3,5-Dithiahexan-2-one

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  • Identifiers

    CAS number
    38634-59-2

    Molecular formula
    C4H8OS2

    SMILES
    CC(=O)SCSC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 86.43%
    Onion 66.73%
    Green 62.75%
    Garlic 60.76%
    Vegetable 59.78%
    Alliaceous 56.05%
    Tropical 53.23%
    Meaty 52.62%
    Fruity 51.93%
    Cheesy 48.17%

     

    Flavor
    Sulfurous 66.8%
    Onion 66.68%
    Garlic 63.98%
    Sulfury 51.48%
    Cabbage 48.16%
    Vegetable 44.43%
    Meaty 43.18%
    Tomato 39.74%
    Alliaceous 39.11%
    Sulfur 37.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    5.95 (weak acid)

    Molecular weight
    136.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    215°C

    Flash point

    • 68.22 ˚C est.

  • Synonyms

    • Methylthiomethyl acetyl sulfide
    • 3,5-dithiahexan-2-one
    • Fema No. 4817
    • 8R1F78DCO7
    • 38634-59-2
    • S-((Methylthio)methyl)thioacetate
    • UNII-8R1F78DCO7
    • (Methylthio)methylthiolacetate
    • RefChem:198116
    • NBPHYHUSNPKGSU-UHFFFAOYSA-N
    • Ethanethioic acid, S-((methylthio)methyl) ester
    • Ethanethioic acid, S-[(methylthio)methyl] ester
    • SCHEMBL7113417
    • DTXSID00721920
    • S-[(Methylsulfanyl)methyl] ethanethioate
    • S-[(Methylsulfanyl)methyl] ethanethioate #
    • 38634-59-2

