Methyldithioacetate

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  • Identifiers

    CAS number
    2168-84-5

    Molecular formula
    C3H6S2

    SMILES
    CC(=S)SC

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 84.37%
    Onion 72.68%
    Garlic 69.98%
    Alliaceous 59.88%
    Meaty 49.23%
    Vegetable 44.35%
    Cooked 43.51%
    Pungent 42.88%
    Savory 42.59%
    Cabbage 41.91%

     

    Flavor
    Sulfurous 69.17%
    Garlic 66.44%
    Onion 62.87%
    Cabbage 48.29%
    Meaty 44.14%
    Sulfur 43.72%
    Vegetable 43.52%
    Alliaceous 42.63%
    Sulfury 42.24%
    Mustard 39.0%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    10.66 (weak base)

    Molecular weight
    106.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    175°C

    Flash point

    • 16.81 ˚C est.

  • Synonyms

    • 2168-84-5
    • Methyldithioacetate
    • Ethane(dithioic) acid, methyl ester
    • RefChem:428008
    • Methyl dithioacetate
    • methyl ethanedithioate
    • 1-(methylsulfanyl)ethane-1-thione
    • methyl ethane(dithioate)
    • Ethane (dithioic) acid, methyl ester
    • CH3CSSCH3
    • SCHEMBL268252
    • SCHEMBL10770961
    • SCHEMBL11099051
    • DTXSID70944285
    • PFWSEYMNCOMKDX-UHFFFAOYSA-N
    • CAA16884
    • EN300-107301
    • G34029
    • InChI=1/C3H6S2/c1-3(4)5-2/h1-2H
    • 2168-84-5

