3-Methyl-1,3-butanedithiol

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  • Identifiers

    CAS number
    98139-71-0

    Molecular formula
    C5H12S2

    SMILES
    CC(C)(CCS)S

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 91.26%
    Meaty 82.97%
    Onion 62.68%
    Roasted 61.72%
    Tropical 56.67%
    Savory 53.67%
    Garlic 48.5%
    Alliaceous 46.84%
    Burnt 45.98%
    Grapefruit 41.87%

     

    Flavor
    Sulfurous 76.8%
    Meaty 60.29%
    Onion 56.44%
    Sulfury 53.12%
    Garlic 35.88%
    Roasted 34.1%
    Vegetable 33.42%
    Gassy 32.65%
    Tropical 29.47%
    Burnt 29.2%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    9.0 (weak base)

    Molecular weight
    136.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    180°C

    Flash point

    • 48.87 ˚C est.

  • Synonyms

    • 3-Methyl-1,3-butanedithiol
    • 3-methylbutane-1,3-dithiol
    • WB3XKK89TL
    • Fema No. 4935
    • 1,3-Butanedithiol, 3-methyl-
    • UNII-WB3XKK89TL
    • 98139-71-0
    • RefChem:198336
    • SCHEMBL538029
    • SCHEMBL27745580
    • 98139-71-0

