1,6-Hexanedithiol

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  • Identifiers

    CAS number
    1191-43-1

    Molecular formula
    C6H14S2

    SMILES
    C(CCCS)CCS

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 87.9%
    Meaty 81.62%
    Fatty 65.21%
    Savory 57.96%
    Roasted 55.28%
    Burnt 50.07%
    Vegetable 47.8%
    Garlic 47.3%
    Alliaceous 47.04%
    Onion 46.93%

     

    Flavor
    Sulfurous 61.67%
    Meaty 59.05%
    Sulfury 51.05%
    Fatty 49.39%
    Onion 47.28%
    Burnt 40.31%
    Garlic 40.16%
    Fishy 36.36%
    Roasted 35.32%
    Vegetable 28.49%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.56 (weak base)

    Molecular weight
    150.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • -21.00 °C. @ 760.00 mm Hg

    Boiling point

    • 118.00 to 119.00 °C. @ 15.00 mm Hg

    Flash point

    • 82.92 ˚C est.

    Solubility expt.

    • insoluble in water; miscible in fat

  • Synonyms

    • 1,6-HEXANEDITHIOL
    • 1191-43-1
    • 1,6-Dimercaptohexane
    • Hexane-1,6-dithiol
    • Hexamethylene dimercaptan
    • 1,6-Hexane dithiol
    • 1,6-Hexanedimercaptan
    • USAF uctl-72
    • 1,6-Hexamethylenedithiol
    • FEMA No. 3495
    • Hexanedithiol-(1,6)
    • NDR-139
    • UNII-RWN7RM884E
    • EINECS 214-735-1
    • RWN7RM884E
    • NSC 29031
    • BRN 1732507
    • NSC-29031
    • SRZXCOWFGPICGA-UHFFFAOYSA-
    • DTXSID60152317
    • 1,6-HEXANEDITHIOL [FHFI]
    • 4-01-00-02559 (Beilstein Handbook Reference)
    • MFCD00004910
    • hexamethylendithiol
    • NSC29031
    • 1,6- dimercaptohexane
    • 1, 6-Hexanedimercaptan
    • WLN: SH6SH
    • 1,6-Hexanedithiol, 96%
    • SCHEMBL64527
    • 1,6-Hexanedithiol, 99.5%
    • DTXCID9074808
    • FEMA 3495
    • CHEBI:173638
    • 1,6-Hexanedithiol, >=97%, FG
    • AKOS015897443
    • AS-57326
    • DB-003162
    • H0334
    • NS00041580
    • D90840
    • Q27288323

