1,2,4,5,7-Pentathiocane

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  • Identifiers

    CAS number
    81531-39-7

    Molecular formula
    C3H6S5

    SMILES
    C1SCSSCSS1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 86.02%
    Mushroom 57.49%
    Meaty 56.88%
    Garlic 53.66%
    Onion 49.19%
    Roasted 48.02%
    Alliaceous 43.36%
    Cooked 36.76%
    Savory 33.61%
    Beefy 31.64%

     

    Flavor
    Mushroom 36.73%
    Sulfurous 34.7%
    Alliaceous 34.12%
    Roasted 33.75%
    Meaty 25.95%
    Fishy 25.91%
    Sulfur 24.98%
    Savory 24.93%
    Onion 24.59%
    Garlic 24.25%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    1.99 (strong acid)

    Molecular weight
    202.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    373°C

    Melting point expt.

    • 102 - 104 °C

    Flash point

    • 162.6 ˚C est.

  • Synonyms

    • 1,2,4,5,7-Pentathiocane
    • 1,2,4,5,7-Pentathiaoctane
    • 1,2,4,5,7-Pentathiacyclooctane
    • RefChem:71453
    • QFHGOPGLIADNQA-UHFFFAOYSA-N
    • CHEBI:185108
    • DTXSID301318877
    • 81531-39-7
    • 81531-39-7

