3-Mercapto-2-butanone

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  • Identifiers

    CAS number
    40789-98-8

    Molecular formula
    C4H8OS

    SMILES
    CC(C(=O)C)S

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Sulfurous 86.69%
    Meaty 85.45%
    Roasted 70.52%
    Onion 68.1%
    Savory 60.04%
    Alliaceous 49.56%
    Coffee 48.23%
    Garlic 48.15%
    Beefy 45.93%
    Burnt 45.65%

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  • Properties

    XLogP3-AA
    0.7

    Molecular weight
    104.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    142°C

    Flash point est.
    39.61 ˚C

    Solubility expt.

    • slightly soluble in water; soluble in alcohol, ether, pyridine and aqueous alkalis

  • Synonyms

    • 3-Mercapto-2-butanone
    • 40789-98-8
    • 2-Mercapto-3-butanone
    • 3-sulfanylbutan-2-one
    • 2-BUTANONE, 3-MERCAPTO-
    • FEMA No. 3298
    • Mercapto-3 butanone-2
    • BRN 1737689
    • Mercapto-3 butanone-2 [French]
    • EINECS 255-082-2
    • UNII-99G79565PJ
    • 99G79565PJ
    • DTXSID90866016
    • 4-01-00-03993 (Beilstein Handbook Reference)
    • 3-MERCAPTO-2-BUTANONE [FHFI]
    • (+/-)-3-MERCAPTO-2-BUTANONE
    • 3-Mercaptobutan-2-one
    • MFCD00085206
    • 3-sulanylbutan-2-one
    • 3-mercapto-2- butanone
    • SCHEMBL641605
    • DTXCID70814358
    • CHEBI:166838
    • AKOS015897447
    • 3-Mercapto-2-butanone, >=95%, FG
    • LS-13000
    • M1844
    • NS00056815
    • EN300-93727
    • D91540
    • Q27272205
    • 255-082-2

