1,8-Octanedithiol

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  • Identifiers

    CAS number
    1191-62-4

    Molecular formula
    C8H18S2

    SMILES
    C(CCCCS)CCCS

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 86.84%
    Meaty 80.58%
    Fatty 71.26%
    Savory 57.26%
    Roasted 52.87%
    Vegetable 48.46%
    Burnt 46.32%
    Mushroom 46.1%
    Alliaceous 41.68%
    Onion 40.28%

     

    Flavor
    Sulfurous 54.39%
    Meaty 52.52%
    Fatty 50.57%
    Sulfury 45.7%
    Onion 40.12%
    Burnt 38.06%
    Garlic 35.75%
    Fishy 32.39%
    Roasted 32.19%
    Vegetable 26.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.21 (weak base)

    Molecular weight
    178.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Melting point expt.

    • 0.9 °C

    Boiling point

    • 142.00 °C. @ 30.00 mm Hg

    Flash point

    • 102.98 ˚C est.

    Solubility expt.

    • insoluble in water; miscible in oil

  • Synonyms

    • 1,8-OCTANEDITHIOL
    • 1191-62-4
    • Octane-1,8-dithiol
    • 1,8-Dimercaptooctane
    • Octamethylene dimercaptan
    • 1,8-Octamethylenedithiol
    • FEMA No. 3514
    • BRN 1735431
    • EINECS 214-738-8
    • UNII-KH3W3161HS
    • KH3W3161HS
    • DTXSID8047474
    • NanoThinks(TM) THIO8
    • OCTANEDITHIOL, 1,8-
    • DTXCID6027474
    • FEMA 3514
    • 1,8-OCTANEDITHIOL [FHFI]
    • 4-01-00-02592 (Beilstein Handbook Reference)
    • Octane1,8dithiol
    • 1,8Dimercaptooctane
    • MFCD00003574
    • 1,8Octamethylenedithiol
    • SCHEMBL63238
    • 1,8-Octanedithiol, >=97%
    • CHEMBL3188161
    • CHEBI:172319
    • BCP08455
    • Tox21_303621
    • 1,8-Octanedithiol, >=97%, FG
    • AKOS015897631
    • NCGC00256698-01
    • AS-56856
    • CAS-1191-62-4
    • DB-041450
    • NS00021554
    • O0374
    • D91866
    • Q27282247

