Trithioacetone

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  • Identifiers

    CAS number
    828-26-2

    Molecular formula
    C9H18S3

    SMILES
    CC1(SC(SC(S1)(C)C)(C)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sulfurous 88.2%
    Tropical 81.11%
    Green 79.75%
    Fruity 79.19%
    Meaty 65.41%
    Black currant 52.37%
    Earthy 49.39%
    Alliaceous 47.69%
    Onion 44.96%
    Vegetable 44.91%

    Scent© AI

  • Properties

    XLogP3-AA
    4.1

    Molecular weight
    222.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Melting point expt.

    • 21.8 °C

    Boiling point

    • 105.00 to 107.00 °C. @ 10.00 mm Hg

    Flash point est.
    119.48 ˚C

    Solubility expt.

    • insoluble in water; miscible in oils

  • Synonyms

    • 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane
    • Trithioacetone
    • Hexamethyl-1,3,5-trithiane
    • 828-26-2
    • 2,2,4,4,6,6-Hexamethyl-S-trithiane
    • Hexamethyl-S-trithiane
    • 1,3,5-Trithiane, 2,2,4,4,6,6-hexamethyl-
    • S-Trithiane, hexamethyl-
    • tropical trithiane
    • FEMA No. 3475
    • s-TRITHIANE, 2,2,4,4,6,6-HEXAMETHYL-
    • BRN 0106323
    • UNII-L0ME5B2ZWY
    • L0ME5B2ZWY
    • EINECS 212-582-5
    • DTXSID2047723
    • MFCD00066341
    • TRITHIOACETONE [FHFI]
    • DTXCID1027712
    • Trithioaceton
    • C9H18S3
    • Trithioacetone, >=99%, FG
    • SCHEMBL2521113
    • CHEMBL3187896
    • FEMA 3475
    • CHEBI:174132
    • Tox21_302581
    • AC7778
    • AKOS015897635
    • CS-W020945
    • NCGC00256688-01
    • BS-18168
    • CAS-828-26-2
    • SY033151
    • H1278
    • NS00042477
    • EN300-7869230
    • 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane #
    • Q11321962
    • 2,2,4,4,6,6-Hexamethyl-S-trithiane (trithioacetone)

