1,2-Butanedithiol

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  • Identifiers

    CAS number
    16128-68-0

    Molecular formula
    C4H10S2

    SMILES
    CCC(CS)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 86.98%
    Meaty 75.22%
    Onion 65.45%
    Roasted 63.31%
    Garlic 56.22%
    Savory 55.82%
    Alliaceous 53.38%
    Burnt 40.96%
    Fatty 39.29%
    Cooked 39.17%

     

    Flavor
    Sulfurous 70.18%
    Onion 57.93%
    Meaty 55.39%
    Sulfury 49.25%
    Garlic 39.0%
    Roasted 32.65%
    Fishy 30.21%
    Alliaceous 28.76%
    Cooked 27.18%
    Burnt 26.03%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.21 (weak base)

    Molecular weight
    122.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 77.00 °C. @ 28.00 mm Hg

    Flash point

    • 49.29 ˚C est.

    Solubility expt.

    • insoluble in water; miscible in fat

  • Synonyms

    • 1,2-Butanedithiol
    • 16128-68-0
    • butane-1,2-dithiol
    • 1,2-Dimercaptobutane
    • 1,2-Dithiolbutane
    • 1-Ethyl-1,2-ethanedithiol
    • 1,2-butane dithiol
    • FEMA No. 3528
    • UNII-2L7E5T7FUM
    • 2L7E5T7FUM
    • EINECS 240-290-8
    • AI3-61993
    • DTXSID60864665
    • 1,2-BUTANEDITHIOL [FHFI]
    • (+/-)-1,2-BUTANEDITHIOL
    • 1,2-BUTANEDITHIOL, (+/-)-
    • FEMA 3528
    • MFCD00039649
    • SCHEMBL487204
    • DTXCID80813155
    • CHEBI:179051
    • AKOS006275079
    • FB61253
    • AS-56861
    • DB-003155
    • B4071
    • NS00054369
    • D89045
    • EN300-7571475
    • Q27254892

