1,2,4,5,7,8-Hexathionane

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  • Identifiers

    CAS number
    81531-38-6

    Molecular formula
    C3H6S6

    SMILES
    C1SSCSSCSS1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 85.17%
    Mushroom 57.75%
    Garlic 53.37%
    Meaty 52.69%
    Onion 47.52%
    Roasted 42.22%
    Alliaceous 40.28%
    Cooked 35.33%
    Savory 31.49%
    Beefy 28.08%

     

    Flavor
    Mushroom 36.44%
    Sulfurous 30.27%
    Alliaceous 29.74%
    Roasted 28.64%
    Fishy 23.95%
    Meaty 23.12%
    Savory 23.12%
    Alkaline 22.58%
    Sulfur 21.98%
    Shrimp 21.94%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    -0.32 (strong acid)

    Molecular weight
    234.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    426°C

    Flash point

    • 193.62 ˚C est.

  • Synonyms

    • 1,2,4,5,7,8-Hexathionane
    • 1,2,4,5,7,8-Hexathiocyclononane
    • 81531-38-6
    • Q344EH3HUA
    • BWXFNUCDJXXBHX-UHFFFAOYSA-N
    • CHEBI:173680
    • DTXSID901313382
    • 1,2,4,5,7,8-Hexathionane #
    • 1,2,4,5,7,8-Hexathiacyclononane
    • 81531-38-6

