyl-cyclohexyl acetate 279.9
    tetrabutyl urea 138.67
    diisobutyl methanol 140.68
    2-phenylethanol 259.57
    styrene 177.05
    dioctyl adipate 189.73
    dimethyl sulfate 153.74
    ethyl butyrate 493.77
    methyl lactate 103.48
    butyl lactate 182.82
    diethyl carbonate 285.07
    propanediol butyl ether 145.15
    triethyl orthoformate 343.09
    p-tert-butyltoluene 154.54
    methyl 4-tert-butylbenzoate 215.38
    morpholine 749.81
    tert-butylamine 111.75
    n-dodecanol 66.85
    dimethoxymethane 327.98
    ethylene carbonate 433.33
    cyrene 186.86
    2-ethoxyethyl acetate 507.14
    2-ethylhexyl acetate 466.57
    1,2,4-trichlorobenzene 498.69
    4-methylpyridine 658.48
    dibutyl ether 304.87
    2,6-dimethyl-4-heptanol 140.68
    DEF 389.67
    dimethyl isosorbide 478.62
    tetrachloroethylene 607.72
    eugenol 187.4
    triacetin 304.03
    span 80 216.76
    1,4-butanediol 42.86
    1,1-dichloroethane 673.18
    2-methyl-1-pentanol 102.87
    methyl formate 156.02
    2-methyl-1-butanol 127.02
    n-decane 40.61
    butyronitrile 364.13
    3,7-dimethyl-1-octanol 130.55
    1-chlorooctane 133.51
    1-chlorotetradecane 54.04
    n-nonane 41.4
    undecane 28.69
    tert-butylcyclohexane 36.88
    cyclooctane 63.64
    cyclopentanol 228.22
    tetrahydropyran 852.27
    tert-amyl methyl ether 191.56
    2,5,8-trioxanonane 438.31
    1-hexene 124.82
    2-isopropoxyethanol 161.45
    2,2,2-trifluoroethanol 94.66
    methyl butyrate 318.28

    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