  • Applications

    3,5-Dithiahexan-2-one is primarily used as an important intermediate in organic synthesis, especially for forming thioacetals and sulfur-containing compounds; it is also employed as a carbonyl-protecting group (thioacetal) in reactions that generate enolates and build complex structures. In pharmaceuticals, it often serves as a starting material intermediate for the synthesis of sulfur-containing compounds or related heterocycles. In materials and polymers, it can act as a precursor to sulfur-containing monomers or as a linking component in specialized polymer systems. Additionally, it is studied as a building block for advanced chemical architectures in industrial chemistry, with usage subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 818.07
    methanol 1149.13
    isopropanol 733.49
    water 32.44
    ethyl acetate 546.33
    n-propanol 667.09
    acetone 1053.51
    n-butanol 575.97
    acetonitrile 740.14
    DMF 1725.26
    toluene 484.99
    isobutanol 509.9
    1,4-dioxane 1007.75
    methyl acetate 657.7
    THF 1032.05
    2-butanone 767.0
    n-pentanol 373.21
    sec-butanol 627.06
    n-hexane 111.41
    ethylene glycol 439.8
    NMP 1087.42
    cyclohexane 155.67
    DMSO 1125.98
    n-butyl acetate 285.61
    n-octanol 335.56
    chloroform 1537.61
    n-propyl acetate 278.88
    acetic acid 563.64
    dichloromethane 1118.89
    cyclohexanone 1023.67
    propylene glycol 487.0
    isopropyl acetate 340.18
    DMAc 1221.18
    2-ethoxyethanol 640.39
    isopentanol 416.25
    n-heptane 89.04
    ethyl formate 414.95
    1,2-dichloroethane 633.66
    n-hexanol 468.36
    2-methoxyethanol 1238.56
    isobutyl acetate 203.08
    tetrachloromethane 370.39
    n-pentyl acetate 273.51
    transcutol 1194.0
    n-heptanol 269.05
    ethylbenzene 232.83
    MIBK 392.81
    2-propoxyethanol 817.3
    tert-butanol 711.63
    MTBE 526.86
    2-butoxyethanol 451.4
    propionic acid 570.6
    o-xylene 343.46
    formic acid 297.13
    diethyl ether 519.78
    m-xylene 354.65
    p-xylene 297.85
    chlorobenzene 476.82
    dimethyl carbonate 261.05
    n-octane 48.02
    formamide 335.83
    cyclopentanone 1062.73
    2-pentanone 639.66
    anisole 465.6
    cyclopentyl methyl ether 637.52
    gamma-butyrolactone 920.8
    1-methoxy-2-propanol 989.72
    pyridine 772.85
    3-pentanone 487.94
    furfural 1021.32
    n-dodecane 43.53
    diethylene glycol 722.64
    diisopropyl ether 179.04
    tert-amyl alcohol 560.76
    acetylacetone 742.64
    n-hexadecane 48.51
    acetophenone 435.42
    methyl propionate 494.28
    isopentyl acetate 259.81
    trichloroethylene 1216.25
    n-nonanol 271.28
    cyclohexanol 647.24
    benzyl alcohol 407.4
    2-ethylhexanol 254.53
    isooctanol 204.17
    dipropyl ether 256.35
    1,2-dichlorobenzene 459.28
    ethyl lactate 232.68
    propylene carbonate 466.35
    n-methylformamide 702.44
    2-pentanol 428.56
    n-pentane 114.99
    1-propoxy-2-propanol 550.28
    1-methoxy-2-propyl acetate 391.31
    2-(2-methoxypropoxy) propanol 410.75
    mesitylene 237.05
    ε-caprolactone 701.96
    p-cymene 154.38
    epichlorohydrin 864.39
    1,1,1-trichloroethane 836.89
    2-aminoethanol 571.65
    morpholine-4-carbaldehyde 1247.45
    sulfolane 1130.25
    2,2,4-trimethylpentane 62.35
    2-methyltetrahydrofuran 793.8
    n-hexyl acetate 426.79
    isooctane 49.3
    2-(2-butoxyethoxy)ethanol 524.53
    sec-butyl acetate 214.23
    tert-butyl acetate 380.25
    decalin 86.22
    glycerin 654.02
    diglyme 836.14
    acrylic acid 547.63
    isopropyl myristate 178.32
    n-butyric acid 552.56
    acetyl acetate 356.35
    di(2-ethylhexyl) phthalate 172.42
    ethyl propionate 280.57
    nitromethane 899.11
    1,2-diethoxyethane 400.95
    benzonitrile 535.01
    trioctyl phosphate 140.79
    1-bromopropane 471.08
    gamma-valerolactone 1273.3
    n-decanol 202.85
    triethyl phosphate 150.46
    4-methyl-2-pentanol 242.68
    propionitrile 547.13
    vinylene carbonate 504.69
    1,1,2-trichlorotrifluoroethane 841.61
    DMS 370.08
    cumene 169.65
    2-octanol 231.57
    2-hexanone 381.48
    octyl acetate 223.01
    limonene 232.93
    1,2-dimethoxyethane 851.0
    ethyl orthosilicate 150.36
    tributyl phosphate 149.57
    diacetone alcohol 536.9
    N,N-dimethylaniline 351.75
    acrylonitrile 691.76
    aniline 515.42
    1,3-propanediol 642.74
    bromobenzene 484.83
    dibromomethane 823.63
    1,1,2,2-tetrachloroethane 1043.5
    2-methyl-cyclohexyl acetate 220.75
    tetrabutyl urea 212.72
    diisobutyl methanol 170.77
    2-phenylethanol 376.33
    styrene 293.74
    dioctyl adipate 227.37
    dimethyl sulfate 457.49
    ethyl butyrate 226.18
    methyl lactate 411.04
    butyl lactate 267.45
    diethyl carbonate 159.64
    propanediol butyl ether 546.96
    triethyl orthoformate 180.42
    p-tert-butyltoluene 161.98
    methyl 4-tert-butylbenzoate 381.95
    morpholine 1025.13
    tert-butylamine 417.1
    n-dodecanol 159.9
    dimethoxymethane 767.37
    ethylene carbonate 396.61
    cyrene 393.51
    2-ethoxyethyl acetate 369.71
    2-ethylhexyl acetate 217.53
    1,2,4-trichlorobenzene 555.76
    4-methylpyridine 876.16
    dibutyl ether 261.37
    2,6-dimethyl-4-heptanol 170.77
    DEF 698.16
    dimethyl isosorbide 518.93
    tetrachloroethylene 755.41
    eugenol 407.35
    triacetin 410.21
    span 80 398.5
    1,4-butanediol 312.05
    1,1-dichloroethane 832.78
    2-methyl-1-pentanol 303.97
    methyl formate 557.67
    2-methyl-1-butanol 445.96
    n-decane 70.65
    butyronitrile 532.98
    3,7-dimethyl-1-octanol 268.67
    1-chlorooctane 226.8
    1-chlorotetradecane 98.43
    n-nonane 74.4
    undecane 53.17
    tert-butylcyclohexane 84.68
    cyclooctane 71.52
    cyclopentanol 661.04
    tetrahydropyran 806.51
    tert-amyl methyl ether 424.72
    2,5,8-trioxanonane 597.25
    1-hexene 267.83
    2-isopropoxyethanol 432.58
    2,2,2-trifluoroethanol 295.51
    methyl butyrate 364.39

    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