  • Applications

    3-Methyl-1,3-butanedithiol (CAS 98139-71-0) is primarily used as a reactive intermediate in organic synthesis and as a versatile building block for sulfur-containing polymers. In practice it is commonly employed as a curing agent for epoxy resins, enabling thioether crosslinks in coatings and adhesives, and as a chain extender in polyurethanes to impart additional flexibility. It can also function as a bidentate ligand or chelating agent in metal-catalyzed systems and for stabilizing metal nanoparticles, supporting catalyst formulations and advanced electronic materials. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 506.88
    methanol 540.2
    isopropanol 361.06
    water 6.63
    ethyl acetate 246.79
    n-propanol 428.54
    acetone 281.8
    n-butanol 453.7
    acetonitrile 155.4
    DMF 231.16
    toluene 149.67
    isobutanol 287.58
    1,4-dioxane 457.33
    methyl acetate 213.2
    THF 754.27
    2-butanone 306.99
    n-pentanol 283.72
    sec-butanol 372.49
    n-hexane 164.79
    ethylene glycol 142.31
    NMP 319.41
    cyclohexane 179.5
    DMSO 196.26
    n-butyl acetate 332.64
    n-octanol 305.29
    chloroform 404.48
    n-propyl acetate 173.87
    acetic acid 297.76
    dichloromethane 253.86
    cyclohexanone 385.92
    propylene glycol 204.06
    isopropyl acetate 189.03
    DMAc 248.46
    2-ethoxyethanol 335.37
    isopentanol 310.62
    n-heptane 255.66
    ethyl formate 147.21
    1,2-dichloroethane 158.38
    n-hexanol 625.7
    2-methoxyethanol 486.58
    isobutyl acetate 150.6
    tetrachloromethane 144.85
    n-pentyl acetate 210.85
    transcutol 756.11
    n-heptanol 321.51
    ethylbenzene 75.83
    MIBK 184.7
    2-propoxyethanol 639.31
    tert-butanol 396.32
    MTBE 361.73
    2-butoxyethanol 386.42
    propionic acid 232.51
    o-xylene 115.02
    formic acid 121.87
    diethyl ether 419.22
    m-xylene 121.62
    p-xylene 99.72
    chlorobenzene 132.6
    dimethyl carbonate 80.65
    n-octane 79.74
    formamide 93.36
    cyclopentanone 367.9
    2-pentanone 283.93
    anisole 146.36
    cyclopentyl methyl ether 418.06
    gamma-butyrolactone 302.11
    1-methoxy-2-propanol 411.19
    pyridine 230.15
    3-pentanone 229.26
    furfural 237.79
    n-dodecane 51.77
    diethylene glycol 378.56
    diisopropyl ether 175.96
    tert-amyl alcohol 382.32
    acetylacetone 195.28
    n-hexadecane 54.77
    acetophenone 123.54
    methyl propionate 189.8
    isopentyl acetate 279.71
    trichloroethylene 243.0
    n-nonanol 262.13
    cyclohexanol 379.35
    benzyl alcohol 126.03
    2-ethylhexanol 383.81
    isooctanol 222.96
    dipropyl ether 420.6
    1,2-dichlorobenzene 115.4
    ethyl lactate 113.43
    propylene carbonate 189.66
    n-methylformamide 147.36
    2-pentanol 330.81
    n-pentane 189.17
    1-propoxy-2-propanol 554.85
    1-methoxy-2-propyl acetate 277.94
    2-(2-methoxypropoxy) propanol 285.08
    mesitylene 87.52
    ε-caprolactone 314.68
    p-cymene 117.84
    epichlorohydrin 289.39
    1,1,1-trichloroethane 213.01
    2-aminoethanol 247.26
    morpholine-4-carbaldehyde 339.07
    sulfolane 282.78
    2,2,4-trimethylpentane 81.91
    2-methyltetrahydrofuran 552.01
    n-hexyl acetate 303.12
    isooctane 62.03
    2-(2-butoxyethoxy)ethanol 392.22
    sec-butyl acetate 141.34
    tert-butyl acetate 225.84
    decalin 66.8
    glycerin 235.41
    diglyme 507.54
    acrylic acid 167.14
    isopropyl myristate 149.24
    n-butyric acid 318.75
    acetyl acetate 155.05
    di(2-ethylhexyl) phthalate 124.4
    ethyl propionate 148.61
    nitromethane 209.28
    1,2-diethoxyethane 347.95
    benzonitrile 121.91
    trioctyl phosphate 111.89
    1-bromopropane 219.3
    gamma-valerolactone 387.46
    n-decanol 195.53
    triethyl phosphate 107.43
    4-methyl-2-pentanol 192.2
    propionitrile 172.98
    vinylene carbonate 144.01
    1,1,2-trichlorotrifluoroethane 243.49
    DMS 134.16
    cumene 68.36
    2-octanol 209.98
    2-hexanone 222.77
    octyl acetate 193.39
    limonene 205.83
    1,2-dimethoxyethane 363.14
    ethyl orthosilicate 124.96
    tributyl phosphate 121.29
    diacetone alcohol 257.22
    N,N-dimethylaniline 114.87
    acrylonitrile 131.15
    aniline 169.4
    1,3-propanediol 285.31
    bromobenzene 122.21
    dibromomethane 231.04
    1,1,2,2-tetrachloroethane 232.62
    2-methyl-cyclohexyl acetate 208.51
    tetrabutyl urea 150.07
    diisobutyl methanol 193.99
    2-phenylethanol 214.32
    styrene 85.26
    dioctyl adipate 163.0
    dimethyl sulfate 86.99
    ethyl butyrate 223.85
    methyl lactate 128.56
    butyl lactate 190.44
    diethyl carbonate 126.39
    propanediol butyl ether 333.24
    triethyl orthoformate 192.84
    p-tert-butyltoluene 129.86
    methyl 4-tert-butylbenzoate 192.06
    morpholine 530.58
    tert-butylamine 307.75
    n-dodecanol 154.54
    dimethoxymethane 260.33
    ethylene carbonate 142.27
    cyrene 193.67
    2-ethoxyethyl acetate 228.33
    2-ethylhexyl acetate 249.8
    1,2,4-trichlorobenzene 143.59
    4-methylpyridine 212.16
    dibutyl ether 279.5
    2,6-dimethyl-4-heptanol 193.99
    DEF 239.89
    dimethyl isosorbide 357.82
    tetrachloroethylene 189.52
    eugenol 187.35
    triacetin 207.56
    span 80 315.25
    1,4-butanediol 140.26
    1,1-dichloroethane 206.75
    2-methyl-1-pentanol 225.79
    methyl formate 111.58
    2-methyl-1-butanol 328.97
    n-decane 92.14
    butyronitrile 213.45
    3,7-dimethyl-1-octanol 243.3
    1-chlorooctane 176.28
    1-chlorotetradecane 86.88
    n-nonane 98.92
    undecane 65.53
    tert-butylcyclohexane 79.76
    cyclooctane 89.76
    cyclopentanol 365.2
    tetrahydropyran 577.76
    tert-amyl methyl ether 321.17
    2,5,8-trioxanonane 374.88
    1-hexene 248.43
    2-isopropoxyethanol 270.17
    2,2,2-trifluoroethanol 103.92
    methyl butyrate 176.1

    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