Trisulfide, methyl 1-methylethyl

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  • Identifiers

    CAS number
    68844-99-5

    Molecular formula
    C4H10S3

    SMILES
    CC(C)SSSC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 89.6%
    Onion 83.13%
    Garlic 75.17%
    Alliaceous 73.46%
    Green 57.4%
    Savory 56.81%
    Vegetable 54.64%
    Meaty 52.01%
    Cooked 47.99%
    Roasted 45.98%

     

    Flavor
    Onion 73.26%
    Sulfurous 67.86%
    Garlic 60.68%
    Meaty 47.54%
    Alliaceous 45.36%
    Sulfury 42.25%
    Cabbage 42.07%
    Cooked 35.15%
    Green 31.56%
    Sulfur 29.01%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    3.52 (weak acid)

    Molecular weight
    154.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    211°C

    Flash point

    • 67.97 ˚C est.

  • Synonyms

    • Methyl isopropyl trisulfide
    • Trisulfide, methyl 1-methylethyl
    • Isopropyl methyl trisulfide
    • 68844-99-5
    • DTXSID2071780
    • RefChem:900591
    • DTXCID6046262
    • 2-methyl-3,4,5-trithiahexane
    • 1-methyl-3-(propan-2-yl)trisulfane
    • 68844-99-5

