S-(Methylthiomethyl) 2-methylpropanethioate

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  • Identifiers

    CAS number
    77974-85-7

    Molecular formula
    C6H12OS2

    SMILES
    CC(C)C(=O)SCSC

  • Odor profile

    Fragrance
    Fruity 86.18%
    Sulfurous 82.57%
    Tropical 75.57%
    Green 63.98%
    Cheesy 59.73%
    Vegetable 55.77%
    Onion 50.35%
    Alliaceous 41.47%
    Garlic 40.11%
    Cabbage 39.66%

     

    Flavor
    Sulfurous 58.45%
    Onion 56.19%
    Garlic 44.68%
    Sulfury 38.89%
    Cabbage 38.0%
    Cooked 36.81%
    Alliaceous 33.67%
    Roasted 29.21%
    Meaty 28.92%
    Cheese 26.57%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    5.94 (weak acid)

    Molecular weight
    164.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    243°C

    Flash point

    • 90.67 ˚C est.

  • Synonyms

    • S-(METHYLTHIOMETHYL) 2-METHYLPROPANETHIOATE
    • UNII-NC83XA7LMV
    • NC83XA7LMV
    • 77974-85-7
    • Propanethioic acid, 2-methyl-, S-((methylthio)methyl) ester
    • DTXSID60703787
    • NS00120535
    • S-[(Methylsulfanyl)methyl] 2-methylpropanethioate
    • Q27284793