  • Applications

    1,2-Butanedithiol (CAS 16128-68-0) is a bifunctional dithiol with two thiol groups at positions 1 and 2, used as a crosslinking agent and a two-end linker in polymer and coating networks, enabling network formation in polyurethanes, epoxies, and acrylic systems; it also serves as a carbonyl-protecting reagent in organic synthesis by forming dithianes with aldehydes or ketones; it can function as a surface linker for self-assembled monolayers on noble metals for electronics and sensing applications; it provides a versatile building block in organic synthesis to introduce two thiol groups or to generate thioether derivatives; and it may act as a chain-transfer or stabilizing agent in radical polymerizations to help control molecular weight. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 259.74
    methanol 295.54
    isopropanol 154.16
    water 0.74
    ethyl acetate 161.53
    n-propanol 195.63
    acetone 219.31
    n-butanol 221.65
    acetonitrile 106.48
    DMF 153.11
    toluene 73.99
    isobutanol 111.48
    1,4-dioxane 371.85
    methyl acetate 125.05
    THF 589.15
    2-butanone 178.02
    n-pentanol 142.54
    sec-butanol 133.81
    n-hexane 27.1
    ethylene glycol 43.23
    NMP 184.55
    cyclohexane 54.02
    DMSO 282.66
    n-butyl acetate 317.28
    n-octanol 85.64
    chloroform 302.39
    n-propyl acetate 129.47
    acetic acid 182.58
    dichloromethane 228.8
    cyclohexanone 287.07
    propylene glycol 48.52
    isopropyl acetate 102.6
    DMAc 112.2
    2-ethoxyethanol 167.95
    isopentanol 149.5
    n-heptane 60.67
    ethyl formate 104.74
    1,2-dichloroethane 141.82
    n-hexanol 253.09
    2-methoxyethanol 237.16
    isobutyl acetate 82.57
    tetrachloromethane 95.41
    n-pentyl acetate 122.64
    transcutol 536.17
    n-heptanol 108.6
    ethylbenzene 31.57
    MIBK 96.75
    2-propoxyethanol 290.4
    tert-butanol 179.96
    MTBE 149.23
    2-butoxyethanol 158.12
    propionic acid 108.72
    o-xylene 45.1
    formic acid 61.07
    diethyl ether 241.49
    m-xylene 46.94
    p-xylene 44.27
    chlorobenzene 110.96
    dimethyl carbonate 28.05
    n-octane 18.57
    formamide 69.08
    cyclopentanone 291.93
    2-pentanone 182.21
    anisole 86.27
    cyclopentyl methyl ether 203.12
    gamma-butyrolactone 232.27
    1-methoxy-2-propanol 159.69
    pyridine 228.99
    3-pentanone 114.96
    furfural 225.22
    n-dodecane 11.52
    diethylene glycol 186.4
    diisopropyl ether 66.71
    tert-amyl alcohol 137.4
    acetylacetone 156.1
    n-hexadecane 12.66
    acetophenone 77.5
    methyl propionate 83.92
    isopentyl acetate 195.01
    trichloroethylene 251.73
    n-nonanol 78.62
    cyclohexanol 146.42
    benzyl alcohol 76.8
    2-ethylhexanol 147.93
    isooctanol 81.27
    dipropyl ether 221.4
    1,2-dichlorobenzene 85.36
    ethyl lactate 46.3
    propylene carbonate 131.36
    n-methylformamide 86.43
    2-pentanol 122.58
    n-pentane 39.08
    1-propoxy-2-propanol 227.06
    1-methoxy-2-propyl acetate 163.48
    2-(2-methoxypropoxy) propanol 139.19
    mesitylene 34.2
    ε-caprolactone 218.01
    p-cymene 53.54
    epichlorohydrin 219.67
    1,1,1-trichloroethane 157.63
    2-aminoethanol 81.39
    morpholine-4-carbaldehyde 218.04
    sulfolane 246.76
    2,2,4-trimethylpentane 16.84
    2-methyltetrahydrofuran 340.87
    n-hexyl acetate 123.75
    isooctane 14.04
    2-(2-butoxyethoxy)ethanol 194.04
    sec-butyl acetate 78.45
    tert-butyl acetate 117.29
    decalin 18.68
    glycerin 68.84
    diglyme 309.53
    acrylic acid 83.96
    isopropyl myristate 60.23
    n-butyric acid 188.51
    acetyl acetate 100.2
    di(2-ethylhexyl) phthalate 59.5
    ethyl propionate 76.85
    nitromethane 178.84
    1,2-diethoxyethane 274.19
    benzonitrile 105.37
    trioctyl phosphate 48.3
    1-bromopropane 139.51
    gamma-valerolactone 302.7
    n-decanol 59.41
    triethyl phosphate 62.93
    4-methyl-2-pentanol 71.57
    propionitrile 107.3
    vinylene carbonate 108.58
    1,1,2-trichlorotrifluoroethane 161.24
    DMS 70.4
    cumene 28.36
    2-octanol 65.69
    2-hexanone 150.06
    octyl acetate 74.41
    limonene 94.89
    1,2-dimethoxyethane 265.52
    ethyl orthosilicate 69.9
    tributyl phosphate 58.56
    diacetone alcohol 129.82
    N,N-dimethylaniline 56.76
    acrylonitrile 99.77
    aniline 103.14
    1,3-propanediol 129.13
    bromobenzene 103.61
    dibromomethane 180.83
    1,1,2,2-tetrachloroethane 189.2
    2-methyl-cyclohexyl acetate 108.27
    tetrabutyl urea 70.0
    diisobutyl methanol 85.51
    2-phenylethanol 125.01
    styrene 46.2
    dioctyl adipate 84.0
    dimethyl sulfate 46.46
    ethyl butyrate 173.93
    methyl lactate 45.91
    butyl lactate 84.42
    diethyl carbonate 88.4
    propanediol butyl ether 112.21
    triethyl orthoformate 122.61
    p-tert-butyltoluene 54.0
    methyl 4-tert-butylbenzoate 87.82
    morpholine 364.93
    tert-butylamine 122.04
    n-dodecanol 47.97
    dimethoxymethane 137.32
    ethylene carbonate 99.32
    cyrene 111.6
    2-ethoxyethyl acetate 143.37
    2-ethylhexyl acetate 165.45
    1,2,4-trichlorobenzene 104.31
    4-methylpyridine 177.97
    dibutyl ether 120.62
    2,6-dimethyl-4-heptanol 85.51
    DEF 133.7
    dimethyl isosorbide 224.23
    tetrachloroethylene 168.45
    eugenol 96.79
    triacetin 110.78
    span 80 141.66
    1,4-butanediol 52.88
    1,1-dichloroethane 150.42
    2-methyl-1-pentanol 112.79
    methyl formate 61.96
    2-methyl-1-butanol 128.99
    n-decane 20.35
    butyronitrile 168.36
    3,7-dimethyl-1-octanol 83.28
    1-chlorooctane 54.12
    1-chlorotetradecane 25.49
    n-nonane 20.49
    undecane 14.41
    tert-butylcyclohexane 19.22
    cyclooctane 19.73
    cyclopentanol 151.32
    tetrahydropyran 396.15
    tert-amyl methyl ether 107.52
    2,5,8-trioxanonane 245.92
    1-hexene 86.63
    2-isopropoxyethanol 119.11
    2,2,2-trifluoroethanol 47.61
    methyl butyrate 111.24

    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