1,2,4-Trithiolane, 3,5-bis(1-methylethyl)-

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  • Identifiers

    CAS number
    54934-99-5

    Molecular formula
    C8H16S3

    SMILES
    CC(C)C1SC(SS1)C(C)C

  • Odor profile

    Fragrance
    Sulfurous 73.61%
    Meaty 61.55%
    Onion 60.32%
    Roasted 57.63%
    Fatty 57.13%
    Alliaceous 48.54%
    Savory 47.36%
    Garlic 45.44%
    Nutty 43.54%
    Cooked 41.62%

     

    Flavor
    Sulfurous 51.8%
    Meaty 29.49%
    Alliaceous 28.44%
    Green 28.08%
    Onion 26.97%
    Roasted 24.84%
    Sulfury 22.79%
    Bloody 21.65%
    Blackberry 21.59%
    Beefy 21.45%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    3.76 (weak acid)

    Molecular weight
    208.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    271°C

    Flash point

    • 123.6 ˚C est.

  • Synonyms

    • 3,5-Diisopropyl-1,2,4-trithiolane
    • 54934-99-5
    • 3,5-di(propan-2-yl)-1,2,4-trithiolane
    • 1,2,4-Trithiolane, 3,5-bis(1-methylethyl)-
    • SCHEMBL4943653
    • DTXSID20336090
    • 3,5-Diisopropyl-1,2,4-trithiolane #
    • DB-217797
    • 3,5-bis(1-methylethyl)-1,2,4-trithiolane
    • NS00124614

