4-Mercapto-2-butanone

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  • Identifiers

    CAS number
    34619-12-0

    Molecular formula
    C4H8OS

    SMILES
    CC(=O)CCS

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 85.71%
    Meaty 79.4%
    Onion 62.53%
    Roasted 52.15%
    Garlic 51.31%
    Savory 50.94%
    Alliaceous 48.66%
    Potato 41.25%
    Vegetable 40.95%
    Cheesy 40.33%

     

    Flavor
    Sulfurous 49.76%
    Sweet 44.2%
    Vegetable 34.59%
    Onion 33.67%
    Potato 33.43%
    Fishy 31.49%
    Sulfury 31.07%
    Garlic 29.73%
    Meaty 27.34%
    Cheese 26.69%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    8.02 (weak base)

    Molecular weight
    104.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 59.00 to 60.00 °C. @ 15.00 mm Hg

    Flash point

    • 46.12 ˚C est.

  • Synonyms

    • 4-Mercapto-2-butanone
    • 34619-12-0
    • 4-sulfanylbutan-2-one
    • 2-Keto-4-butanethiol
    • 2-Butanone, 4-mercapto-
    • FEMA No. 3357
    • 1-mercaptobutan-3-one
    • RZB3QJ7Y8Q
    • DTXSID80188193
    • 2-KETO-4-BUTANETHIOL [FHFI]
    • UNII-RZB3QJ7Y8Q
    • 2-Thiahexan-5-one
    • 4-sulanylbutan-2-one
    • 4-mercaptobutan-2-one
    • SCHEMBL441981
    • FEMA 3357
    • DTXCID10110684
    • CHEBI:179439
    • AKOS006278050
    • NS00123072
    • A822323
    • Q27288358
    • 639-613-9

