1,4-Butanedithiol

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  • Identifiers

    CAS number
    1191-08-8

    Molecular formula
    C4H10S2

    SMILES
    C(CCS)CS

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 88.55%
    Meaty 82.52%
    Roasted 56.67%
    Garlic 55.61%
    Onion 55.11%
    Savory 55.08%
    Burnt 50.05%
    Alliaceous 48.94%
    Fatty 42.4%
    Beefy 41.24%

     

    Flavor
    Sulfurous 66.14%
    Meaty 60.75%
    Sulfury 53.26%
    Onion 51.2%
    Garlic 40.56%
    Roasted 37.55%
    Fishy 35.86%
    Fatty 35.27%
    Burnt 35.27%
    Coffee 27.56%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.77 (weak base)

    Molecular weight
    122.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    193°C

    Flash point

    • 59.84 ˚C est.

  • Synonyms

    • 1,4-Butanedithiol
    • 1191-08-8
    • Butane-1,4-dithiol
    • 1,4-Dimercaptobutane
    • Tetramethylenedithiol
    • Tetramethylene dimercaptan
    • 1,4-butane-d8-dithiol
    • 7JD227IUMC
    • EINECS 214-728-3
    • NSC 60198
    • NSC-60198
    • 1219805-46-5
    • DTXSID0061589
    • 1,4-butane dithiol
    • UNII-7JD227IUMC
    • NSC60198
    • MFCD00004906
    • 1,4-Butanedithiol, 97%
    • HS(CH2)4SH
    • SCHEMBL63211
    • DTXCID3033486
    • 1,4-Butanedithiol, >/=95%
    • 1,2-dithiane 1-oxide (reacted)
    • BAA19108
    • 1,4-Butanedithiol, >=97%, FG
    • AKOS015897630
    • AS-56855
    • DB-003158
    • B0829
    • NS00021552
    • D88698
    • EN300-190958
    • Q27268403
    • InChI=1/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H