  • Applications

    1,2,4-Trithiolane, 3,5-bis(1-methylethyl)- (CAS 54934-99-5) is used as a specialty chemical intermediate in organosulfur synthesis; it may be evaluated as a fragrance ingredient or odorant in perfumery and cosmetics; it can serve as a synthesis building block in industrial manufacturing of sulfur-containing compounds; in polymers and plastics it may act as a reactive precursor or functional modifier; in coatings and inks it may function as a processing additive or crosslinking precursor, subject to formulation limits and local regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 111.07
    methanol 63.53
    isopropanol 114.87
    water 0.14
    ethyl acetate 377.39
    n-propanol 129.49
    acetone 641.19
    n-butanol 135.85
    acetonitrile 230.45
    DMF 755.52
    toluene 526.28
    isobutanol 115.85
    1,4-dioxane 883.17
    methyl acetate 363.5
    THF 1964.21
    2-butanone 475.25
    n-pentanol 109.42
    sec-butanol 116.52
    n-hexane 53.52
    ethylene glycol 24.19
    NMP 1367.68
    cyclohexane 221.85
    DMSO 538.82
    n-butyl acetate 567.03
    n-octanol 155.11
    chloroform 1014.95
    n-propyl acetate 300.24
    acetic acid 161.5
    dichloromethane 876.02
    cyclohexanone 1385.14
    propylene glycol 47.34
    isopropyl acetate 311.74
    DMAc 567.84
    2-ethoxyethanol 143.0
    isopentanol 128.78
    n-heptane 124.26
    ethyl formate 262.58
    1,2-dichloroethane 557.13
    n-hexanol 229.13
    2-methoxyethanol 219.8
    isobutyl acetate 264.0
    tetrachloromethane 239.65
    n-pentyl acetate 376.58
    transcutol 342.54
    n-heptanol 131.67
    ethylbenzene 215.84
    MIBK 319.82
    2-propoxyethanol 306.0
    tert-butanol 166.04
    MTBE 257.41
    2-butoxyethanol 189.75
    propionic acid 158.17
    o-xylene 295.75
    formic acid 21.18
    diethyl ether 286.46
    m-xylene 349.94
    p-xylene 317.06
    chlorobenzene 618.77
    dimethyl carbonate 203.41
    n-octane 53.43
    formamide 53.77
    cyclopentanone 1804.0
    2-pentanone 480.47
    anisole 403.26
    cyclopentyl methyl ether 825.31
    gamma-butyrolactone 1532.39
    1-methoxy-2-propanol 197.61
    pyridine 874.73
    3-pentanone 383.59
    furfural 1166.78
    n-dodecane 40.44
    diethylene glycol 162.89
    diisopropyl ether 152.54
    tert-amyl alcohol 139.09
    acetylacetone 666.0
    n-hexadecane 49.17
    acetophenone 437.03
    methyl propionate 335.88
    isopentyl acetate 527.43
    trichloroethylene 1116.81
    n-nonanol 150.5
    cyclohexanol 313.28
    benzyl alcohol 251.59
    2-ethylhexanol 218.48
    isooctanol 120.58
    dipropyl ether 374.46
    1,2-dichlorobenzene 560.63
    ethyl lactate 132.82
    propylene carbonate 871.5
    n-methylformamide 214.61
    2-pentanol 107.38
    n-pentane 58.53
    1-propoxy-2-propanol 290.75
    1-methoxy-2-propyl acetate 503.08
    2-(2-methoxypropoxy) propanol 222.49
    mesitylene 256.44
    ε-caprolactone 972.76
    p-cymene 240.54
    epichlorohydrin 1056.67
    1,1,1-trichloroethane 730.9
    2-aminoethanol 51.67
    morpholine-4-carbaldehyde 957.86
    sulfolane 1721.98
    2,2,4-trimethylpentane 36.85
    2-methyltetrahydrofuran 1123.82
    n-hexyl acetate 458.3
    isooctane 36.04
    2-(2-butoxyethoxy)ethanol 252.24
    sec-butyl acetate 225.26
    tert-butyl acetate 406.07
    decalin 88.05
    glycerin 62.24
    diglyme 501.69
    acrylic acid 149.94
    isopropyl myristate 235.55
    n-butyric acid 253.66
    acetyl acetate 331.73
    di(2-ethylhexyl) phthalate 207.54
    ethyl propionate 261.95
    nitromethane 384.58
    1,2-diethoxyethane 347.18
    benzonitrile 513.0
    trioctyl phosphate 159.89
    1-bromopropane 353.0
    gamma-valerolactone 1604.81
    n-decanol 120.06
    triethyl phosphate 218.7
    4-methyl-2-pentanol 82.06
    propionitrile 220.2
    vinylene carbonate 693.39
    1,1,2-trichlorotrifluoroethane 485.7
    DMS 377.72
    cumene 144.71
    2-octanol 122.56
    2-hexanone 342.21
    octyl acetate 268.46
    limonene 375.05
    1,2-dimethoxyethane 418.23
    ethyl orthosilicate 208.05
    tributyl phosphate 193.02
    diacetone alcohol 308.26
    N,N-dimethylaniline 279.06
    acrylonitrile 267.06
    aniline 362.1
    1,3-propanediol 91.36
    bromobenzene 766.84
    dibromomethane 616.18
    1,1,2,2-tetrachloroethane 841.84
    2-methyl-cyclohexyl acetate 445.26
    tetrabutyl urea 275.53
    diisobutyl methanol 162.99
    2-phenylethanol 351.49
    styrene 297.89
    dioctyl adipate 305.6
    dimethyl sulfate 338.56
    ethyl butyrate 438.73
    methyl lactate 147.93
    butyl lactate 234.69
    diethyl carbonate 279.24
    propanediol butyl ether 160.81
    triethyl orthoformate 323.4
    p-tert-butyltoluene 249.74
    methyl 4-tert-butylbenzoate 378.27
    morpholine 783.1
    tert-butylamine 116.81
    n-dodecanol 98.38
    dimethoxymethane 424.48
    ethylene carbonate 587.19
    cyrene 380.87
    2-ethoxyethyl acetate 402.42
    2-ethylhexyl acetate 486.5
    1,2,4-trichlorobenzene 639.52
    4-methylpyridine 922.18
    dibutyl ether 283.43
    2,6-dimethyl-4-heptanol 162.99
    DEF 470.94
    dimethyl isosorbide 706.62
    tetrachloroethylene 499.53
    eugenol 284.87
    triacetin 387.07
    span 80 263.76
    1,4-butanediol 51.07
    1,1-dichloroethane 540.46
    2-methyl-1-pentanol 106.34
    methyl formate 236.33
    2-methyl-1-butanol 121.26
    n-decane 68.14
    butyronitrile 274.26
    3,7-dimethyl-1-octanol 174.36
    1-chlorooctane 199.53
    1-chlorotetradecane 95.0
    n-nonane 69.75
    undecane 50.78
    tert-butylcyclohexane 71.87
    cyclooctane 95.78
    cyclopentanol 403.57
    tetrahydropyran 911.47
    tert-amyl methyl ether 227.94
    2,5,8-trioxanonane 367.92
    1-hexene 138.3
    2-isopropoxyethanol 133.74
    2,2,2-trifluoroethanol 79.44
    methyl butyrate 364.24

    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