  • Applications

    S-(Methylthiomethyl) 2-methylpropanothioate (CAS 77974-85-7) is an organosulfur thioester that can function as an acyl-transfer reagent and synthetic intermediate in organic chemistry. In industrial manufacturing, it may serve as a building block for sulfur-containing compounds and as a precursor for specialty fragrance and odor-active materials, including potential applications in perfumery and flavor chemistry. It may also be evaluated for use in coatings, inks, and adhesives as a reactive sulfur-containing intermediate enabling thioester-based functionalization, and in polymer formulations as a compatibilizer or functionalizing agent. In cosmetics/personal care and household products, it is sometimes explored as a fragrance component or odorant under appropriate formulation controls. In pharmaceutical and agrochemical research, it can serve as a synthetic intermediate for further transformations, with handling and regulatory constraints depending on the locality.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 269.3
    methanol 269.1
    isopropanol 260.19
    water 0.75
    ethyl acetate 266.11
    n-propanol 241.58
    acetone 449.91
    n-butanol 240.58
    acetonitrile 334.78
    DMF 666.84
    toluene 360.78
    isobutanol 200.76
    1,4-dioxane 585.17
    methyl acetate 360.11
    THF 690.83
    2-butanone 473.47
    n-pentanol 228.54
    sec-butanol 264.09
    n-hexane 50.14
    ethylene glycol 55.59
    NMP 779.91
    cyclohexane 116.13
    DMSO 496.18
    n-butyl acetate 456.5
    n-octanol 249.43
    chloroform 1501.8
    n-propyl acetate 312.08
    acetic acid 297.13
    dichloromethane 1102.03
    cyclohexanone 852.09
    propylene glycol 85.59
    isopropyl acetate 183.51
    DMAc 584.23
    2-ethoxyethanol 283.73
    isopentanol 220.52
    n-heptane 60.61
    ethyl formate 282.88
    1,2-dichloroethane 542.91
    n-hexanol 291.85
    2-methoxyethanol 332.65
    isobutyl acetate 209.07
    tetrachloromethane 290.86
    n-pentyl acetate 340.18
    transcutol 767.87
    n-heptanol 199.34
    ethylbenzene 251.57
    MIBK 205.36
    2-propoxyethanol 352.68
    tert-butanol 294.85
    MTBE 265.69
    2-butoxyethanol 292.06
    propionic acid 269.05
    o-xylene 277.34
    formic acid 82.35
    diethyl ether 201.93
    m-xylene 250.81
    p-xylene 370.05
    chlorobenzene 536.56
    dimethyl carbonate 105.12
    n-octane 39.5
    formamide 141.95
    cyclopentanone 835.83
    2-pentanone 315.35
    anisole 390.45
    cyclopentyl methyl ether 341.36
    gamma-butyrolactone 780.31
    1-methoxy-2-propanol 264.32
    pyridine 845.17
    3-pentanone 257.33
    furfural 915.81
    n-dodecane 33.89
    diethylene glycol 216.04
    diisopropyl ether 87.34
    tert-amyl alcohol 274.67
    acetylacetone 335.51
    n-hexadecane 40.06
    acetophenone 463.68
    methyl propionate 217.31
    isopentyl acetate 406.2
    trichloroethylene 1392.86
    n-nonanol 211.28
    cyclohexanol 355.04
    benzyl alcohol 373.72
    2-ethylhexanol 242.9
    isooctanol 176.23
    dipropyl ether 200.04
    1,2-dichlorobenzene 536.06
    ethyl lactate 143.0
    propylene carbonate 496.03
    n-methylformamide 289.95
    2-pentanol 181.09
    n-pentane 46.66
    1-propoxy-2-propanol 310.88
    1-methoxy-2-propyl acetate 300.6
    2-(2-methoxypropoxy) propanol 277.3
    mesitylene 170.13
    ε-caprolactone 685.59
    p-cymene 202.19
    epichlorohydrin 749.71
    1,1,1-trichloroethane 764.61
    2-aminoethanol 113.39
    morpholine-4-carbaldehyde 738.75
    sulfolane 870.4
    2,2,4-trimethylpentane 34.64
    2-methyltetrahydrofuran 613.86
    n-hexyl acetate 440.91
    isooctane 26.03
    2-(2-butoxyethoxy)ethanol 372.33
    sec-butyl acetate 205.55
    tert-butyl acetate 225.21
    decalin 72.8
    glycerin 110.71
    diglyme 675.89
    acrylic acid 254.37
    isopropyl myristate 176.34
    n-butyric acid 322.37
    acetyl acetate 191.68
    di(2-ethylhexyl) phthalate 176.37
    ethyl propionate 217.75
    nitromethane 519.03
    1,2-diethoxyethane 369.65
    benzonitrile 688.0
    trioctyl phosphate 127.59
    1-bromopropane 340.38
    gamma-valerolactone 940.86
    n-decanol 151.34
    triethyl phosphate 155.81
    4-methyl-2-pentanol 119.29
    propionitrile 310.9
    vinylene carbonate 540.68
    1,1,2-trichlorotrifluoroethane 517.06
    DMS 244.89
    cumene 172.56
    2-octanol 184.48
    2-hexanone 380.68
    octyl acetate 218.35
    limonene 286.07
    1,2-dimethoxyethane 530.0
    ethyl orthosilicate 157.27
    tributyl phosphate 159.76
    diacetone alcohol 254.89
    N,N-dimethylaniline 284.39
    acrylonitrile 451.87
    aniline 344.78
    1,3-propanediol 193.32
    bromobenzene 604.67
    dibromomethane 752.81
    1,1,2,2-tetrachloroethane 1044.86
    2-methyl-cyclohexyl acetate 282.74
    tetrabutyl urea 228.37
    diisobutyl methanol 147.66
    2-phenylethanol 351.8
    styrene 331.51
    dioctyl adipate 235.74
    dimethyl sulfate 179.29
    ethyl butyrate 305.79
    methyl lactate 128.99
    butyl lactate 251.59
    diethyl carbonate 219.49
    propanediol butyl ether 301.96
    triethyl orthoformate 223.67
    p-tert-butyltoluene 179.54
    methyl 4-tert-butylbenzoate 325.6
    morpholine 596.75
    tert-butylamine 209.94
    n-dodecanol 116.53
    dimethoxymethane 245.95
    ethylene carbonate 391.15
    cyrene 301.0
    2-ethoxyethyl acetate 350.41
    2-ethylhexyl acetate 351.21
    1,2,4-trichlorobenzene 626.72
    4-methylpyridine 864.48
    dibutyl ether 269.71
    2,6-dimethyl-4-heptanol 147.66
    DEF 365.43
    dimethyl isosorbide 480.71
    tetrachloroethylene 685.89
    eugenol 343.83
    triacetin 348.45
    span 80 294.04
    1,4-butanediol 112.49
    1,1-dichloroethane 638.35
    2-methyl-1-pentanol 228.44
    methyl formate 242.63
    2-methyl-1-butanol 211.57
    n-decane 57.64
    butyronitrile 387.12
    3,7-dimethyl-1-octanol 228.7
    1-chlorooctane 219.14
    1-chlorotetradecane 87.6
    n-nonane 58.26
    undecane 42.77
    tert-butylcyclohexane 61.66
    cyclooctane 42.72
    cyclopentanol 356.17
    tetrahydropyran 572.2
    tert-amyl methyl ether 220.74
    2,5,8-trioxanonane 465.74
    1-hexene 183.29
    2-isopropoxyethanol 234.34
    2,2,2-trifluoroethanol 117.52
    methyl butyrate 351.97

    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