  • Applications

    1,2,4,5,7-Pentathiocane (CAS 81531-39-7) is primarily used as a sulfur-rich building block in organosulfur chemistry and as an intermediate in the synthesis of sulfur-containing compounds. It can serve as a scaffold for functionalized materials and polymers, acting as a crosslinking or functionalization agent to introduce thioether linkages. In coordination chemistry and catalysis, its thioether-rich framework can function as a scaffold for metal complexes to support catalytic processes. It may also be evaluated for specialty applications in electronics and as an additive precursor in advanced materials. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.25
    methanol 20.43
    isopropanol 20.87
    water 0.47
    ethyl acetate 89.96
    n-propanol 26.54
    acetone 128.72
    n-butanol 27.88
    acetonitrile 56.07
    DMF 189.65
    toluene 119.69
    isobutanol 21.62
    1,4-dioxane 233.44
    methyl acetate 86.93
    THF 423.88
    2-butanone 103.98
    n-pentanol 28.7
    sec-butanol 24.94
    n-hexane 11.24
    ethylene glycol 12.77
    NMP 312.31
    cyclohexane 48.27
    DMSO 246.57
    n-butyl acetate 110.92
    n-octanol 43.16
    chloroform 335.02
    n-propyl acetate 85.32
    acetic acid 68.24
    dichloromethane 255.1
    cyclohexanone 278.86
    propylene glycol 14.33
    isopropyl acetate 75.44
    DMAc 155.22
    2-ethoxyethanol 68.08
    isopentanol 28.53
    n-heptane 32.52
    ethyl formate 69.12
    1,2-dichloroethane 174.74
    n-hexanol 46.28
    2-methoxyethanol 85.94
    isobutyl acetate 64.84
    tetrachloromethane 79.82
    n-pentyl acetate 93.43
    transcutol 263.38
    n-heptanol 41.61
    ethylbenzene 54.04
    MIBK 78.89
    2-propoxyethanol 91.47
    tert-butanol 34.56
    MTBE 48.53
    2-butoxyethanol 79.14
    propionic acid 49.81
    o-xylene 82.33
    formic acid 21.05
    diethyl ether 70.59
    m-xylene 80.55
    p-xylene 66.83
    chlorobenzene 178.16
    dimethyl carbonate 66.03
    n-octane 15.63
    formamide 45.52
    cyclopentanone 372.89
    2-pentanone 104.51
    anisole 121.8
    cyclopentyl methyl ether 206.51
    gamma-butyrolactone 358.81
    1-methoxy-2-propanol 73.01
    pyridine 243.0
    3-pentanone 94.53
    furfural 369.85
    n-dodecane 11.71
    diethylene glycol 71.52
    diisopropyl ether 38.33
    tert-amyl alcohol 31.37
    acetylacetone 168.78
    n-hexadecane 13.6
    acetophenone 144.17
    methyl propionate 89.02
    isopentyl acetate 91.74
    trichloroethylene 384.67
    n-nonanol 42.94
    cyclohexanol 74.57
    benzyl alcohol 87.87
    2-ethylhexanol 50.92
    isooctanol 39.4
    dipropyl ether 98.74
    1,2-dichlorobenzene 187.27
    ethyl lactate 49.3
    propylene carbonate 198.23
    n-methylformamide 72.48
    2-pentanol 26.64
    n-pentane 13.56
    1-propoxy-2-propanol 90.38
    1-methoxy-2-propyl acetate 127.79
    2-(2-methoxypropoxy) propanol 85.91
    mesitylene 58.47
    ε-caprolactone 212.99
    p-cymene 61.46
    epichlorohydrin 296.62
    1,1,1-trichloroethane 182.46
    2-aminoethanol 20.06
    morpholine-4-carbaldehyde 301.85
    sulfolane 461.35
    2,2,4-trimethylpentane 10.03
    2-methyltetrahydrofuran 217.71
    n-hexyl acetate 94.72
    isooctane 9.19
    2-(2-butoxyethoxy)ethanol 115.34
    sec-butyl acetate 64.47
    tert-butyl acetate 94.41
    decalin 24.83
    glycerin 31.98
    diglyme 254.01
    acrylic acid 62.3
    isopropyl myristate 54.26
    n-butyric acid 75.37
    acetyl acetate 99.62
    di(2-ethylhexyl) phthalate 51.65
    ethyl propionate 71.2
    nitromethane 154.73
    1,2-diethoxyethane 129.96
    benzonitrile 138.5
    trioctyl phosphate 41.62
    1-bromopropane 88.17
    gamma-valerolactone 394.54
    n-decanol 34.82
    triethyl phosphate 67.78
    4-methyl-2-pentanol 24.34
    propionitrile 52.53
    vinylene carbonate 195.05
    1,1,2-trichlorotrifluoroethane 219.56
    DMS 92.78
    cumene 42.57
    2-octanol 34.88
    2-hexanone 88.72
    octyl acetate 59.91
    limonene 87.59
    1,2-dimethoxyethane 150.27
    ethyl orthosilicate 65.75
    tributyl phosphate 48.62
    diacetone alcohol 92.1
    N,N-dimethylaniline 96.11
    acrylonitrile 79.49
    aniline 106.96
    1,3-propanediol 30.22
    bromobenzene 203.69
    dibromomethane 188.92
    1,1,2,2-tetrachloroethane 314.02
    2-methyl-cyclohexyl acetate 93.64
    tetrabutyl urea 74.39
    diisobutyl methanol 44.61
    2-phenylethanol 91.1
    styrene 74.58
    dioctyl adipate 78.61
    dimethyl sulfate 124.68
    ethyl butyrate 104.11
    methyl lactate 56.62
    butyl lactate 71.87
    diethyl carbonate 73.17
    propanediol butyl ether 68.37
    triethyl orthoformate 93.02
    p-tert-butyltoluene 61.09
    methyl 4-tert-butylbenzoate 119.14
    morpholine 206.11
    tert-butylamine 26.08
    n-dodecanol 30.02
    dimethoxymethane 136.56
    ethylene carbonate 148.95
    cyrene 140.53
    2-ethoxyethyl acetate 124.05
    2-ethylhexyl acetate 88.1
    1,2,4-trichlorobenzene 212.24
    4-methylpyridine 195.24
    dibutyl ether 73.17
    2,6-dimethyl-4-heptanol 44.61
    DEF 128.29
    dimethyl isosorbide 218.04
    tetrachloroethylene 238.09
    eugenol 110.36
    triacetin 125.39
    span 80 94.03
    1,4-butanediol 19.41
    1,1-dichloroethane 128.95
    2-methyl-1-pentanol 28.25
    methyl formate 76.18
    2-methyl-1-butanol 26.27
    n-decane 18.68
    butyronitrile 58.63
    3,7-dimethyl-1-octanol 44.28
    1-chlorooctane 50.78
    1-chlorotetradecane 25.45
    n-nonane 18.67
    undecane 14.1
    tert-butylcyclohexane 18.66
    cyclooctane 25.94
    cyclopentanol 83.32
    tetrahydropyran 202.93
    tert-amyl methyl ether 53.34
    2,5,8-trioxanonane 187.06
    1-hexene 28.82
    2-isopropoxyethanol 58.66
    2,2,2-trifluoroethanol 48.09
    methyl butyrate 93.1

    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