2,4,6-Trithiaheptane

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  • Identifiers

    CAS number
    6540-86-9

    Molecular formula
    C4H10S3

    SMILES
    CSCSCSC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 78.13%
    Onion 65.53%
    Garlic 63.8%
    Alliaceous 55.37%
    Meaty 51.14%
    Cooked 49.43%
    Roasted 48.72%
    Pungent 47.2%
    Savory 46.39%
    Mushroom 44.51%

     

    Flavor
    Onion 71.87%
    Sulfurous 71.34%
    Garlic 69.62%
    Green 62.96%
    Cabbage 44.27%
    Alliaceous 43.79%
    Sulfur 40.44%
    Vegetable 38.42%
    Meaty 36.9%
    Sulfury 36.27%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    2.87 (strong acid)

    Molecular weight
    154.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 255.00 °C. @ 760.00 mm Hg

    Flash point

    • 101.3 ˚C est.

    Solubility expt.

    • Soluble in triacetin
    • Soluble (in ethanol)

  • Synonyms

    • 2,4,6-TRITHIAHEPTANE
    • 6540-86-9
    • Bis(methylthiomethyl) sulfide
    • FEMA No. 4214
    • 2,4,6-Trithiaheptane [FHFI]
    • Sulfide, bis((methylthio)methyl)
    • NUN90O9MA6
    • Methane, 1,1'-thiobis(1-(methylthio)-
    • UNII-NUN90O9MA6
    • methylsulfanyl(methylsulfanylmethylsulfanyl)methane
    • DTXSID20215715
    • (METHYLSULFANYL)({[(METHYLSULFANYL)METHYL]SULFANYL})METHANE
    • (methylsulfanyl)((((methylsulfanyl)methyl)sulfanyl))methane
    • Methane,1,1'-thiobis[1-(methylthio)-
    • NSC710986
    • Tris(methylthio)-Methane
    • SCHEMBL4343300
    • DTXCID50138206
    • CHEBI:173655
    • bis-(methylsulfanyl-methyl)-sulfide
    • AKOS025396851
    • NSC-710986
    • 2,4,6-trithiaheptane 10% in triacetin
    • NS00124458
    • methylsulanyl(methylsulanylmethylsulanyl)methane
    • Q4029750
    • 613-792-3

