1-Methyldithio-2-propanone

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  • Identifiers

    CAS number
    122861-78-3

    Molecular formula
    C4H8OS2

    SMILES
    CC(=O)CSSC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 77.35%
    Onion 71.9%
    Green 60.68%
    Sweet 58.51%
    Garlic 58.05%
    Vegetable 55.55%
    Alliaceous 55.11%
    Meaty 49.36%
    Savory 44.06%
    Potato 41.57%

     

    Flavor
    Onion 61.13%
    Garlic 57.07%
    Sulfurous 55.37%
    Sulfury 49.03%
    Meaty 48.83%
    Cabbage 43.47%
    Vegetable 43.02%
    Roasted 39.36%
    Potato 39.06%
    Cooked 37.55%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    5.33 (weak acid)

    Molecular weight
    136.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    218°C

    Flash point

    • 67.54 ˚C est.

    Solubility expt.

    • Soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 1-Methyldithio-2-propanone
    • Acetonylmethyl perdisulfide
    • 122861-78-3
    • 2-Propanone, 1-(methyldithio)-
    • 1-(Methyldithio)-2-propanone
    • UNII-513B7U71D6
    • 1-(methyldisulfanyl)propan-2-one
    • J3.151.976D
    • 513B7U71D6
    • 2-Propanone, 1-(methyldithio)- (9CI)
    • FEMA NO. 4696
    • DTXSID501020135
    • 1-(METHYLDISULFANYL)ACETONE
    • METHYL 2-OXOPROPYL DISULFIDE
    • 1-METHYLDISULFANYLPROPAN-2-ONE
    • SCHEMBL5134497
    • DTXCID701477976
    • DB-270820
    • NS00126872
    • Q27260852

