4-Mercapto-5-methyl-3(2H)-thiophenone

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  • Identifiers

    CAS number
    26486-09-9

    Molecular formula
    C5H6OS2

    SMILES
    CC1=C(C(=O)CS1)S

    Safety labels

  • Odor profile

    Fragrance
    Meaty 73.59%
    Sulfurous 70.76%
    Roasted 68.85%
    Onion 49.05%
    Savory 46.37%
    Cooked 43.51%
    Garlic 38.63%
    Burnt 34.62%
    Beefy 34.24%
    Alliaceous 33.93%

     

    Flavor
    Nutty 63.04%
    Roasted 59.39%
    Roast 45.33%
    Cooked 44.88%
    Meaty 44.59%
    Sulfur 34.94%
    Popcorn 34.07%
    Chip 32.66%
    Corn 32.56%
    Onion 32.17%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    5.69 (weak acid)

    Molecular weight
    146.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    253°C

    Flash point

    • 96.47 ˚C est.

  • Synonyms

    • 4-Mercapto-5-methyl-3(2H)-thiophenone
    • 5-methyl-4-sulfanyl-2,3-dihydrothiophen-3-one
    • 26486-09-9
    • RefChem:99549
    • SCHEMBL5492938
    • CHEBI:184720
    • 5-methyl-4-sulanylthiophen-3-one
    • DTXSID201287879
    • 5-Methyl-4-sulfanylthiophen-3(2H)-one
    • 26486-09-9

