Acetyl methyl disulfide

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  • Identifiers

    CAS number
    5813-72-9

    Molecular formula
    C3H6OS2

    SMILES
    CC(=O)SSC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 86.4%
    Onion 76.49%
    Garlic 65.9%
    Alliaceous 62.77%
    Green 55.8%
    Vegetable 52.55%
    Meaty 49.81%
    Savory 47.96%
    Tropical 45.84%
    Cooked 42.5%

     

    Flavor
    Onion 62.18%
    Garlic 58.45%
    Meaty 53.5%
    Sulfurous 52.77%
    Sulfury 50.8%
    Cabbage 47.81%
    Sulfur 43.81%
    Cooked 42.73%
    Roasted 40.62%
    Nutty 39.3%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    7.34 (neutral)

    Molecular weight
    122.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    177°C

    Flash point

    • 52.76 ˚C est.

  • Synonyms

    • Peroxyacetic acid, dithio-, S-methyl ester
    • 5813-72-9
    • Acetyl methyl disulfide
    • S-Methyl dithioperoxyacetate
    • Dithioperoxyacetic acid, S-methyl ester
    • BRN 1740200
    • Ethane(thioperoxoic) acid, methyl ester
    • Acetyl(methyl)persulfide
    • Methyl ethane(dithioperoxo)oate
    • SCHEMBL7533266
    • DTXSID40206847
    • 5813-72-9

