2,5-Dithiahexane

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  • Identifiers

    CAS number
    6628-18-8

    Molecular formula
    C4H10S2

    SMILES
    CSCCSC

  • Odor profile

    Fragrance
    Sulfurous 86.93%
    Onion 81.05%
    Garlic 79.22%
    Alliaceous 74.36%
    Vegetable 66.96%
    Green 54.94%
    Cooked 54.28%
    Savory 54.06%
    Cabbage 52.08%
    Meaty 47.62%

     

    Flavor
    Onion 79.36%
    Garlic 71.26%
    Sulfurous 69.89%
    Green 67.06%
    Alliaceous 43.41%
    Cabbage 41.31%
    Sulfury 38.72%
    Vegetable 36.97%
    Sulfur 34.27%
    Metallic 33.88%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    4.85 (weak acid)

    Molecular weight
    122.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 178.00 to 180.00 °C. @ 760.00 mm Hg

    Flash point

    • 53.9 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in non-polar solvents
    • Soluble (in ethanol)

  • Synonyms

    • 2,5-Dithiahexane
    • 1,2-Bis(methylthio)ethane
    • 6628-18-8
    • 1,2-Bis(methylsulfanyl)ethane
    • 1,2-BIS(METHYLMERCAPTO)ETHANE
    • Ethane, 1,2-bis(methylthio)-
    • CH3SCH2CH2SCH3
    • UNII-D37463NMIR
    • D37463NMIR
    • NSC 60544
    • NSC-60544
    • BIS(METHYLTHIO)ETHANE
    • 1,2-Bis(methylthio)-Ethane
    • DTXSID9064427
    • FEMA NO. 4298
    • 2,5-DITHIAHEXANE [FHFI]
    • NSC60544
    • Ethane, 1,2-bis(methylthio)- (9CI)
    • Ethane,2-bis(methylthio)-
    • 1,2-bis(methylsulanyl)ethane
    • SCHEMBL862384
    • DTXCID0044783
    • 1,2-Bis(methylsulfanyl)ethane #
    • CHEBI:179052
    • 1,2-Bis(methylthio)ethane, 9CI
    • Ethane, 1,2-bis(methylthio)-(9CI)
    • NS00113785
    • Q27276036