  • Applications

    4-Mercapto-5-methyl-3(2H)-thiophenone (CAS 26486-09-9) is principally used as an intermediate and building block for sulfur-containing heterocycles based on the thiophenone scaffold, with applications in fragrance chemistry and specialty organic synthesis. In cosmetics and personal care, it may participate as a fragrance source or as a scent component in formulations at low levels. In household and cleaning products, it may be explored as a fragrance ingredient or a functional linker in aroma-containing formulations for laundry and cleaners. In industry, it can serve as a precursor for sulfur-containing structures used in polymer materials and adhesives, and may be evaluated for coatings/inks applications, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 264.86
    methanol 421.42
    isopropanol 189.79
    water 71.86
    ethyl acetate 146.92
    n-propanol 200.97
    acetone 403.79
    n-butanol 152.63
    acetonitrile 233.96
    DMF 860.09
    toluene 57.21
    isobutanol 125.63
    1,4-dioxane 559.31
    methyl acetate 267.96
    THF 357.27
    2-butanone 243.51
    n-pentanol 115.67
    sec-butanol 156.0
    n-hexane 6.98
    ethylene glycol 263.23
    NMP 540.89
    cyclohexane 12.74
    DMSO 591.69
    n-butyl acetate 67.97
    n-octanol 73.16
    chloroform 459.14
    n-propyl acetate 93.66
    acetic acid 342.71
    dichloromethane 333.55
    cyclohexanone 259.32
    propylene glycol 201.93
    isopropyl acetate 97.93
    DMAc 608.27
    2-ethoxyethanol 364.56
    isopentanol 109.75
    n-heptane 8.62
    ethyl formate 142.33
    1,2-dichloroethane 189.73
    n-hexanol 87.6
    2-methoxyethanol 619.72
    isobutyl acetate 63.73
    tetrachloromethane 104.85
    n-pentyl acetate 73.92
    transcutol 680.8
    n-heptanol 73.47
    ethylbenzene 49.68
    MIBK 101.62
    2-propoxyethanol 243.9
    tert-butanol 191.31
    MTBE 108.33
    2-butoxyethanol 191.77
    propionic acid 224.39
    o-xylene 66.59
    formic acid 392.93
    diethyl ether 130.69
    m-xylene 51.52
    p-xylene 86.38
    chlorobenzene 108.7
    dimethyl carbonate 138.02
    n-octane 5.86
    formamide 723.04
    cyclopentanone 335.16
    2-pentanone 148.12
    anisole 191.13
    cyclopentyl methyl ether 139.57
    gamma-butyrolactone 374.08
    1-methoxy-2-propanol 386.75
    pyridine 284.28
    3-pentanone 130.08
    furfural 481.07
    n-dodecane 6.27
    diethylene glycol 332.71
    diisopropyl ether 39.61
    tert-amyl alcohol 147.31
    acetylacetone 261.82
    n-hexadecane 7.12
    acetophenone 187.26
    methyl propionate 162.69
    isopentyl acetate 67.96
    trichloroethylene 440.89
    n-nonanol 69.37
    cyclohexanol 127.23
    benzyl alcohol 164.02
    2-ethylhexanol 53.6
    isooctanol 59.97
    dipropyl ether 53.96
    1,2-dichlorobenzene 122.93
    ethyl lactate 96.28
    propylene carbonate 176.94
    n-methylformamide 456.53
    2-pentanol 102.82
    n-pentane 9.82
    1-propoxy-2-propanol 148.96
    1-methoxy-2-propyl acetate 124.9
    2-(2-methoxypropoxy) propanol 185.35
    mesitylene 37.03
    ε-caprolactone 212.82
    p-cymene 32.36
    epichlorohydrin 355.69
    1,1,1-trichloroethane 222.87
    2-aminoethanol 318.07
    morpholine-4-carbaldehyde 699.94
    sulfolane 450.88
    2,2,4-trimethylpentane 6.27
    2-methyltetrahydrofuran 212.45
    n-hexyl acetate 107.52
    isooctane 5.34
    2-(2-butoxyethoxy)ethanol 254.73
    sec-butyl acetate 69.18
    tert-butyl acetate 115.43
    decalin 10.78
    glycerin 353.3
    diglyme 479.01
    acrylic acid 261.17
    isopropyl myristate 51.44
    n-butyric acid 158.38
    acetyl acetate 131.64
    di(2-ethylhexyl) phthalate 58.64
    ethyl propionate 89.08
    nitromethane 749.07
    1,2-diethoxyethane 151.96
    benzonitrile 150.88
    trioctyl phosphate 42.64
    1-bromopropane 69.8
    gamma-valerolactone 555.97
    n-decanol 52.52
    triethyl phosphate 55.83
    4-methyl-2-pentanol 63.02
    propionitrile 133.36
    vinylene carbonate 208.59
    1,1,2-trichlorotrifluoroethane 475.91
    DMS 137.8
    cumene 41.37
    2-octanol 55.47
    2-hexanone 122.75
    octyl acetate 66.4
    limonene 42.48
    1,2-dimethoxyethane 438.59
    ethyl orthosilicate 52.33
    tributyl phosphate 46.81
    diacetone alcohol 200.09
    N,N-dimethylaniline 140.46
    acrylonitrile 216.87
    aniline 150.68
    1,3-propanediol 317.28
    bromobenzene 90.35
    dibromomethane 173.17
    1,1,2,2-tetrachloroethane 342.92
    2-methyl-cyclohexyl acetate 74.09
    tetrabutyl urea 68.02
    diisobutyl methanol 39.6
    2-phenylethanol 125.66
    styrene 59.47
    dioctyl adipate 76.66
    dimethyl sulfate 264.86
    ethyl butyrate 66.74
    methyl lactate 164.56
    butyl lactate 84.51
    diethyl carbonate 55.24
    propanediol butyl ether 187.48
    triethyl orthoformate 59.55
    p-tert-butyltoluene 32.61
    methyl 4-tert-butylbenzoate 138.69
    morpholine 483.76
    tert-butylamine 100.83
    n-dodecanol 41.1
    dimethoxymethane 386.77
    ethylene carbonate 149.43
    cyrene 216.32
    2-ethoxyethyl acetate 141.9
    2-ethylhexyl acetate 54.77
    1,2,4-trichlorobenzene 172.05
    4-methylpyridine 247.81
    dibutyl ether 59.4
    2,6-dimethyl-4-heptanol 39.6
    DEF 219.45
    dimethyl isosorbide 246.73
    tetrachloroethylene 286.47
    eugenol 185.28
    triacetin 163.2
    span 80 147.17
    1,4-butanediol 158.18
    1,1-dichloroethane 186.69
    2-methyl-1-pentanol 90.68
    methyl formate 333.41
    2-methyl-1-butanol 107.4
    n-decane 9.6
    butyronitrile 103.61
    3,7-dimethyl-1-octanol 62.42
    1-chlorooctane 37.0
    1-chlorotetradecane 18.07
    n-nonane 8.1
    undecane 7.47
    tert-butylcyclohexane 9.85
    cyclooctane 5.01
    cyclopentanol 172.26
    tetrahydropyran 216.85
    tert-amyl methyl ether 91.21
    2,5,8-trioxanonane 353.42
    1-hexene 29.23
    2-isopropoxyethanol 217.2
    2,2,2-trifluoroethanol 289.37
    methyl butyrate 119.26

    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