  • Applications

    1,6-Hexanedithiol (CAS 1191-43-1) is a bifunctional liquid dithiol with a strong odor that serves as a chain extender and cross-linker in polymer and rubber synthesis, a chemisorbing modifier for metal surfaces (especially gold) to build SAMs used in electrochemical-biosensors, microfluidic chip patterning, and functional gold nanoparticles for drug delivery or plasmonic studies; it also acts as an –SH bridge in thiol-ene/thiol-yne “click” reactions, an organic intermediate in pharmaceutical synthesis, a corrosion inhibitor, an additive for adhesives and lead-free soldering, is exploited in precious-metal extraction technology, and, due to its intense sulfurous smell at trace levels, is formulated as an odorant for gas-leak detection.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 263.23
    methanol 226.3
    isopropanol 249.06
    water 0.11
    ethyl acetate 273.56
    n-propanol 293.7
    acetone 484.32
    n-butanol 351.18
    acetonitrile 190.21
    DMF 358.16
    toluene 283.12
    isobutanol 218.56
    1,4-dioxane 725.2
    methyl acetate 219.71
    THF 1462.19
    2-butanone 386.03
    n-pentanol 219.7
    sec-butanol 259.11
    n-hexane 210.85
    ethylene glycol 43.59
    NMP 434.77
    cyclohexane 524.74
    DMSO 561.59
    n-butyl acetate 485.65
    n-octanol 139.3
    chloroform 1016.92
    n-propyl acetate 255.65
    acetic acid 237.57
    dichloromethane 714.53
    cyclohexanone 821.79
    propylene glycol 70.97
    isopropyl acetate 191.29
    DMAc 235.64
    2-ethoxyethanol 227.29
    isopentanol 254.88
    n-heptane 314.62
    ethyl formate 163.2
    1,2-dichloroethane 477.0
    n-hexanol 361.99
    2-methoxyethanol 361.53
    isobutyl acetate 181.11
    tetrachloromethane 292.49
    n-pentyl acetate 228.59
    transcutol 654.44
    n-heptanol 162.21
    ethylbenzene 121.41
    MIBK 207.59
    2-propoxyethanol 386.01
    tert-butanol 347.22
    MTBE 348.62
    2-butoxyethanol 226.04
    propionic acid 197.57
    o-xylene 147.25
    formic acid 38.69
    diethyl ether 538.94
    m-xylene 142.73
    p-xylene 167.81
    chlorobenzene 317.71
    dimethyl carbonate 67.11
    n-octane 70.24
    formamide 55.56
    cyclopentanone 851.6
    2-pentanone 378.85
    anisole 187.67
    cyclopentyl methyl ether 626.54
    gamma-butyrolactone 593.89
    1-methoxy-2-propanol 268.22
    pyridine 654.45
    3-pentanone 294.62
    furfural 466.16
    n-dodecane 30.81
    diethylene glycol 198.11
    diisopropyl ether 151.38
    tert-amyl alcohol 259.23
    acetylacetone 287.39
    n-hexadecane 35.63
    acetophenone 178.4
    methyl propionate 180.42
    isopentyl acetate 338.68
    trichloroethylene 782.24
    n-nonanol 125.56
    cyclohexanol 423.79
    benzyl alcohol 156.5
    2-ethylhexanol 266.28
    isooctanol 130.27
    dipropyl ether 601.58
    1,2-dichlorobenzene 241.19
    ethyl lactate 88.71
    propylene carbonate 326.02
    n-methylformamide 136.05
    2-pentanol 225.57
    n-pentane 219.92
    1-propoxy-2-propanol 374.2
    1-methoxy-2-propyl acetate 254.62
    2-(2-methoxypropoxy) propanol 155.78
    mesitylene 98.03
    ε-caprolactone 487.32
    p-cymene 127.59
    epichlorohydrin 553.11
    1,1,1-trichloroethane 562.97
    2-aminoethanol 92.81
    morpholine-4-carbaldehyde 395.0
    sulfolane 656.5
    2,2,4-trimethylpentane 55.89
    2-methyltetrahydrofuran 880.38
    n-hexyl acetate 237.05
    isooctane 42.22
    2-(2-butoxyethoxy)ethanol 248.62
    sec-butyl acetate 165.6
    tert-butyl acetate 218.6
    decalin 91.57
    glycerin 99.56
    diglyme 506.87
    acrylic acid 160.54
    isopropyl myristate 110.81
    n-butyric acid 323.05
    acetyl acetate 175.21
    di(2-ethylhexyl) phthalate 87.65
    ethyl propionate 172.62
    nitromethane 260.07
    1,2-diethoxyethane 399.97
    benzonitrile 241.93
    trioctyl phosphate 76.92
    1-bromopropane 546.65
    gamma-valerolactone 644.47
    n-decanol 91.67
    triethyl phosphate 131.41
    4-methyl-2-pentanol 118.8
    propionitrile 254.66
    vinylene carbonate 265.6
    1,1,2-trichlorotrifluoroethane 409.07
    DMS 123.78
    cumene 82.69
    2-octanol 111.61
    2-hexanone 314.42
    octyl acetate 124.52
    limonene 245.47
    1,2-dimethoxyethane 526.24
    ethyl orthosilicate 141.72
    tributyl phosphate 93.9
    diacetone alcohol 211.66
    N,N-dimethylaniline 128.69
    acrylonitrile 239.28
    aniline 248.34
    1,3-propanediol 170.93
    bromobenzene 359.36
    dibromomethane 624.53
    1,1,2,2-tetrachloroethane 692.61
    2-methyl-cyclohexyl acetate 215.89
    tetrabutyl urea 127.02
    diisobutyl methanol 167.07
    2-phenylethanol 183.14
    styrene 174.99
    dioctyl adipate 149.86
    dimethyl sulfate 113.79
    ethyl butyrate 331.41
    methyl lactate 82.9
    butyl lactate 145.1
    diethyl carbonate 179.0
    propanediol butyl ether 155.81
    triethyl orthoformate 249.85
    p-tert-butyltoluene 125.77
    methyl 4-tert-butylbenzoate 157.24
    morpholine 781.01
    tert-butylamine 266.54
    n-dodecanol 74.25
    dimethoxymethane 274.53
    ethylene carbonate 244.28
    cyrene 161.29
    2-ethoxyethyl acetate 218.85
    2-ethylhexyl acetate 307.06
    1,2,4-trichlorobenzene 281.82
    4-methylpyridine 497.11
    dibutyl ether 306.3
    2,6-dimethyl-4-heptanol 167.07
    DEF 295.37
    dimethyl isosorbide 284.37
    tetrachloroethylene 547.95
    eugenol 144.76
    triacetin 187.62
    span 80 204.87
    1,4-butanediol 63.63
    1,1-dichloroethane 512.4
    2-methyl-1-pentanol 174.96
    methyl formate 110.13
    2-methyl-1-butanol 228.79
    n-decane 62.06
    butyronitrile 330.98
    3,7-dimethyl-1-octanol 137.7
    1-chlorooctane 142.34
    1-chlorotetradecane 57.56
    n-nonane 72.15
    undecane 40.44
    tert-butylcyclohexane 71.11
    cyclooctane 146.27
    cyclopentanol 434.4
    tetrahydropyran 1205.46
    tert-amyl methyl ether 254.46
    2,5,8-trioxanonane 310.97
    1-hexene 392.45
    2-isopropoxyethanol 172.49
    2,2,2-trifluoroethanol 72.26
    methyl butyrate 251.04

    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