1,2,3,5,6,8-Hexathionane

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  • Identifiers

    CAS number
    103439-80-1

    Molecular formula
    C3H6S6

    SMILES
    C1SCSSSCSS1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 85.82%
    Mushroom 57.35%
    Meaty 56.78%
    Garlic 53.1%
    Roasted 48.6%
    Onion 48.5%
    Alliaceous 42.37%
    Cooked 36.8%
    Savory 33.51%
    Beefy 31.61%

     

    Flavor
    Mushroom 36.97%
    Roasted 33.85%
    Alliaceous 33.13%
    Sulfurous 32.5%
    Meaty 25.35%
    Sulfur 24.34%
    Fishy 24.06%
    Savory 24.05%
    Alkaline 22.61%
    Onion 22.39%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    -0.03 (strong acid)

    Molecular weight
    234.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    430°C

    Flash point

    • 189.4 ˚C est.

  • Synonyms

    • 1,2,3,5,6,8-hexathionane
    • 1,2,3,5,6,8-hexathiacyclononane
    • RefChem:71338
    • ZOJCTXCAPUGEKN-UHFFFAOYSA-N
    • SCHEMBL16176198
    • CHEBI:173681
    • DTXSID001313323
    • 103439-80-1
    • 103439-80-1

  • Applications

    1,2,3,5,6,8-Hexathionane (CAS 103439-80-1) is primarily used as an intermediate in organic synthesis of sulfur-containing compounds; it serves as a building block for specialty polymers and resins; it is studied as a precursor for sulfur-functional materials used in electronics; it functions as a reactive intermediate in coatings and inks to introduce sulfur functionality; it is employed as a sulfur-rich scaffold in organosulfur chemistry research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 90.8
    methanol 100.76
    isopropanol 55.15
    water 1.74
    ethyl acetate 197.72
    n-propanol 68.69
    acetone 301.32
    n-butanol 70.06
    acetonitrile 118.81
    DMF 402.33
    toluene 203.13
    isobutanol 50.58
    1,4-dioxane 500.15
    methyl acetate 163.01
    THF 764.45
    2-butanone 188.13
    n-pentanol 66.67
    sec-butanol 49.68
    n-hexane 17.24
    ethylene glycol 46.36
    NMP 507.28
    cyclohexane 61.12
    DMSO 518.63
    n-butyl acetate 223.54
    n-octanol 73.74
    chloroform 468.35
    n-propyl acetate 164.91
    acetic acid 179.4
    dichloromethane 435.78
    cyclohexanone 458.19
    propylene glycol 39.56
    isopropyl acetate 151.44
    DMAc 256.55
    2-ethoxyethanol 182.59
    isopentanol 62.23
    n-heptane 51.68
    ethyl formate 149.39
    1,2-dichloroethane 292.74
    n-hexanol 97.8
    2-methoxyethanol 256.95
    isobutyl acetate 126.09
    tetrachloromethane 100.35
    n-pentyl acetate 163.74
    transcutol 603.42
    n-heptanol 70.39
    ethylbenzene 79.92
    MIBK 147.73
    2-propoxyethanol 234.92
    tert-butanol 70.64
    MTBE 91.76
    2-butoxyethanol 152.4
    propionic acid 90.19
    o-xylene 121.2
    formic acid 82.22
    diethyl ether 161.57
    m-xylene 139.86
    p-xylene 87.05
    chlorobenzene 254.97
    dimethyl carbonate 141.65
    n-octane 20.28
    formamide 128.58
    cyclopentanone 548.22
    2-pentanone 203.47
    anisole 208.5
    cyclopentyl methyl ether 368.3
    gamma-butyrolactone 515.91
    1-methoxy-2-propanol 184.28
    pyridine 377.75
    3-pentanone 182.33
    furfural 606.35
    n-dodecane 16.58
    diethylene glycol 205.93
    diisopropyl ether 83.08
    tert-amyl alcohol 57.7
    acetylacetone 366.14
    n-hexadecane 19.66
    acetophenone 215.51
    methyl propionate 174.62
    isopentyl acetate 176.63