  • Applications

    Trithioacetone (CAS 828-26-2), the stable cyclic trimer of thioacetone, is mainly employed as a convenient thiono-sulfur source in advanced organic synthesis, as a precursor that can be thermally cracked to release thioacetone for odor and polymer-kinetic studies, as a sulfur-rich ligand for catalytic metal-complex preparation, as a potential extreme-pressure additive in lubricants, a rubber vulcanization accelerator, a chain-transfer agent in radical polymerizations, and a versatile intermediate for manufacturing pharmaceuticals, pesticides, and high-value sulfur-heterocyclic compounds.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 311.91
    methanol 242.28
    isopropanol 293.7
    water 3.73
    ethyl acetate 1102.63
    n-propanol 355.91
    acetone 1024.63
    n-butanol 387.43
    acetonitrile 516.79
    DMF 964.83
    toluene 1050.97
    isobutanol 310.93
    1,4-dioxane 1363.78
    methyl acetate 908.26
    THF 2895.25
    2-butanone 929.76
    n-pentanol 258.29
    sec-butanol 333.9
    n-hexane 213.35
    ethylene glycol 73.36
    NMP 1884.77
    cyclohexane 453.1
    DMSO 601.17
    n-butyl acetate 1042.34
    n-octanol 367.3
    chloroform 1596.57
    n-propyl acetate 626.34
    acetic acid 491.27
    dichloromethane 1270.27
    cyclohexanone 1940.27
    propylene glycol 120.19
    isopropyl acetate 872.38
    DMAc 956.26
    2-ethoxyethanol 331.88
    isopentanol 337.08
    n-heptane 299.93
    ethyl formate 600.19
    1,2-dichloroethane 879.31
    n-hexanol 599.86
    2-methoxyethanol 554.59
    isobutyl acetate 516.89
    tetrachloromethane 483.13
    n-pentyl acetate 707.77
    transcutol 747.87
    n-heptanol 338.91
    ethylbenzene 374.27
    MIBK 669.61
    2-propoxyethanol 839.53
    tert-butanol 414.73
    MTBE 718.52
    2-butoxyethanol 462.03
    propionic acid 466.75
    o-xylene 584.93
    formic acid 131.24
    diethyl ether 848.69
    m-xylene 811.9
    p-xylene 481.85
    chlorobenzene 931.14
    dimethyl carbonate 599.32
    n-octane 121.78
    formamide 176.75
    cyclopentanone 2386.34
    2-pentanone 1010.58
    anisole 587.77
    cyclopentyl methyl ether 1862.47
    gamma-butyrolactone 2405.73
    1-methoxy-2-propanol 556.85
    pyridine 1093.87
    3-pentanone 875.23
    furfural 1499.7
    n-dodecane 78.29
    diethylene glycol 398.17
    diisopropyl ether 488.39
    tert-amyl alcohol 396.26
    acetylacetone 1212.0
    n-hexadecane 92.32
    acetophenone 524.79
    methyl propionate 889.35
    isopentyl acetate 843.21
    trichloroethylene 1509.4
    n-nonanol 314.08
    cyclohexanol 736.45
    benzyl alcohol 330.53
    2-ethylhexanol 465.37
    isooctanol 274.63
    dipropyl ether 767.78
    1,2-dichlorobenzene 757.65
    ethyl lactate 282.21
    propylene carbonate 1466.89
    n-methylformamide 498.58
    2-pentanol 346.44
    n-pentane 221.48
    1-propoxy-2-propanol 704.04
    1-methoxy-2-propyl acetate 1015.96
    2-(2-methoxypropoxy) propanol 358.16
    mesitylene 553.45
    ε-caprolactone 1645.94
    p-cymene 377.55
    epichlorohydrin 1759.76
    1,1,1-trichloroethane 1271.93
    2-aminoethanol 138.72
    morpholine-4-carbaldehyde 1325.97
    sulfolane 1981.75
    2,2,4-trimethylpentane 133.66
    2-methyltetrahydrofuran 2014.2
    n-hexyl acetate 883.74
    isooctane 129.58
    2-(2-butoxyethoxy)ethanol 439.76
    sec-butyl acetate 515.13
    tert-butyl acetate 998.6
    decalin 206.23
    glycerin 173.0
    diglyme 918.01
    acrylic acid 404.66
    isopropyl myristate 337.16
    n-butyric acid 734.22
    acetyl acetate 922.22
    di(2-ethylhexyl) phthalate 264.86
    ethyl propionate 598.9
    nitromethane 919.42
    1,2-diethoxyethane 574.15
    benzonitrile 578.26
    trioctyl phosphate 240.13
    1-bromopropane 689.23
    gamma-valerolactone 2300.62
    n-decanol 225.28
    triethyl phosphate 359.74
    4-methyl-2-pentanol 244.41
    propionitrile 454.5
    vinylene carbonate 1178.17
    1,1,2-trichlorotrifluoroethane 829.56
    DMS 673.34
    cumene 259.98
    2-octanol 295.89
    2-hexanone 561.89
    octyl acetate 427.0
    limonene 618.34
    1,2-dimethoxyethane 685.28
    ethyl orthosilicate 347.7
    tributyl phosphate 275.94
    diacetone alcohol 657.94
    N,N-dimethylaniline 386.77
    acrylonitrile 501.61
    aniline 648.07
    1,3-propanediol 238.92
    bromobenzene 1029.75
    dibromomethane 1042.06
    1,1,2,2-tetrachloroethane 1199.09
    2-methyl-cyclohexyl acetate 595.14
    tetrabutyl urea 351.61
    diisobutyl methanol 292.22
    2-phenylethanol 490.39
    styrene 418.82
    dioctyl adipate 401.45
    dimethyl sulfate 816.64
    ethyl butyrate 698.95
    methyl lactate 388.26
    butyl lactate 413.85
    diethyl carbonate 455.58
    propanediol butyl ether 340.43
    triethyl orthoformate 564.17
    p-tert-butyltoluene 416.73
    methyl 4-tert-butylbenzoate 602.08
    morpholine 1284.84
    tert-butylamine 305.55
    n-dodecanol 170.83
    dimethoxymethane 1025.28
    ethylene carbonate 1070.83
    cyrene 484.03
    2-ethoxyethyl acetate 770.76
    2-ethylhexyl acetate 841.97
    1,2,4-trichlorobenzene 849.78
    4-methylpyridine 1320.38
    dibutyl ether 484.75
    2,6-dimethyl-4-heptanol 292.22
    DEF 985.72
    dimethyl isosorbide 900.2
    tetrachloroethylene 837.26
    eugenol 436.43
    triacetin 670.22
    span 80 416.33
    1,4-butanediol 109.31
    1,1-dichloroethane 943.22
    2-methyl-1-pentanol 242.83
    methyl formate 552.66
    2-methyl-1-butanol 349.4
    n-decane 147.29
    butyronitrile 540.75
    3,7-dimethyl-1-octanol 317.31
    1-chlorooctane 375.63
    1-chlorotetradecane 154.18
    n-nonane 156.39
    undecane 103.12
    tert-butylcyclohexane 190.76
    cyclooctane 274.56
    cyclopentanol 736.22
    tetrahydropyran 1620.75
    tert-amyl methyl ether 704.12
    2,5,8-trioxanonane 561.12
    1-hexene 363.33
    2-isopropoxyethanol 301.15
    2,2,2-trifluoroethanol 290.46
    methyl butyrate 683.91

    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