  • Applications

    4-Mercapto-2-butanone (CAS 34619-12-0) is primarily used as an aroma/odorant and as a chemical intermediate. In perfumery, cosmetics, and flavor applications, it may serve as a sulfur-containing fragrance ingredient or fragrance precursor to contribute distinctive notes, and can be used as an aroma precursor in flavor formulations where permitted by regulations. It also serves as a building block in industrial manufacturing for sulfur-containing compounds, such as thioesters and thioethers, used in synthesis. In polymer and materials chemistry, the thiol group enables it to participate in thiol-ene or related polymerization schemes or to modify polymers as a chain-terminating or end-capping agent. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 980.35
    methanol 1678.1
    isopropanol 587.07
    water 125.58
    ethyl acetate 249.52
    n-propanol 583.61
    acetone 721.7
    n-butanol 441.98
    acetonitrile 482.0
    DMF 777.84
    toluene 101.74
    isobutanol 354.91
    1,4-dioxane 592.93
    methyl acetate 330.19
    THF 666.22
    2-butanone 396.66
    n-pentanol 317.73
    sec-butanol 402.44
    n-hexane 76.49
    ethylene glycol 519.52
    NMP 665.48
    cyclohexane 76.28
    DMSO 574.49
    n-butyl acetate 168.68
    n-octanol 206.96
    chloroform 615.01
    n-propyl acetate 159.26
    acetic acid 1163.04
    dichloromethane 460.42
    cyclohexanone 436.76
    propylene glycol 375.87
    isopropyl acetate 137.53
    DMAc 569.78
    2-ethoxyethanol 488.53
    isopentanol 280.32
    n-heptane 53.52
    ethyl formate 217.63
    1,2-dichloroethane 243.26
    n-hexanol 320.52
    2-methoxyethanol 853.37
    isobutyl acetate 108.28
    tetrachloromethane 142.06
    n-pentyl acetate 140.49
    transcutol 1288.31
    n-heptanol 149.75
    ethylbenzene 57.98
    MIBK 143.09
    2-propoxyethanol 498.82
    tert-butanol 514.44
    MTBE 269.47
    2-butoxyethanol 273.84
    propionic acid 478.03
    o-xylene 83.32
    formic acid 710.59
    diethyl ether 325.99
    m-xylene 80.12
    p-xylene 86.08
    chlorobenzene 141.4
    dimethyl carbonate 86.29
    n-octane 20.94
    formamide 561.78
    cyclopentanone 468.93
    2-pentanone 271.08
    anisole 158.94
    cyclopentyl methyl ether 276.56
    gamma-butyrolactone 460.14
    1-methoxy-2-propanol 475.35
    pyridine 305.23
    3-pentanone 206.27
    furfural 448.22
    n-dodecane 18.85
    diethylene glycol 527.28
    diisopropyl ether 83.43
    tert-amyl alcohol 354.1
    acetylacetone 276.39
    n-hexadecane 20.05
    acetophenone 151.9
    methyl propionate 195.19
    isopentyl acetate 140.27
    trichloroethylene 419.43
    n-nonanol 166.45
    cyclohexanol 328.06
    benzyl alcohol 170.51
    2-ethylhexanol 148.92
    isooctanol 107.51
    dipropyl ether 153.1
    1,2-dichlorobenzene 128.96
    ethyl lactate 107.34
    propylene carbonate 209.84
    n-methylformamide 466.01
    2-pentanol 260.14
    n-pentane 80.61
    1-propoxy-2-propanol 313.03
    1-methoxy-2-propyl acetate 178.61
    2-(2-methoxypropoxy) propanol 277.2
    mesitylene 55.24
    ε-caprolactone 335.04
    p-cymene 54.75
    epichlorohydrin 369.93
    1,1,1-trichloroethane 256.13
    2-aminoethanol 630.83
    morpholine-4-carbaldehyde 654.52
    sulfolane 424.59
    2,2,4-trimethylpentane 29.92
    2-methyltetrahydrofuran 449.73
    n-hexyl acetate 234.6
    isooctane 20.28
    2-(2-butoxyethoxy)ethanol 391.93
    sec-butyl acetate 101.95
    tert-butyl acetate 144.44
    decalin 31.07
    glycerin 517.9
    diglyme 560.54
    acrylic acid 471.5
    isopropyl myristate 89.27
    n-butyric acid 372.77
    acetyl acetate 171.85
    di(2-ethylhexyl) phthalate 104.36
    ethyl propionate 125.85
    nitromethane 902.0
    1,2-diethoxyethane 288.86
    benzonitrile 192.02
    trioctyl phosphate 74.78
    1-bromopropane 181.98
    gamma-valerolactone 600.23
    n-decanol 117.17
    triethyl phosphate 68.59
    4-methyl-2-pentanol 125.61
    propionitrile 264.09
    vinylene carbonate 208.88
    1,1,2-trichlorotrifluoroethane 400.15
    DMS 164.65
    cumene 51.22
    2-octanol 111.77
    2-hexanone 218.18
    octyl acetate 120.96
    limonene 93.59
    1,2-dimethoxyethane 533.21
    ethyl orthosilicate 70.44
    tributyl phosphate 89.76
    diacetone alcohol 225.77
    N,N-dimethylaniline 119.51
    acrylonitrile 289.51
    aniline 188.44
    1,3-propanediol 557.29
    bromobenzene 108.83
    dibromomethane 329.56
    1,1,2,2-tetrachloroethane 329.58
    2-methyl-cyclohexyl acetate 113.95
    tetrabutyl urea 122.2
    diisobutyl methanol 79.51
    2-phenylethanol 168.37
    styrene 76.31
    dioctyl adipate 135.14
    dimethyl sulfate 133.69
    ethyl butyrate 116.52
    methyl lactate 161.21
    butyl lactate 138.87
    diethyl carbonate 78.56
    propanediol butyl ether 327.93
    triethyl orthoformate 95.4
    p-tert-butyltoluene 54.06
    methyl 4-tert-butylbenzoate 153.7
    morpholine 650.45
    tert-butylamine 317.0
    n-dodecanol 88.18
    dimethoxymethane 347.55
    ethylene carbonate 170.75
    cyrene 210.92
    2-ethoxyethyl acetate 208.98
    2-ethylhexyl acetate 110.98
    1,2,4-trichlorobenzene 173.94
    4-methylpyridine 280.92
    dibutyl ether 160.37
    2,6-dimethyl-4-heptanol 79.51
    DEF 291.08
    dimethyl isosorbide 311.64
    tetrachloroethylene 275.78
    eugenol 184.32
    triacetin 230.47
    span 80 256.85
    1,4-butanediol 287.14
    1,1-dichloroethane 295.39
    2-methyl-1-pentanol 228.9
    methyl formate 319.17
    2-methyl-1-butanol 294.55
    n-decane 31.65
    butyronitrile 267.32
    3,7-dimethyl-1-octanol 155.57
    1-chlorooctane 96.2
    1-chlorotetradecane 41.26
    n-nonane 32.64
    undecane 23.23
    tert-butylcyclohexane 33.9
    cyclooctane 23.76
    cyclopentanol 388.55
    tetrahydropyran 460.34
    tert-amyl methyl ether 197.59
    2,5,8-trioxanonane 432.04
    1-hexene 162.37
    2-isopropoxyethanol 310.74
    2,2,2-trifluoroethanol 354.19
    methyl butyrate 169.62

    Scent© AI

1 4

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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