  • Applications

    1-Methyldithio-2-propanone (CAS 122861-78-3) is primarily used as an organic synthesis intermediate, enabling introduction of sulfur-containing moieties and ketone functionality through thioacetalization and related transformations. It serves as a precursor for sulfur-containing monomers used in specialty polymers and coatings, and is evaluated for building blocks in fragrance chemistry as an odor-active intermediate. In some formulation contexts it can appear as a reactive component in adhesives or cleaning chemistries, subject to regional regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 931.13
    methanol 1283.97
    isopropanol 789.84
    water 56.92
    ethyl acetate 836.0
    n-propanol 705.68
    acetone 1669.08
    n-butanol 549.01
    acetonitrile 1152.75
    DMF 2518.46
    toluene 672.09
    isobutanol 489.06
    1,4-dioxane 1431.62
    methyl acetate 1008.64
    THF 1365.28
    2-butanone 1113.53
    n-pentanol 317.66
    sec-butanol 640.86
    n-hexane 111.56
    ethylene glycol 624.42
    NMP 1430.85
    cyclohexane 220.17
    DMSO 1505.97
    n-butyl acetate 303.55
    n-octanol 313.42
    chloroform 1967.58
    n-propyl acetate 322.87
    acetic acid 690.31
    dichloromethane 1467.15
    cyclohexanone 1316.3
    propylene glycol 696.6
    isopropyl acetate 458.34
    DMAc 1761.74
    2-ethoxyethanol 726.06
    isopentanol 384.24
    n-heptane 96.0
    ethyl formate 547.48
    1,2-dichloroethane 814.76
    n-hexanol 424.66
    2-methoxyethanol 1606.15
    isobutyl acetate 221.15
    tetrachloromethane 454.23
    n-pentyl acetate 282.12
    transcutol 1390.11
    n-heptanol 231.84
    ethylbenzene 263.87
    MIBK 475.47
    2-propoxyethanol 879.21
    tert-butanol 741.65
    MTBE 570.8
    2-butoxyethanol 422.43
    propionic acid 697.76
    o-xylene 430.04
    formic acid 413.83
    diethyl ether 694.65
    m-xylene 455.49
    p-xylene 327.35
    chlorobenzene 624.66
    dimethyl carbonate 431.54
    n-octane 47.6
    formamide 505.03
    cyclopentanone 1402.88
    2-pentanone 847.78
    anisole 602.46
    cyclopentyl methyl ether 864.34
    gamma-butyrolactone 1213.51
    1-methoxy-2-propanol 1237.43
    pyridine 1071.24
    3-pentanone 731.31
    furfural 1330.71
    n-dodecane 43.7
    diethylene glycol 899.0
    diisopropyl ether 216.87
    tert-amyl alcohol 560.0
    acetylacetone 1119.28
    n-hexadecane 49.57
    acetophenone 534.93
    methyl propionate 798.71
    isopentyl acetate 266.82
    trichloroethylene 1579.32
    n-nonanol 261.92
    cyclohexanol 724.72
    benzyl alcohol 473.33
    2-ethylhexanol 239.5
    isooctanol 177.58
    dipropyl ether 290.94
    1,2-dichlorobenzene 566.29
    ethyl lactate 280.34
    propylene carbonate 597.05
    n-methylformamide 1025.41
    2-pentanol 416.09
    n-pentane 122.38
    1-propoxy-2-propanol 593.02
    1-methoxy-2-propyl acetate 509.82
    2-(2-methoxypropoxy) propanol 449.77
    mesitylene 284.45
    ε-caprolactone 875.02
    p-cymene 162.58
    epichlorohydrin 1184.18
    1,1,1-trichloroethane 1071.3
    2-aminoethanol 695.39
    morpholine-4-carbaldehyde 1706.95
    sulfolane 1291.59
    2,2,4-trimethylpentane 59.38
    2-methyltetrahydrofuran 982.82
    n-hexyl acetate 456.05
    isooctane 49.59
    2-(2-butoxyethoxy)ethanol 583.55
    sec-butyl acetate 240.97
    tert-butyl acetate 481.89
    decalin 95.98
    glycerin 913.59
    diglyme 945.41
    acrylic acid 705.01
    isopropyl myristate 196.01
    n-butyric acid 634.2
    acetyl acetate 554.27
    di(2-ethylhexyl) phthalate 186.1
    ethyl propionate 362.02
    nitromethane 1495.14
    1,2-diethoxyethane 462.54
    benzonitrile 621.46
    trioctyl phosphate 144.55
    1-bromopropane 534.67
    gamma-valerolactone 1781.59
    n-decanol 200.36
    triethyl phosphate 169.45
    4-methyl-2-pentanol 235.0
    propionitrile 699.33
    vinylene carbonate 657.35
    1,1,2-trichlorotrifluoroethane 1115.13
    DMS 495.48
    cumene 176.5
    2-octanol 198.02
    2-hexanone 408.35
    octyl acetate 249.79
    limonene 254.2
    1,2-dimethoxyethane 1022.26
    ethyl orthosilicate 163.33
    tributyl phosphate 155.8
    diacetone alcohol 693.49
    N,N-dimethylaniline 400.57
    acrylonitrile 932.03
    aniline 669.01
    1,3-propanediol 749.25
    bromobenzene 632.39
    dibromomethane 1007.98
    1,1,2,2-tetrachloroethane 1351.12
    2-methyl-cyclohexyl acetate 240.37
    tetrabutyl urea 229.96
    diisobutyl methanol 170.74
    2-phenylethanol 417.45
    styrene 355.2
    dioctyl adipate 253.1
    dimethyl sulfate 716.55
    ethyl butyrate 257.46
    methyl lactate 581.05
    butyl lactate 270.62
    diethyl carbonate 181.26
    propanediol butyl ether 554.33
    triethyl orthoformate 200.0
    p-tert-butyltoluene 174.83
    methyl 4-tert-butylbenzoate 438.36
    morpholine 1431.92
    tert-butylamine 429.26
    n-dodecanol 159.4
    dimethoxymethane 1181.47
    ethylene carbonate 533.56
    cyrene 462.46
    2-ethoxyethyl acetate 444.09
    2-ethylhexyl acetate 218.06
    1,2,4-trichlorobenzene 689.08
    4-methylpyridine 1094.89
    dibutyl ether 271.92
    2,6-dimethyl-4-heptanol 170.74
    DEF 934.79
    dimethyl isosorbide 614.12
    tetrachloroethylene 905.97
    eugenol 436.23
    triacetin 509.4
    span 80 437.87
    1,4-butanediol 317.03
    1,1-dichloroethane 1082.67
    2-methyl-1-pentanol 248.0
    methyl formate 826.82
    2-methyl-1-butanol 403.75
    n-decane 70.68
    butyronitrile 577.94
    3,7-dimethyl-1-octanol 270.14
    1-chlorooctane 227.6
    1-chlorotetradecane 100.39
    n-nonane 74.57
    undecane 53.13
    tert-butylcyclohexane 86.02
    cyclooctane 94.01
    cyclopentanol 731.93
    tetrahydropyran 1071.03
    tert-amyl methyl ether 473.75
    2,5,8-trioxanonane 695.94
    1-hexene 243.0
    2-isopropoxyethanol 462.01
    2,2,2-trifluoroethanol 420.51
    methyl butyrate 425.57

    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