  • Applications

    Methyldithioacetate (CAS 2168-84-5) is primarily used as an organic synthesis building block. It may serve as an intermediate for sulfur-containing compounds, including dithiocarbonyl derivatives, and as a precursor for ligands in organometallic catalysis. It can be employed in thioester-forming reactions and in introducing sulfur substitutions to modify molecular properties. In research and development, methyldithioacetate is commonly evaluated as a starting material for pharmaceutical, agrochemical, or polymer-related compounds, and may be considered for specialized coatings or adhesive formulations under appropriate handling and regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 276.02
    methanol 311.85
    isopropanol 210.57
    water 7.37
    ethyl acetate 420.49
    n-propanol 234.84
    acetone 498.25
    n-butanol 222.66
    acetonitrile 456.0
    DMF 728.16
    toluene 266.53
    isobutanol 154.39
    1,4-dioxane 716.44
    methyl acetate 505.33
    THF 594.58
    2-butanone 495.73
    n-pentanol 153.72
    sec-butanol 226.49
    n-hexane 25.42
    ethylene glycol 83.64
    NMP 613.49
    cyclohexane 50.74
    DMSO 402.5
    n-butyl acetate 233.51
    n-octanol 131.48
    chloroform 994.92
    n-propyl acetate 218.93
    acetic acid 336.3
    dichloromethane 641.23
    cyclohexanone 444.19
    propylene glycol 112.28
    isopropyl acetate 259.87
    DMAc 783.77
    2-ethoxyethanol 313.7
    isopentanol 166.76
    n-heptane 43.8
    ethyl formate 272.35
    1,2-dichloroethane 319.59
    n-hexanol 173.23
    2-methoxyethanol 456.6
    isobutyl acetate 132.4
    tetrachloromethane 280.82
    n-pentyl acetate 199.25
    transcutol 665.73
    n-heptanol 149.21
    ethylbenzene 130.16
    MIBK 198.9
    2-propoxyethanol 324.39
    tert-butanol 256.8
    MTBE 280.13
    2-butoxyethanol 276.81
    propionic acid 261.91
    o-xylene 199.16
    formic acid 147.87
    diethyl ether 316.63
    m-xylene 178.97
    p-xylene 180.64
    chlorobenzene 331.91
    dimethyl carbonate 202.39
    n-octane 22.19
    formamide 290.85
    cyclopentanone 542.65
    2-pentanone 342.65
    anisole 361.37
    cyclopentyl methyl ether 282.53
    gamma-butyrolactone 522.06
    1-methoxy-2-propanol 361.83
    pyridine 602.81
    3-pentanone 316.16
    furfural 700.79
    n-dodecane 18.07
    diethylene glycol 222.12
    diisopropyl ether 109.73
    tert-amyl alcohol 255.2
    acetylacetone 449.08
    n-hexadecane 20.03
    acetophenone 331.27
    methyl propionate 342.36
    isopentyl acetate 189.94
    trichloroethylene 816.94
    n-nonanol 125.64
    cyclohexanol 181.53
    benzyl alcohol 238.17
    2-ethylhexanol 131.23
    isooctanol 118.14
    dipropyl ether 185.13
    1,2-dichlorobenzene 325.57
    ethyl lactate 119.47
    propylene carbonate 303.91
    n-methylformamide 369.49
    2-pentanol 170.38
    n-pentane 38.12
    1-propoxy-2-propanol 263.31
    1-methoxy-2-propyl acetate 285.57
    2-(2-methoxypropoxy) propanol 230.2
    mesitylene 116.53
    ε-caprolactone 385.44
    p-cymene 102.11
    epichlorohydrin 542.92
    1,1,1-trichloroethane 609.99
    2-aminoethanol 160.49
    morpholine-4-carbaldehyde 727.92
    sulfolane 483.54
    2,2,4-trimethylpentane 26.89
    2-methyltetrahydrofuran 411.37
    n-hexyl acetate 222.85
    isooctane 19.63
    2-(2-butoxyethoxy)ethanol 290.35
    sec-butyl acetate 165.44
    tert-butyl acetate 275.75
    decalin 33.52
    glycerin 156.49
    diglyme 596.28
    acrylic acid 251.94
    isopropyl myristate 103.19
    n-butyric acid 300.77
    acetyl acetate 342.18
    di(2-ethylhexyl) phthalate 93.6
    ethyl propionate 205.1
    nitromethane 761.25
    1,2-diethoxyethane 309.56
    benzonitrile 328.47
    trioctyl phosphate 65.71
    1-bromopropane 202.25
    gamma-valerolactone 765.94
    n-decanol 88.9
    triethyl phosphate 121.63
    4-methyl-2-pentanol 104.28
    propionitrile 329.56
    vinylene carbonate 351.72
    1,1,2-trichlorotrifluoroethane 520.11
    DMS 198.64
    cumene 89.47
    2-octanol 106.43
    2-hexanone 249.61
    octyl acetate 133.26
    limonene 139.89
    1,2-dimethoxyethane 501.49
    ethyl orthosilicate 120.81
    tributyl phosphate 74.66
    diacetone alcohol 294.9
    N,N-dimethylaniline 234.13
    acrylonitrile 428.69
    aniline 301.2
    1,3-propanediol 212.88
    bromobenzene 333.08
    dibromomethane 387.81
    1,1,2,2-tetrachloroethane 633.79
    2-methyl-cyclohexyl acetate 169.11
    tetrabutyl urea 99.69
    diisobutyl methanol 87.06
    2-phenylethanol 236.29
    styrene 178.14
    dioctyl adipate 137.67
    dimethyl sulfate 320.31
    ethyl butyrate 214.5
    methyl lactate 188.19
    butyl lactate 140.43
    diethyl carbonate 154.64
    propanediol butyl ether 189.02
    triethyl orthoformate 173.94
    p-tert-butyltoluene 110.11
    methyl 4-tert-butylbenzoate 247.8
    morpholine 645.17
    tert-butylamine 159.74
    n-dodecanol 66.42
    dimethoxymethane 396.05
    ethylene carbonate 257.51
    cyrene 262.49
    2-ethoxyethyl acetate 294.01
    2-ethylhexyl acetate 166.78
    1,2,4-trichlorobenzene 413.85
    4-methylpyridine 565.0
    dibutyl ether 151.79
    2,6-dimethyl-4-heptanol 87.06
    DEF 403.19
    dimethyl isosorbide 390.98
    tetrachloroethylene 453.86
    eugenol 249.56
    triacetin 283.05
    span 80 201.77
    1,4-butanediol 88.37
    1,1-dichloroethane 448.88
    2-methyl-1-pentanol 138.16
    methyl formate 272.72
    2-methyl-1-butanol 172.72
    n-decane 29.59
    butyronitrile 275.24
    3,7-dimethyl-1-octanol 117.4
    1-chlorooctane 97.36
    1-chlorotetradecane 42.13
    n-nonane 27.36
    undecane 22.0
    tert-butylcyclohexane 33.88
    cyclooctane 24.55
    cyclopentanol 204.96
    tetrahydropyran 426.22
    tert-amyl methyl ether 247.7
    2,5,8-trioxanonane 404.38
    1-hexene 82.23
    2-isopropoxyethanol 220.59
    2,2,2-trifluoroethanol 193.21
    methyl butyrate 247.16

    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