  • Applications

    1,8-Octanedithiol (CAS 1191-62-4) is primarily used as a bifunctional thiol crosslinker for polymers, enhancing interfacial cohesion and chemical resistance in epoxy and polyurethane systems through thiol-epoxy and thiol-ene chemistries, or as a chain extender in polymer networks. It also serves as a bi-functional linker for self-assembled monolayers on metal surfaces, such as gold, to modify surfaces for molecular electronics or sensors, owing to its two terminal thiol groups. Additionally, it can act as a ligand/chelating agent for metal complexes in catalysis and materials applications. As an organic synthesis intermediate, it provides pathways to disulfide formation and thioether linkages, enabling tuning of mechanical and chemical properties of materials. Its use is subject to local regulations and formulation limits, with common applications in coatings/adhesives, electronics/sensors, and polymer-related industries.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 193.57
    methanol 133.01
    isopropanol 216.57
    water 0.02
    ethyl acetate 380.82
    n-propanol 234.85
    acetone 567.1
    n-butanol 307.02
    acetonitrile 151.7
    DMF 359.93
    toluene 362.02
    isobutanol 202.03
    1,4-dioxane 897.48
    methyl acetate 257.06
    THF 2011.65
    2-butanone 483.66
    n-pentanol 228.02
    sec-butanol 248.05
    n-hexane 323.59
    ethylene glycol 22.12
    NMP 489.16
    cyclohexane 825.47
    DMSO 669.29
    n-butyl acetate 752.47
    n-octanol 168.8
    chloroform 1130.58
    n-propyl acetate 381.77
    acetic acid 185.48
    dichloromethane 878.96
    cyclohexanone 1133.58
    propylene glycol 49.07
    isopropyl acetate 303.98
    DMAc 285.78
    2-ethoxyethanol 238.9
    isopentanol 284.73
    n-heptane 520.09
    ethyl formate 164.06
    1,2-dichloroethane 666.27
    n-hexanol 412.55
    2-methoxyethanol 327.76
    isobutyl acetate 283.98
    tetrachloromethane 310.62
    n-pentyl acetate 350.57
    transcutol 913.43
    n-heptanol 185.22
    ethylbenzene 181.42
    MIBK 320.42
    2-propoxyethanol 443.91
    tert-butanol 381.49
    MTBE 499.18
    2-butoxyethanol 261.77
    propionic acid 164.35
    o-xylene 206.11
    formic acid 19.99
    diethyl ether 738.99
    m-xylene 204.73
    p-xylene 241.67
    chlorobenzene 388.06
    dimethyl carbonate 78.44
    n-octane 113.49
    formamide 33.9
    cyclopentanone 1099.16
    2-pentanone 516.67
    anisole 261.65
    cyclopentyl methyl ether 941.65
    gamma-butyrolactone 742.16
    1-methoxy-2-propanol 292.18
    pyridine 738.2
    3-pentanone 405.16
    furfural 522.75
    n-dodecane 44.41
    diethylene glycol 189.45
    diisopropyl ether 259.31
    tert-amyl alcohol 297.45
    acetylacetone 422.74
    n-hexadecane 53.53
    acetophenone 254.71
    methyl propionate 230.74
    isopentyl acetate 542.81
    trichloroethylene 1021.73
    n-nonanol 159.7
    cyclohexanol 479.48
    benzyl alcohol 181.58
    2-ethylhexanol 371.47
    isooctanol 164.99
    dipropyl ether 1016.9
    1,2-dichlorobenzene 324.85
    ethyl lactate 110.94
    propylene carbonate 412.09
    n-methylformamide 102.89
    2-pentanol 250.83
    n-pentane 270.56
    1-propoxy-2-propanol 480.11
    1-methoxy-2-propyl acetate 396.11
    2-(2-methoxypropoxy) propanol 209.23
    mesitylene 150.49
    ε-caprolactone 674.51
    p-cymene 192.98
    epichlorohydrin 760.13
    1,1,1-trichloroethane 774.55
    2-aminoethanol 61.5
    morpholine-4-carbaldehyde 461.67
    sulfolane 904.15
    2,2,4-trimethylpentane 79.33
    2-methyltetrahydrofuran 1251.49
    n-hexyl acetate 361.69
    isooctane 64.56
    2-(2-butoxyethoxy)ethanol 322.3
    sec-butyl acetate 276.64
    tert-butyl acetate 360.05
    decalin 157.82
    glycerin 72.25
    diglyme 714.99
    acrylic acid 121.88
    isopropyl myristate 174.59
    n-butyric acid 340.68
    acetyl acetate 237.19
    di(2-ethylhexyl) phthalate 113.58
    ethyl propionate 266.62
    nitromethane 243.38
    1,2-diethoxyethane 666.08
    benzonitrile 269.94
    trioctyl phosphate 102.88
    1-bromopropane 742.62
    gamma-valerolactone 821.29
    n-decanol 116.62
    triethyl phosphate 196.02
    4-methyl-2-pentanol 155.02
    propionitrile 225.03
    vinylene carbonate 292.77
    1,1,2-trichlorotrifluoroethane 467.97
    DMS 174.5
    cumene 125.87
    2-octanol 139.25
    2-hexanone 474.29
    octyl acetate 188.04
    limonene 394.89
    1,2-dimethoxyethane 673.97
    ethyl orthosilicate 209.02
    tributyl phosphate 133.36
    diacetone alcohol 304.73
    N,N-dimethylaniline 183.96
    acrylonitrile 198.75
    aniline 270.0
    1,3-propanediol 129.8
    bromobenzene 479.97
    dibromomethane 784.58
    1,1,2,2-tetrachloroethane 972.56
    2-methyl-cyclohexyl acetate 342.65
    tetrabutyl urea 181.66
    diisobutyl methanol 255.54
    2-phenylethanol 224.45
    styrene 247.79
    dioctyl adipate 228.84
    dimethyl sulfate 145.23
    ethyl butyrate 533.26
    methyl lactate 87.72
    butyl lactate 202.38
    diethyl carbonate 265.61
    propanediol butyl ether 178.25
    triethyl orthoformate 389.26
    p-tert-butyltoluene 191.15
    methyl 4-tert-butylbenzoate 219.92
    morpholine 933.2
    tert-butylamine 309.54
    n-dodecanol 96.18
    dimethoxymethane 330.49
    ethylene carbonate 291.58
    cyrene 210.63
    2-ethoxyethyl acetate 323.51
    2-ethylhexyl acetate 487.52
    1,2,4-trichlorobenzene 368.95
    4-methylpyridine 585.6
    dibutyl ether 540.73
    2,6-dimethyl-4-heptanol 255.54
    DEF 405.36
    dimethyl isosorbide 426.42
    tetrachloroethylene 680.16
    eugenol 180.51
    triacetin 272.6
    span 80 261.15
    1,4-butanediol 51.69
    1,1-dichloroethane 662.94
    2-methyl-1-pentanol 209.91
    methyl formate 88.76
    2-methyl-1-butanol 239.87
    n-decane 99.8
    butyronitrile 336.63
    3,7-dimethyl-1-octanol 194.27
    1-chlorooctane 223.95
    1-chlorotetradecane 86.79
    n-nonane 116.72
    undecane 61.84
    tert-butylcyclohexane 119.06
    cyclooctane 247.19
    cyclopentanol 466.5
    tetrahydropyran 1625.23
    tert-amyl methyl ether 374.96
    2,5,8-trioxanonane 431.43
    1-hexene 561.64
    2-isopropoxyethanol 214.53
    2,2,2-trifluoroethanol 56.02
    methyl butyrate 370.57

    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