  • Applications

    3-Mercapto-2-butanone (CAS 40789-98-8) is a highly odorous mercapto-ketone widely used in flavor and fragrance technology: it delivers powerful roasted-meat, fried-onion, roasted-coffee, tropical-fruit and caramel-dairy notes at extremely low thresholds; food technologists add it to instant seasonings, soy sauce, soups, snacks, meat products, beverages and confectionery to enhance sulfurous umami depth; perfumers dose trace amounts in fine fragrances and cosmetics to impart subtle smoky nuances; aroma scientists employ it as a reference standard for GC-O calibration, sensory panel training and mechanistic studies on sulfur aroma formation; synthetic chemists also use it as an intermediate for preparing specialized thiol-ketone derivatives.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 738.97
    methanol 1203.42
    isopropanol 499.79
    water 188.38
    ethyl acetate 198.76
    n-propanol 463.54
    acetone 467.3
    n-butanol 360.02
    acetonitrile 456.26
    DMF 597.23
    toluene 53.0
    isobutanol 306.04
    1,4-dioxane 425.24
    methyl acetate 349.2
    THF 345.1
    2-butanone 333.06
    n-pentanol 248.03
    sec-butanol 401.17
    n-hexane 19.62
    ethylene glycol 336.84
    NMP 434.15
    cyclohexane 15.74
    DMSO 369.63
    n-butyl acetate 71.1
    n-octanol 120.16
    chloroform 447.16
    n-propyl acetate 97.39
    acetic acid 699.44
    dichloromethane 327.9
    cyclohexanone 240.6
    propylene glycol 337.89
    isopropyl acetate 102.73
    DMAc 558.07
    2-ethoxyethanol 422.17
    isopentanol 251.86
    n-heptane 13.3
    ethyl formate 199.74
    1,2-dichloroethane 154.54
    n-hexanol 160.54
    2-methoxyethanol 716.3
    isobutyl acetate 58.87
    tetrachloromethane 116.09
    n-pentyl acetate 93.91
    transcutol 727.05
    n-heptanol 120.66
    ethylbenzene 40.71
    MIBK 97.16
    2-propoxyethanol 268.72
    tert-butanol 435.93
    MTBE 193.96
    2-butoxyethanol 228.48
    propionic acid 417.52
    o-xylene 58.37
    formic acid 581.36
    diethyl ether 173.52
    m-xylene 43.12
    p-xylene 67.71
    chlorobenzene 90.28
    dimethyl carbonate 77.33
    n-octane 7.82
    formamide 719.08
    cyclopentanone 293.18
    2-pentanone 176.83
    anisole 132.72
    cyclopentyl methyl ether 129.1
    gamma-butyrolactone 319.42
    1-methoxy-2-propanol 391.27
    pyridine 278.7
    3-pentanone 133.66
    furfural 374.62
    n-dodecane 6.64
    diethylene glycol 301.58
    diisopropyl ether 41.71
    tert-amyl alcohol 361.9
    acetylacetone 199.5
    n-hexadecane 7.08
    acetophenone 131.25
    methyl propionate 172.1
    isopentyl acetate 67.57
    trichloroethylene 323.53
    n-nonanol 99.35
    cyclohexanol 183.49
    benzyl alcohol 169.1
    2-ethylhexanol 80.35
    isooctanol 90.57
    dipropyl ether 55.78
    1,2-dichlorobenzene 90.43
    ethyl lactate 79.79
    propylene carbonate 154.68
    n-methylformamide 493.77
    2-pentanol 206.15
    n-pentane 22.82
    1-propoxy-2-propanol 156.77
    1-methoxy-2-propyl acetate 95.43
    2-(2-methoxypropoxy) propanol 167.81
    mesitylene 28.26
    ε-caprolactone 224.46
    p-cymene 29.04
    epichlorohydrin 293.25
    1,1,1-trichloroethane 191.5
    2-aminoethanol 519.64
    morpholine-4-carbaldehyde 488.74
    sulfolane 267.55
    2,2,4-trimethylpentane 15.26
    2-methyltetrahydrofuran 270.37
    n-hexyl acetate 136.97
    isooctane 8.24
    2-(2-butoxyethoxy)ethanol 248.94
    sec-butyl acetate 66.64
    tert-butyl acetate 101.27
    decalin 12.82
    glycerin 397.16
    diglyme 398.38
    acrylic acid 384.12
    isopropyl myristate 44.95
    n-butyric acid 330.9
    acetyl acetate 127.01
    di(2-ethylhexyl) phthalate 58.85
    ethyl propionate 81.29
    nitromethane 800.16
    1,2-diethoxyethane 146.66
    benzonitrile 149.81
    trioctyl phosphate 39.1
    1-bromopropane 93.65
    gamma-valerolactone 438.63
    n-decanol 65.98
    triethyl phosphate 42.72
    4-methyl-2-pentanol 100.5
    propionitrile 232.3
    vinylene carbonate 161.85
    1,1,2-trichlorotrifluoroethane 367.09
    DMS 96.56
    cumene 35.91
    2-octanol 84.03
    2-hexanone 126.72
    octyl acetate 63.12
    limonene 43.3
    1,2-dimethoxyethane 402.17
    ethyl orthosilicate 42.6
    tributyl phosphate 43.44
    diacetone alcohol 189.13
    N,N-dimethylaniline 100.68
    acrylonitrile 303.61
    aniline 159.5
    1,3-propanediol 487.54
    bromobenzene 63.15
    dibromomethane 189.24
    1,1,2,2-tetrachloroethane 267.02
    2-methyl-cyclohexyl acetate 65.82
    tetrabutyl urea 57.22
    diisobutyl methanol 42.47
    2-phenylethanol 119.88
    styrene 49.61
    dioctyl adipate 68.59
    dimethyl sulfate 118.75
    ethyl butyrate 59.57
    methyl lactate 142.18
    butyl lactate 89.85
    diethyl carbonate 45.78
    propanediol butyl ether 242.92
    triethyl orthoformate 51.0
    p-tert-butyltoluene 28.19
    methyl 4-tert-butylbenzoate 111.65
    morpholine 480.2
    tert-butylamine 222.18
    n-dodecanol 45.99
    dimethoxymethane 227.04
    ethylene carbonate 120.07
    cyrene 158.64
    2-ethoxyethyl acetate 147.87
    2-ethylhexyl acetate 52.8
    1,2,4-trichlorobenzene 129.48
    4-methylpyridine 250.27
    dibutyl ether 71.51
    2,6-dimethyl-4-heptanol 42.47
    DEF 226.76
    dimethyl isosorbide 178.78
    tetrachloroethylene 233.44
    eugenol 140.7
    triacetin 143.24
    span 80 146.33
    1,4-butanediol 231.08
    1,1-dichloroethane 206.24
    2-methyl-1-pentanol 197.61
    methyl formate 307.54
    2-methyl-1-butanol 258.21
    n-decane 12.1
    butyronitrile 212.95
    3,7-dimethyl-1-octanol 90.7
    1-chlorooctane 46.09
    1-chlorotetradecane 16.52
    n-nonane 11.38
    undecane 8.52
    tert-butylcyclohexane 15.04
    cyclooctane 6.07
    cyclopentanol 249.37
    tetrahydropyran 235.99
    tert-amyl methyl ether 138.02
    2,5,8-trioxanonane 260.28
    1-hexene 67.68
    2-isopropoxyethanol 251.63
    2,2,2-trifluoroethanol 343.26
    methyl butyrate 118.82

    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