  • Applications

    Trisulfide, methyl 1-methylethyl (CAS 68844-99-5) is used primarily as a sulfur-containing odorant and fragrance ingredient in perfumery and personal care, where it contributes distinctive notes. It may also be employed as an odorant additive in household products and air fresheners. In industrial manufacturing it can serve as an intermediate in the synthesis of sulfur-containing compounds. In polymers/plastics, it may function as a building block for specialty formulations or as a niche additive where sulfur-bearing fragments are desired. Its use is subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 226.81
    methanol 177.51
    isopropanol 272.36
    water 0.58
    ethyl acetate 742.43
    n-propanol 258.69
    acetone 1281.71
    n-butanol 301.65
    acetonitrile 455.7
    DMF 1452.47
    toluene 827.04
    isobutanol 258.18
    1,4-dioxane 1226.69
    methyl acetate 647.97
    THF 2471.81
    2-butanone 919.11
    n-pentanol 217.8
    sec-butanol 285.82
    n-hexane 166.36
    ethylene glycol 76.96
    NMP 1777.32
    cyclohexane 451.45
    DMSO 1197.01
    n-butyl acetate 919.85
    n-octanol 344.1
    chloroform 1527.68
    n-propyl acetate 477.32
    acetic acid 309.43
    dichloromethane 1223.28
    cyclohexanone 2074.69
    propylene glycol 127.17
    isopropyl acetate 640.82
    DMAc 1070.48
    2-ethoxyethanol 330.26
    isopentanol 296.89
    n-heptane 266.55
    ethyl formate 409.95
    1,2-dichloroethane 889.67
    n-hexanol 439.06
    2-methoxyethanol 535.42
    isobutyl acetate 435.44
    tetrachloromethane 460.12
    n-pentyl acetate 568.32
    transcutol 897.84
    n-heptanol 262.38
    ethylbenzene 378.05
    MIBK 736.72
    2-propoxyethanol 657.72
    tert-butanol 468.92
    MTBE 669.37
    2-butoxyethanol 381.46
    propionic acid 313.08
    o-xylene 573.04
    formic acid 54.73
    diethyl ether 607.0
    m-xylene 690.3
    p-xylene 497.1
    chlorobenzene 965.19
    dimethyl carbonate 399.52
    n-octane 122.0
    formamide 96.53
    cyclopentanone 2505.12
    2-pentanone 966.96
    anisole 703.8
    cyclopentyl methyl ether 1424.35
    gamma-butyrolactone 1912.3
    1-methoxy-2-propanol 564.42
    pyridine 1022.91
    3-pentanone 825.08
    furfural 1513.96
    n-dodecane 93.25
    diethylene glycol 408.47
    diisopropyl ether 374.59
    tert-amyl alcohol 393.56
    acetylacetone 1391.21
    n-hexadecane 111.62
    acetophenone 696.83
    methyl propionate 637.22
    isopentyl acetate 829.09
    trichloroethylene 1751.74
    n-nonanol 301.81
    cyclohexanol 656.46
    benzyl alcohol 412.94
    2-ethylhexanol 403.71
    isooctanol 234.56
    dipropyl ether 692.31
    1,2-dichlorobenzene 914.92
    ethyl lactate 254.28
    propylene carbonate 1064.33
    n-methylformamide 359.26
    2-pentanol 287.96
    n-pentane 159.58
    1-propoxy-2-propanol 654.64
    1-methoxy-2-propyl acetate 934.06
    2-(2-methoxypropoxy) propanol 438.69
    mesitylene 561.22
    ε-caprolactone 1330.02
    p-cymene 410.36
    epichlorohydrin 1543.49
    1,1,1-trichloroethane 1377.26
    2-aminoethanol 120.15
    morpholine-4-carbaldehyde 1450.51
    sulfolane 2550.34
    2,2,4-trimethylpentane 109.59
    2-methyltetrahydrofuran 1563.03
    n-hexyl acetate 777.4
    isooctane 124.22
    2-(2-butoxyethoxy)ethanol 518.02
    sec-butyl acetate 427.91
    tert-butyl acetate 943.99
    decalin 219.47
    glycerin 179.47
    diglyme 1014.06
    acrylic acid 287.27
    isopropyl myristate 413.85
    n-butyric acid 523.54
    acetyl acetate 637.01
    di(2-ethylhexyl) phthalate 299.22
    ethyl propionate 480.94
    nitromethane 732.64
    1,2-diethoxyethane 676.71
    benzonitrile 763.7
    trioctyl phosphate 252.34
    1-bromopropane 607.7
    gamma-valerolactone 2155.05
    n-decanol 240.16
    triethyl phosphate 351.87
    4-methyl-2-pentanol 230.92
    propionitrile 430.61
    vinylene carbonate 855.08
    1,1,2-trichlorotrifluoroethane 884.57
    DMS 600.24
    cumene 281.13
    2-octanol 261.9
    2-hexanone 614.22
    octyl acetate 455.4
    limonene 676.46
    1,2-dimethoxyethane 835.33
    ethyl orthosilicate 341.58
    tributyl phosphate 303.67
    diacetone alcohol 776.64
    N,N-dimethylaniline 523.95
    acrylonitrile 500.02
    aniline 613.52
    1,3-propanediol 215.23
    bromobenzene 1114.6
    dibromomethane 917.56
    1,1,2,2-tetrachloroethane 1435.61
    2-methyl-cyclohexyl acetate 615.81
    tetrabutyl urea 432.22
    diisobutyl methanol 347.83
    2-phenylethanol 537.8
    styrene 485.23
    dioctyl adipate 468.57
    dimethyl sulfate 774.6
    ethyl butyrate 654.32
    methyl lactate 350.52
    butyl lactate 382.42
    diethyl carbonate 411.65
    propanediol butyl ether 385.28
    triethyl orthoformate 485.79
    p-tert-butyltoluene 464.82
    methyl 4-tert-butylbenzoate 667.32
    morpholine 1090.95
    tert-butylamine 314.9
    n-dodecanol 207.36
    dimethoxymethane 870.21
    ethylene carbonate 739.62
    cyrene 586.59
    2-ethoxyethyl acetate 643.76
    2-ethylhexyl acetate 749.37
    1,2,4-trichlorobenzene 1037.95
    4-methylpyridine 1234.16
    dibutyl ether 542.37
    2,6-dimethyl-4-heptanol 347.83
    DEF 907.32
    dimethyl isosorbide 1095.52
    tetrachloroethylene 869.67
    eugenol 501.15
    triacetin 618.96
    span 80 508.79
    1,4-butanediol 118.02
    1,1-dichloroethane 1010.49
    2-methyl-1-pentanol 225.97
    methyl formate 392.5
    2-methyl-1-butanol 274.07
    n-decane 149.21
    butyronitrile 517.42
    3,7-dimethyl-1-octanol 362.73
    1-chlorooctane 389.44
    1-chlorotetradecane 203.92
    n-nonane 163.58
    undecane 113.22
    tert-butylcyclohexane 204.37
    cyclooctane 249.89
    cyclopentanol 664.93
    tetrahydropyran 1334.27
    tert-amyl methyl ether 564.83
    2,5,8-trioxanonane 710.99
    1-hexene 318.01
    2-isopropoxyethanol 305.08
    2,2,2-trifluoroethanol 153.26
    methyl butyrate 600.35

    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