  • Applications

    1,4-Butanedithiol, CAS 1191-08-8, is a straight-chain dithiol whose two highly reactive –SH groups make it valuable as a cross-linking agent in rubber vulcanization and polyurethane synthesis, a coupling reagent for conducting polymers and hydrogels, a chelating ligand for metal ions in the fabrication of metal–organic frameworks (MOFs) and the stabilization of gold nanoparticles, a key precursor to thioether, sulfone, thiazoline and thiazolidine heterocycles in pharmaceutical research, a protecting/deprotecting reagent for disulfide bonds in peptide chemistry, a corrosion-inhibiting additive, an odorant marker for natural gas, and a surface-modifying agent for electrochemical sensors and energy-conversion devices.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 57.56
    methanol 65.05
    isopropanol 54.22
    water 0.23
    ethyl acetate 63.24
    n-propanol 63.56
    acetone 109.1
    n-butanol 73.61
    acetonitrile 48.55
    DMF 122.18
    toluene 46.92
    isobutanol 49.92
    1,4-dioxane 154.17
    methyl acetate 58.87
    THF 288.31
    2-butanone 91.04
    n-pentanol 55.72
    sec-butanol 58.48
    n-hexane 30.24
    ethylene glycol 18.13
    NMP 171.71
    cyclohexane 57.14
    DMSO 185.0
    n-butyl acetate 115.12
    n-octanol 54.19
    chloroform 198.61
    n-propyl acetate 65.33
    acetic acid 67.84
    dichloromethane 143.09
    cyclohexanone 202.62
    propylene glycol 25.59
    isopropyl acetate 48.8
    DMAc 91.59
    2-ethoxyethanol 70.04
    isopentanol 60.75
    n-heptane 61.18
    ethyl formate 43.4
    1,2-dichloroethane 94.02
    n-hexanol 103.37
    2-methoxyethanol 99.42
    isobutyl acetate 53.55
    tetrachloromethane 65.68
    n-pentyl acetate 69.71
    transcutol 193.76
    n-heptanol 58.92
    ethylbenzene 30.9
    MIBK 58.28
    2-propoxyethanol 121.55
    tert-butanol 78.06
    MTBE 67.89
    2-butoxyethanol 83.26
    propionic acid 57.93
    o-xylene 37.68
    formic acid 15.74
    diethyl ether 80.41
    m-xylene 34.69
    p-xylene 44.37
    chlorobenzene 69.43
    dimethyl carbonate 22.67
    n-octane 19.82
    formamide 19.28
    cyclopentanone 245.54
    2-pentanone 90.46
    anisole 55.64
    cyclopentyl methyl ether 135.87
    gamma-butyrolactone 190.09
    1-methoxy-2-propanol 80.43
    pyridine 121.38
    3-pentanone 70.31
    furfural 157.81
    n-dodecane 14.04
    diethylene glycol 80.09
    diisopropyl ether 31.41
    tert-amyl alcohol 65.38
    acetylacetone 85.97
    n-hexadecane 15.48
    acetophenone 62.37
    methyl propionate 50.08
    isopentyl acetate 92.36
    trichloroethylene 167.3
    n-nonanol 50.32
    cyclohexanol 91.42
    benzyl alcohol 50.01
    2-ethylhexanol 76.93
    isooctanol 49.81
    dipropyl ether 120.31
    1,2-dichlorobenzene 68.27
    ethyl lactate 36.44
    propylene carbonate 105.88
    n-methylformamide 46.79
    2-pentanol 55.42
    n-pentane 29.67
    1-propoxy-2-propanol 115.27
    1-methoxy-2-propyl acetate 78.43
    2-(2-methoxypropoxy) propanol 72.08
    mesitylene 27.6
    ε-caprolactone 132.59
    p-cymene 44.8
    epichlorohydrin 142.7
    1,1,1-trichloroethane 120.61
    2-aminoethanol 31.78
    morpholine-4-carbaldehyde 149.37
    sulfolane 268.15
    2,2,4-trimethylpentane 14.53
    2-methyltetrahydrofuran 188.09
    n-hexyl acetate 80.15
    isooctane 11.06
    2-(2-butoxyethoxy)ethanol 95.43
    sec-butyl acetate 47.52
    tert-butyl acetate 60.6
    decalin 22.72
    glycerin 39.25
    diglyme 172.06
    acrylic acid 53.01
    isopropyl myristate 45.47
    n-butyric acid 87.04
    acetyl acetate 48.2
    di(2-ethylhexyl) phthalate 40.18
    ethyl propionate 50.47
    nitromethane 76.97
    1,2-diethoxyethane 97.61
    benzonitrile 67.8
    trioctyl phosphate 35.24
    1-bromopropane 93.86
    gamma-valerolactone 197.72
    n-decanol 39.99
    triethyl phosphate 46.05
    4-methyl-2-pentanol 35.65
    propionitrile 59.45
    vinylene carbonate 84.28
    1,1,2-trichlorotrifluoroethane 125.25
    DMS 46.33
    cumene 29.04
    2-octanol 44.16
    2-hexanone 81.51
    octyl acetate 53.2
    limonene 69.98
    1,2-dimethoxyethane 132.19
    ethyl orthosilicate 47.57
    tributyl phosphate 38.56
    diacetone alcohol 74.15
    N,N-dimethylaniline 49.99
    acrylonitrile 62.26
    aniline 56.12
    1,3-propanediol 49.52
    bromobenzene 70.42
    dibromomethane 128.31
    1,1,2,2-tetrachloroethane 156.7
    2-methyl-cyclohexyl acetate 74.48
    tetrabutyl urea 55.21
    diisobutyl methanol 53.92
    2-phenylethanol 65.26
    styrene 39.03
    dioctyl adipate 58.63
    dimethyl sulfate 47.74
    ethyl butyrate 85.53
    methyl lactate 34.56
    butyl lactate 55.6
    diethyl carbonate 49.56
    propanediol butyl ether 66.6
    triethyl orthoformate 67.3
    p-tert-butyltoluene 44.79
    methyl 4-tert-butylbenzoate 70.8
    morpholine 150.58
    tert-butylamine 58.61
    n-dodecanol 34.52
    dimethoxymethane 75.48
    ethylene carbonate 68.07
    cyrene 80.83
    2-ethoxyethyl acetate 64.51
    2-ethylhexyl acetate 84.01
    1,2,4-trichlorobenzene 81.34
    4-methylpyridine 102.89
    dibutyl ether 76.42
    2,6-dimethyl-4-heptanol 53.92
    DEF 84.04
    dimethyl isosorbide 128.37
    tetrachloroethylene 124.83
    eugenol 66.53
    triacetin 69.66
    span 80 84.47
    1,4-butanediol 24.35
    1,1-dichloroethane 98.94
    2-methyl-1-pentanol 48.61
    methyl formate 39.32
    2-methyl-1-butanol 54.73
    n-decane 21.84
    butyronitrile 70.91
    3,7-dimethyl-1-octanol 53.4
    1-chlorooctane 51.07
    1-chlorotetradecane 25.37
    n-nonane 22.98
    undecane 16.73
    tert-butylcyclohexane 22.23
    cyclooctane 21.44
    cyclopentanol 106.49
    tetrahydropyran 182.41
    tert-amyl methyl ether 58.71
    2,5,8-trioxanonane 128.49
    1-hexene 65.87
    2-isopropoxyethanol 60.53
    2,2,2-trifluoroethanol 27.83
    methyl butyrate 69.49

    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