  • Applications

    2,5-Dithiahexane is primarily used as an intermediate in organic synthesis, enabling the introduction of sulfur-containing linkages. It may serve as a sulfur-containing crosslinker or processing aid in polymers and coatings, and as a precursor for sulfur-containing monomers and polymers. It can function as a chelating agent or ligand in metal-catalyzed processes. It is sometimes evaluated as a solvent or co-solvent in industrial formulations and as a reactive component in adhesives and inks under appropriate handling and regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 187.61
    methanol 127.61
    isopropanol 214.75
    water 0.33
    ethyl acetate 319.85
    n-propanol 244.05
    acetone 515.51
    n-butanol 268.56
    acetonitrile 234.18
    DMF 414.46
    toluene 335.62
    isobutanol 221.8
    1,4-dioxane 582.08
    methyl acetate 282.44
    THF 1178.87
    2-butanone 445.09
    n-pentanol 166.91
    sec-butanol 239.19
    n-hexane 207.64
    ethylene glycol 47.76
    NMP 640.47
    cyclohexane 498.69
    DMSO 482.51
    n-butyl acetate 502.55
    n-octanol 210.27
    chloroform 1085.32
    n-propyl acetate 237.74
    acetic acid 213.47
    dichloromethane 753.97
    cyclohexanone 1001.78
    propylene glycol 89.81
    isopropyl acetate 245.92
    DMAc 302.36
    2-ethoxyethanol 167.15
    isopentanol 221.25
    n-heptane 432.67
    ethyl formate 199.28
    1,2-dichloroethane 498.76
    n-hexanol 360.03
    2-methoxyethanol 267.71
    isobutyl acetate 182.74
    tetrachloromethane 371.8
    n-pentyl acetate 279.47
    transcutol 465.95
    n-heptanol 213.99
    ethylbenzene 167.93
    MIBK 252.8
    2-propoxyethanol 357.16
    tert-butanol 329.49
    MTBE 323.84
    2-butoxyethanol 243.71
    propionic acid 259.91
    o-xylene 226.92
    formic acid 34.34
    diethyl ether 346.15
    m-xylene 239.02
    p-xylene 222.89
    chlorobenzene 425.91
    dimethyl carbonate 124.68
    n-octane 128.98
    formamide 54.05
    cyclopentanone 1175.84
    2-pentanone 419.03
    anisole 237.82
    cyclopentyl methyl ether 684.97
    gamma-butyrolactone 922.19
    1-methoxy-2-propanol 271.09
    pyridine 549.43
    3-pentanone 349.52
    furfural 615.48
    n-dodecane 69.82
    diethylene glycol 181.2
    diisopropyl ether 175.26
    tert-amyl alcohol 276.98
    acetylacetone 393.82
    n-hexadecane 80.31
    acetophenone 238.08
    methyl propionate 270.4
    isopentyl acetate 405.39
    trichloroethylene 890.34
    n-nonanol 185.77
    cyclohexanol 463.03
    benzyl alcohol 179.9
    2-ethylhexanol 329.03
    isooctanol 179.32
    dipropyl ether 537.82
    1,2-dichlorobenzene 375.87
    ethyl lactate 124.32
    propylene carbonate 500.38
    n-methylformamide 175.7
    2-pentanol 229.84
    n-pentane 196.78
    1-propoxy-2-propanol 425.4
    1-methoxy-2-propyl acetate 332.41
    2-(2-methoxypropoxy) propanol 184.42
    mesitylene 186.45
    ε-caprolactone 639.89
    p-cymene 239.72
    epichlorohydrin 664.52
    1,1,1-trichloroethane 726.77
    2-aminoethanol 93.61
    morpholine-4-carbaldehyde 464.61
    sulfolane 1120.15
    2,2,4-trimethylpentane 87.33
    2-methyltetrahydrofuran 843.68
    n-hexyl acetate 350.33
    isooctane 72.33
    2-(2-butoxyethoxy)ethanol 253.25
    sec-butyl acetate 173.64
    tert-butyl acetate 292.02
    decalin 151.36
    glycerin 115.43
    diglyme 494.99
    acrylic acid 216.09
    isopropyl myristate 181.84
    n-butyric acid 395.63
    acetyl acetate 220.54
    di(2-ethylhexyl) phthalate 126.69
    ethyl propionate 213.19
    nitromethane 296.76
    1,2-diethoxyethane 328.75
    benzonitrile 311.96
    trioctyl phosphate 123.3
    1-bromopropane 481.57
    gamma-valerolactone 837.56
    n-decanol 140.36
    triethyl phosphate 170.87
    4-methyl-2-pentanol 140.97
    propionitrile 306.74
    vinylene carbonate 400.85
    1,1,2-trichlorotrifluoroethane 465.91
    DMS 180.36
    cumene 131.16
    2-octanol 171.11
    2-hexanone 283.1
    octyl acetate 200.06
    limonene 415.3
    1,2-dimethoxyethane 348.11
    ethyl orthosilicate 172.73
    tributyl phosphate 138.71
    diacetone alcohol 288.99
    N,N-dimethylaniline 178.07
    acrylonitrile 298.46
    aniline 288.81
    1,3-propanediol 146.23
    bromobenzene 516.21
    dibromomethane 688.51
    1,1,2,2-tetrachloroethane 797.12
    2-methyl-cyclohexyl acetate 314.3
    tetrabutyl urea 187.63
    diisobutyl methanol 240.37
    2-phenylethanol 238.36
    styrene 209.8
    dioctyl adipate 208.15
    dimethyl sulfate 200.57
    ethyl butyrate 368.22
    methyl lactate 146.45
    butyl lactate 215.79
    diethyl carbonate 225.69
    propanediol butyl ether 204.58
    triethyl orthoformate 278.14
    p-tert-butyltoluene 237.91
    methyl 4-tert-butylbenzoate 253.35
    morpholine 556.67
    tert-butylamine 263.87
    n-dodecanol 118.81
    dimethoxymethane 271.84
    ethylene carbonate 353.63
    cyrene 231.55
    2-ethoxyethyl acetate 233.45
    2-ethylhexyl acetate 371.97
    1,2,4-trichlorobenzene 428.82
    4-methylpyridine 493.42
    dibutyl ether 359.26
    2,6-dimethyl-4-heptanol 240.37
    DEF 339.1
    dimethyl isosorbide 395.18
    tetrachloroethylene 565.31
    eugenol 213.15
    triacetin 253.43
    span 80 261.55
    1,4-butanediol 65.92
    1,1-dichloroethane 582.59
    2-methyl-1-pentanol 153.05
    methyl formate 159.38
    2-methyl-1-butanol 219.9
    n-decane 119.64
    butyronitrile 346.42
    3,7-dimethyl-1-octanol 207.72
    1-chlorooctane 260.01
    1-chlorotetradecane 113.35
    n-nonane 139.98
    undecane 86.2
    tert-butylcyclohexane 130.29
    cyclooctane 215.13
    cyclopentanol 508.62
    tetrahydropyran 844.45
    tert-amyl methyl ether 288.82
    2,5,8-trioxanonane 317.11
    1-hexene 302.61
    2-isopropoxyethanol 152.71
    2,2,2-trifluoroethanol 92.78
    methyl butyrate 286.22

    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