  • Applications

    2,4,6-Trithiaheptane (CAS 6540-86-9) is used as an organic synthesis intermediate and building block for organosulfur compounds. In the polymer and rubber industries, it may serve as a starting material for thioether derivatives and crosslinking formulations in specialty polymers. In coatings, paints, and adhesives, it can function as a precursor to linked components and potentially influence material properties. In research and development, it may act as a reagent for thioetherification reactions and as a reference compound in organosulfur studies. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 107.52
    methanol 84.42
    isopropanol 86.09
    water 0.13
    ethyl acetate 106.8
    n-propanol 98.01
    acetone 200.18
    n-butanol 100.26
    acetonitrile 80.66
    DMF 209.42
    toluene 145.33
    isobutanol 71.82
    1,4-dioxane 339.67
    methyl acetate 93.3
    THF 869.7
    2-butanone 148.69
    n-pentanol 71.61
    sec-butanol 81.21
    n-hexane 59.69
    ethylene glycol 21.95
    NMP 349.57
    cyclohexane 258.33
    DMSO 314.55
    n-butyl acetate 206.41
    n-octanol 84.24
    chloroform 392.39
    n-propyl acetate 96.83
    acetic acid 111.09
    dichloromethane 319.42
    cyclohexanone 502.11
    propylene glycol 36.25
    isopropyl acetate 70.87
    DMAc 127.41
    2-ethoxyethanol 81.08
    isopentanol 69.69
    n-heptane 177.88
    ethyl formate 83.23
    1,2-dichloroethane 197.36
    n-hexanol 151.36
    2-methoxyethanol 134.89
    isobutyl acetate 70.88
    tetrachloromethane 101.24
    n-pentyl acetate 121.0
    transcutol 270.34
    n-heptanol 77.84
    ethylbenzene 68.85
    MIBK 76.4
    2-propoxyethanol 174.9
    tert-butanol 101.85
    MTBE 79.2
    2-butoxyethanol 102.08
    propionic acid 92.1
    o-xylene 86.14
    formic acid 20.34
    diethyl ether 135.17
    m-xylene 81.7
    p-xylene 83.73
    chlorobenzene 171.24
    dimethyl carbonate 37.87
    n-octane 47.4
    formamide 34.54
    cyclopentanone 573.67
    2-pentanone 142.03
    anisole 106.7
    cyclopentyl methyl ether 322.83
    gamma-butyrolactone 442.97
    1-methoxy-2-propanol 113.58
    pyridine 327.98
    3-pentanone 112.88
    furfural 306.84
    n-dodecane 24.56
    diethylene glycol 100.54
    diisopropyl ether 47.8
    tert-amyl alcohol 74.79
    acetylacetone 142.13
    n-hexadecane 28.52
    acetophenone 111.01
    methyl propionate 90.67
    isopentyl acetate 151.28
    trichloroethylene 345.1
    n-nonanol 79.73
    cyclohexanol 197.37
    benzyl alcohol 86.89
    2-ethylhexanol 128.38
    isooctanol 61.31
    dipropyl ether 264.82
    1,2-dichlorobenzene 149.35
    ethyl lactate 47.71
    propylene carbonate 205.66
    n-methylformamide 88.32
    2-pentanol 71.48
    n-pentane 65.17
    1-propoxy-2-propanol 177.38
    1-methoxy-2-propyl acetate 138.92
    2-(2-methoxypropoxy) propanol 94.4
    mesitylene 57.24
    ε-caprolactone 297.67
    p-cymene 97.07
    epichlorohydrin 321.53
    1,1,1-trichloroethane 204.16
    2-aminoethanol 44.37
    morpholine-4-carbaldehyde 269.75
    sulfolane 508.58
    2,2,4-trimethylpentane 18.4
    2-methyltetrahydrofuran 434.26
    n-hexyl acetate 140.87
    isooctane 15.6
    2-(2-butoxyethoxy)ethanol 138.97
    sec-butyl acetate 63.45
    tert-butyl acetate 83.41
    decalin 53.87
    glycerin 48.13
    diglyme 249.9
    acrylic acid 79.93
    isopropyl myristate 78.8
    n-butyric acid 130.92
    acetyl acetate 69.37
    di(2-ethylhexyl) phthalate 63.97
    ethyl propionate 75.55
    nitromethane 126.53
    1,2-diethoxyethane 178.26
    benzonitrile 137.83
    trioctyl phosphate 56.62
    1-bromopropane 171.43
    gamma-valerolactone 434.9
    n-decanol 64.15
    triethyl phosphate 73.56
    4-methyl-2-pentanol 38.39
    propionitrile 94.42
    vinylene carbonate 176.38
    1,1,2-trichlorotrifluoroethane 195.97
    DMS 77.61
    cumene 50.32
    2-octanol 58.84
    2-hexanone 111.06
    octyl acetate 90.13
    limonene 177.48
    1,2-dimethoxyethane 191.39
    ethyl orthosilicate 75.83
    tributyl phosphate 65.46
    diacetone alcohol 92.74
    N,N-dimethylaniline 82.97
    acrylonitrile 104.09
    aniline 126.98
    1,3-propanediol 64.52
    bromobenzene 187.73
    dibromomethane 280.76
    1,1,2,2-tetrachloroethane 292.33
    2-methyl-cyclohexyl acetate 152.88
    tetrabutyl urea 101.2
    diisobutyl methanol 88.58
    2-phenylethanol 120.13
    styrene 89.03
    dioctyl adipate 106.67
    dimethyl sulfate 63.19
    ethyl butyrate 159.38
    methyl lactate 48.3
    butyl lactate 87.46
    diethyl carbonate 92.86
    propanediol butyl ether 90.15
    triethyl orthoformate 128.26
    p-tert-butyltoluene 92.02
    methyl 4-tert-butylbenzoate 108.58
    morpholine 351.41
    tert-butylamine 79.61
    n-dodecanol 55.53
    dimethoxymethane 135.56
    ethylene carbonate 144.39
    cyrene 125.24
    2-ethoxyethyl acetate 115.78
    2-ethylhexyl acetate 145.54
    1,2,4-trichlorobenzene 170.46
    4-methylpyridine 242.83
    dibutyl ether 164.47
    2,6-dimethyl-4-heptanol 88.58
    DEF 132.74
    dimethyl isosorbide 232.55
    tetrachloroethylene 208.86
    eugenol 99.23
    triacetin 107.39
    span 80 140.05
    1,4-butanediol 28.6
    1,1-dichloroethane 177.25
    2-methyl-1-pentanol 55.48
    methyl formate 74.29
    2-methyl-1-butanol 66.41
    n-decane 45.2
    butyronitrile 121.68
    3,7-dimethyl-1-octanol 81.44
    1-chlorooctane 102.14
    1-chlorotetradecane 47.32
    n-nonane 51.03
    undecane 31.3
    tert-butylcyclohexane 37.9
    cyclooctane 82.55
    cyclopentanol 239.13
    tetrahydropyran 505.6
    tert-amyl methyl ether 74.29
    2,5,8-trioxanonane 191.77
    1-hexene 103.26
    2-isopropoxyethanol 64.21
    2,2,2-trifluoroethanol 34.55
    methyl butyrate 107.5

    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