    trichloroethylene 537.33
    n-nonanol 73.39
    cyclohexanol 130.94
    benzyl alcohol 152.2
    2-ethylhexanol 92.94
    isooctanol 63.01
    dipropyl ether 213.77
    1,2-dichlorobenzene 239.51
    ethyl lactate 94.35
    propylene carbonate 300.02
    n-methylformamide 173.4
    2-pentanol 55.97
    n-pentane 22.46
    1-propoxy-2-propanol 203.2
    1-methoxy-2-propyl acetate 275.25
    2-(2-methoxypropoxy) propanol 173.14
    mesitylene 105.16
    ε-caprolactone 339.83
    p-cymene 100.13
    epichlorohydrin 490.28
    1,1,1-trichloroethane 238.38
    2-aminoethanol 55.74
    morpholine-4-carbaldehyde 583.54
    sulfolane 618.64
    2,2,4-trimethylpentane 14.42
    2-methyltetrahydrofuran 376.07
    n-hexyl acetate 161.51
    isooctane 15.31
    2-(2-butoxyethoxy)ethanol 238.2
    sec-butyl acetate 122.9
    tert-butyl acetate 182.07
    decalin 31.31
    glycerin 86.28
    diglyme 496.64
    acrylic acid 110.14
    isopropyl myristate 97.89
    n-butyric acid 145.37
    acetyl acetate 206.98
    di(2-ethylhexyl) phthalate 95.14
    ethyl propionate 140.45
    nitromethane 357.42
    1,2-diethoxyethane 293.62
    benzonitrile 211.93
    trioctyl phosphate 69.59
    1-bromopropane 137.05
    gamma-valerolactone 736.98
    n-decanol 59.66
    triethyl phosphate 117.0
    4-methyl-2-pentanol 47.87
    propionitrile 92.4
    vinylene carbonate 302.27
    1,1,2-trichlorotrifluoroethane 343.6
    DMS 168.78
    cumene 62.2
    2-octanol 54.52
    2-hexanone 160.05
    octyl acetate 105.97
    limonene 149.51
    1,2-dimethoxyethane 343.98
    ethyl orthosilicate 116.47
    tributyl phosphate 85.71
    diacetone alcohol 174.63
    N,N-dimethylaniline 157.36
    acrylonitrile 129.89
    aniline 182.29
    1,3-propanediol 92.14
    bromobenzene 290.35
    dibromomethane 290.99
    1,1,2,2-tetrachloroethane 392.8
    2-methyl-cyclohexyl acetate 167.1
    tetrabutyl urea 125.86
    diisobutyl methanol 85.0
    2-phenylethanol 171.26
    styrene 113.17
    dioctyl adipate 143.72
    dimethyl sulfate 218.68
    ethyl butyrate 200.85
    methyl lactate 109.34
    butyl lactate 130.79
    diethyl carbonate 133.9
    propanediol butyl ether 140.42
    triethyl orthoformate 169.33
    p-tert-butyltoluene 100.39
    methyl 4-tert-butylbenzoate 195.25
    morpholine 413.63
    tert-butylamine 49.83
    n-dodecanol 51.57
    dimethoxymethane 354.65
    ethylene carbonate 256.09
    cyrene 241.07
    2-ethoxyethyl acetate 237.77
    2-ethylhexyl acetate 165.01
    1,2,4-trichlorobenzene 272.25
    4-methylpyridine 316.29
    dibutyl ether 131.24
    2,6-dimethyl-4-heptanol 85.0
    DEF 238.43
    dimethyl isosorbide 417.59
    tetrachloroethylene 303.01
    eugenol 200.66
    triacetin 209.37
    span 80 174.71
    1,4-butanediol 51.9
    1,1-dichloroethane 192.81
    2-methyl-1-pentanol 58.8
    methyl formate 176.74
    2-methyl-1-butanol 53.39
    n-decane 25.96
    butyronitrile 110.38
    3,7-dimethyl-1-octanol 78.29
    1-chlorooctane 76.46
    1-chlorotetradecane 40.88
    n-nonane 25.02
    undecane 19.9
    tert-butylcyclohexane 25.51
    cyclooctane 34.37
    cyclopentanol 146.95
    tetrahydropyran 365.14
    tert-amyl methyl ether 97.71
    2,5,8-trioxanonane 395.68
    1-hexene 46.3
    2-isopropoxyethanol 140.72
    2,2,2-trifluoroethanol 97.94
    methyl butyrate 176.45

    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