  • Applications

    Acetyl methyl disulfide (CAS 5813-72-9) is primarily used as an organic synthesis intermediate and a specialized reagent in chemical production. In perfumery and personal care, it may serve as an odorant or sulfur-containing fixative to help stabilize and extend fragrance. In polymer and coating chemistry, it is used as a sulfur-containing reagent to introduce disulfide functionality or as a crosslinking/chain-transfer agent to modify polymer properties. It can serve as a building block for sulfur-containing compounds used in pharmaceutical or agrochemical intermediates. In industrial manufacturing, it is considered an intermediate for preparing specialty materials and intermediates for formulations under controlled conditions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 870.06
    methanol 1133.65
    isopropanol 680.76
    water 60.7
    ethyl acetate 1355.57
    n-propanol 649.86
    acetone 1834.52
    n-butanol 567.46
    acetonitrile 1478.81
    DMF 2470.51
    toluene 1020.45
    isobutanol 442.38
    1,4-dioxane 2371.61
    methyl acetate 1301.91
    THF 2473.32
    2-butanone 1191.32
    n-pentanol 388.61
    sec-butanol 570.93
    n-hexane 188.17
    ethylene glycol 394.84
    NMP 2730.14
    cyclohexane 422.72
    DMSO 1537.83
    n-butyl acetate 532.94
    n-octanol 354.62
    chloroform 2340.97
    n-propyl acetate 532.53
    acetic acid 1521.51
    dichloromethane 1978.27
    cyclohexanone 1737.7
    propylene glycol 363.1
    isopropyl acetate 754.57
    DMAc 1857.31
    2-ethoxyethanol 954.62
    isopentanol 414.84
    n-heptane 151.75
    ethyl formate 767.23
    1,2-dichloroethane 1115.26
    n-hexanol 465.1
    2-methoxyethanol 1776.26
    isobutyl acetate 295.52
    tetrachloromethane 596.51
    n-pentyl acetate 460.2
    transcutol 2136.36
    n-heptanol 249.51
    ethylbenzene 386.16
    MIBK 560.15
    2-propoxyethanol 995.53
    tert-butanol 782.2
    MTBE 749.08
    2-butoxyethanol 492.65
    propionic acid 828.1
    o-xylene 575.57
    formic acid 760.81
    diethyl ether 1238.75
    m-xylene 673.82
    p-xylene 439.35
    chlorobenzene 995.71
    dimethyl carbonate 599.87
    n-octane 68.16
    formamide 1067.19
    cyclopentanone 1891.15
    2-pentanone 1056.88
    anisole 907.05
    cyclopentyl methyl ether 1504.69
    gamma-butyrolactone 2092.3
    1-methoxy-2-propanol 1333.18
    pyridine 1660.89
    3-pentanone 907.22
    furfural 2087.58
    n-dodecane 57.35
    diethylene glycol 892.71
    diisopropyl ether 394.95
    tert-amyl alcohol 615.11
    acetylacetone 1552.49
    n-hexadecane 65.58
    acetophenone 707.55
    methyl propionate 1108.88
    isopentyl acetate 410.73
    trichloroethylene 2236.36
    n-nonanol 307.04
    cyclohexanol 888.03
    benzyl alcohol 556.39
    2-ethylhexanol 296.37
    isooctanol 198.07
    dipropyl ether 510.48
    1,2-dichlorobenzene 829.61
    ethyl lactate 299.86
    propylene carbonate 980.92
    n-methylformamide 1250.98
    2-pentanol 479.73
    n-pentane 202.78
    1-propoxy-2-propanol 676.91
    1-methoxy-2-propyl acetate 698.62
    2-(2-methoxypropoxy) propanol 560.49
    mesitylene 407.96
    ε-caprolactone 1418.15
    p-cymene 229.8
    epichlorohydrin 1789.48
    1,1,1-trichloroethane 1463.8
    2-aminoethanol 557.56
    morpholine-4-carbaldehyde 2672.18
    sulfolane 1858.0
    2,2,4-trimethylpentane 92.21
    2-methyltetrahydrofuran 1821.97
    n-hexyl acetate 727.93
    isooctane 70.26
    2-(2-butoxyethoxy)ethanol 801.22
    sec-butyl acetate 392.32
    tert-butyl acetate 784.45
    decalin 159.98
    glycerin 651.79
    diglyme 1378.73
    acrylic acid 833.47
    isopropyl myristate 286.08
    n-butyric acid 871.86
    acetyl acetate 1040.33
    di(2-ethylhexyl) phthalate 231.89
    ethyl propionate 594.29
    nitromethane 3046.81
    1,2-diethoxyethane 770.86
    benzonitrile 786.6
    trioctyl phosphate 175.39
    1-bromopropane 686.88
    gamma-valerolactone 2672.32
    n-decanol 226.91
    triethyl phosphate 265.1
    4-methyl-2-pentanol 263.1
    propionitrile 762.17
    vinylene carbonate 970.44
    1,1,2-trichlorotrifluoroethane 1304.19
    DMS 650.61
    cumene 246.62
    2-octanol 216.86
    2-hexanone 546.94
    octyl acetate 373.29
    limonene 364.5
    1,2-dimethoxyethane 1371.51
    ethyl orthosilicate 264.95
    tributyl phosphate 217.7
    diacetone alcohol 826.48
    N,N-dimethylaniline 591.47
    acrylonitrile 1020.43
    aniline 926.24
    1,3-propanediol 729.29
    bromobenzene 1041.69
    dibromomethane 1334.92
    1,1,2,2-tetrachloroethane 1577.31
    2-methyl-cyclohexyl acetate 371.41
    tetrabutyl urea 316.49
    diisobutyl methanol 205.62
    2-phenylethanol 503.65
    styrene 541.73
    dioctyl adipate 371.66
    dimethyl sulfate 847.04
    ethyl butyrate 461.13
    methyl lactate 584.38
    butyl lactate 317.96
    diethyl carbonate 315.09
    propanediol butyl ether 480.69
    triethyl orthoformate 360.28
    p-tert-butyltoluene 235.39
    methyl 4-tert-butylbenzoate 582.79
    morpholine 2241.3
    tert-butylamine 511.11
    n-dodecanol 183.07
    dimethoxymethane 1545.08
    ethylene carbonate 808.1
    cyrene 616.87
    2-ethoxyethyl acetate 718.91
    2-ethylhexyl acetate 366.76
    1,2,4-trichlorobenzene 966.48
    4-methylpyridine 1588.74
    dibutyl ether 446.63
    2,6-dimethyl-4-heptanol 205.62
    DEF 1299.17
    dimethyl isosorbide 992.61
    tetrachloroethylene 1118.73
    eugenol 560.4
    triacetin 709.12
    span 80 527.64
    1,4-butanediol 296.76
    1,1-dichloroethane 1278.3
    2-methyl-1-pentanol 319.06
    methyl formate 1054.69
    2-methyl-1-butanol 426.95
    n-decane 92.39
    butyronitrile 744.17
    3,7-dimethyl-1-octanol 312.39
    1-chlorooctane 293.88
    1-chlorotetradecane 131.76
    n-nonane 97.73
    undecane 69.22
    tert-butylcyclohexane 136.4
    cyclooctane 165.45
    cyclopentanol 879.32
    tetrahydropyran 1769.49
    tert-amyl methyl ether 710.33
    2,5,8-trioxanonane 992.04
    1-hexene 378.2
    2-isopropoxyethanol 621.41
    2,2,2-trifluoroethanol 721.33
    methyl butyrate 638.28

    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