  • Applications

    1,2,4,5,7,8-Hexathionane (CAS 81531-38-6) is a sulfur-rich compound studied as an organosulfur synthesis intermediate and can act as a building block in polymers and materials, potentially serving as a crosslinker or stabilizer in plastics and rubbers; it is also evaluated as an additive for coatings and inks; there is potential for fragrance-related applications due to sulfur-associated odor characteristics; and it is explored as a building block for advanced materials and electronic applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.36
    methanol 6.17
    isopropanol 9.57
    water 0.14
    ethyl acetate 87.04
    n-propanol 12.56
    acetone 84.48
    n-butanol 13.93
    acetonitrile 35.51
    DMF 128.57
    toluene 140.34
    isobutanol 11.31
    1,4-dioxane 185.31
    methyl acetate 69.85
    THF 406.85
    2-butanone 73.78
    n-pentanol 14.88
    sec-butanol 12.66
    n-hexane 11.33
    ethylene glycol 4.56
    NMP 307.57
    cyclohexane 53.22
    DMSO 124.82
    n-butyl acetate 105.44
    n-octanol 27.44
    chloroform 348.7
    n-propyl acetate 71.39
    acetic acid 37.27
    dichloromethane 282.01
    cyclohexanone 254.14
    propylene glycol 6.21
    isopropyl acetate 76.86
    DMAc 117.3
    2-ethoxyethanol 35.64
    isopentanol 15.75
    n-heptane 33.04
    ethyl formate 55.84
    1,2-dichloroethane 172.69
    n-hexanol 27.3
    2-methoxyethanol 43.73
    isobutyl acetate 57.28
    tetrachloromethane 80.71
    n-pentyl acetate 82.13
    transcutol 152.31
    n-heptanol 24.39
    ethylbenzene 61.61
    MIBK 67.86
    2-propoxyethanol 59.84
    tert-butanol 18.07
    MTBE 38.76
    2-butoxyethanol 48.26
    propionic acid 30.3
    o-xylene 91.33
    formic acid 9.44
    diethyl ether 52.35
    m-xylene 94.17
    p-xylene 73.76
    chlorobenzene 189.38
    dimethyl carbonate 67.73
    n-octane 15.99
    formamide 22.52
    cyclopentanone 372.01
    2-pentanone 81.09
    anisole 121.28
    cyclopentyl methyl ether 217.76
    gamma-butyrolactone 359.28
    1-methoxy-2-propanol 41.35
    pyridine 228.13
    3-pentanone 78.87
    furfural 368.08
    n-dodecane 11.24
    diethylene glycol 36.53
    diisopropyl ether 37.25
    tert-amyl alcohol 18.36
    acetylacetone 167.83
    n-hexadecane 13.49
    acetophenone 138.52
    methyl propionate 76.67
    isopentyl acetate 91.39
    trichloroethylene 447.16
    n-nonanol 28.55
    cyclohexanol 50.74
    benzyl alcohol 63.66
    2-ethylhexanol 36.68
    isooctanol 23.94
    dipropyl ether 90.81
    1,2-dichlorobenzene 211.39
    ethyl lactate 37.04
    propylene carbonate 219.94
    n-methylformamide 43.77
    2-pentanol 15.19
    n-pentane 10.87
    1-propoxy-2-propanol 63.61
    1-methoxy-2-propyl acetate 124.58
    2-(2-methoxypropoxy) propanol 62.06
    mesitylene 71.88
    ε-caprolactone 206.24
    p-cymene 67.94
    epichlorohydrin 316.07
    1,1,1-trichloroethane 212.32
    2-aminoethanol 8.12
    morpholine-4-carbaldehyde 248.71
    sulfolane 439.91
    2,2,4-trimethylpentane 9.61
    2-methyltetrahydrofuran 212.22
    n-hexyl acetate 84.03
    isooctane 9.41
    2-(2-butoxyethoxy)ethanol 71.67
    sec-butyl acetate 60.25
    tert-butyl acetate 101.48
    decalin 28.59
    glycerin 13.88
    diglyme 188.65
    acrylic acid 38.36
    isopropyl myristate 53.67
    n-butyric acid 50.59
    acetyl acetate 110.83
    di(2-ethylhexyl) phthalate 45.28
    ethyl propionate 69.47
    nitromethane 108.1
    1,2-diethoxyethane 106.08
    benzonitrile 124.14
    trioctyl phosphate 36.43
    1-bromopropane 83.28
    gamma-valerolactone 348.69
    n-decanol 23.17
    triethyl phosphate 71.93
    4-methyl-2-pentanol 15.52
    propionitrile 35.32
    vinylene carbonate 199.13
    1,1,2-trichlorotrifluoroethane 201.6
    DMS 101.44
    cumene 44.74
    2-octanol 21.62
    2-hexanone 65.96
    octyl acetate 56.16
    limonene 96.79
    1,2-dimethoxyethane 107.38
    ethyl orthosilicate 67.66
    tributyl phosphate 45.24
    diacetone alcohol 71.54
    N,N-dimethylaniline 91.34
    acrylonitrile 55.22
    aniline 90.14
    1,3-propanediol 13.31
    bromobenzene 248.1
    dibromomethane 194.49
    1,1,2,2-tetrachloroethane 341.11
    2-methyl-cyclohexyl acetate 98.05
    tetrabutyl urea 67.42
    diisobutyl methanol 36.88
    2-phenylethanol 73.87
    styrene 84.94
    dioctyl adipate 75.68
    dimethyl sulfate 135.23
    ethyl butyrate 105.38
    methyl lactate 41.94
    butyl lactate 54.82
    diethyl carbonate 77.32
    propanediol butyl ether 36.99
    triethyl orthoformate 95.87
    p-tert-butyltoluene 66.87
    methyl 4-tert-butylbenzoate 113.42
    morpholine 148.94
    tert-butylamine 14.65
    n-dodecanol 20.53
    dimethoxymethane 106.99
    ethylene carbonate 151.75
    cyrene 116.46
    2-ethoxyethyl acetate 104.27
    2-ethylhexyl acetate 91.33
    1,2,4-trichlorobenzene 249.86
    4-methylpyridine 189.96
    dibutyl ether 68.25
    2,6-dimethyl-4-heptanol 36.88
    DEF 105.12
    dimethyl isosorbide 213.67
    tetrachloroethylene 231.52
    eugenol 89.63
    triacetin 121.51
    span 80 66.58
    1,4-butanediol 8.56
    1,1-dichloroethane 125.9
    2-methyl-1-pentanol 16.22
    methyl formate 56.41
    2-methyl-1-butanol 14.74
    n-decane 18.39
    butyronitrile 40.25
    3,7-dimethyl-1-octanol 32.38
    1-chlorooctane 49.5
    1-chlorotetradecane 25.34
    n-nonane 18.7
    undecane 13.7
    tert-butylcyclohexane 20.38
    cyclooctane 32.71
    cyclopentanol 60.79
    tetrahydropyran 165.87
    tert-amyl methyl ether 45.67
    2,5,8-trioxanonane 139.97
    1-hexene 24.44
    2-isopropoxyethanol 33.47
    2,2,2-trifluoroethanol 31.98
    methyl butyrate 85.22

    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