Methane, tris(methylthio)-

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  • Identifiers

    CAS number
    5418-86-0

    Molecular formula
    C4H10S3

    SMILES
    CSC(SC)SC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 67.07%
    Onion 58.07%
    Garlic 53.73%
    Alliaceous 47.38%
    Earthy 46.49%
    Meaty 45.35%
    Pungent 44.01%
    Cooked 42.99%
    Vegetable 42.42%
    Mushroom 41.32%

     

    Flavor
    Sulfurous 71.27%
    Onion 66.18%
    Garlic 61.91%
    Green 60.23%
    Alliaceous 43.1%
    Cabbage 39.94%
    Sulfur 37.34%
    Meaty 35.25%
    Sulfury 33.02%
    Vegetable 32.08%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    5.44 (weak acid)

    Molecular weight
    154.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    234°C

    Flash point

    • 94.24 ˚C est.

  • Synonyms

    • Tris(methylthio)methane
    • 5418-86-0
    • Tris(methylsulfanyl)methane
    • Methane, tris(methylthio)-
    • Trimethyl trithioorthoformate
    • Trithiomethoxymethane
    • Methyl orthotrithioformate
    • Tris(methythio)methane
    • Orthoformic acid, trithio-, trimethyl ester
    • MFCD00009851
    • DTXSID60202528
    • NSC 10536
    • 3-Methylthio-2,4-Dithiapentane
    • tri(methylthio)methane
    • tris(methyl thio) methane
    • Tris(methylsulfanyl)methane #
    • Tris(methylthio)methane, 98%
    • SCHEMBL1713361
    • DTXCID90125019
    • Tris(methylthio)methane, >=98%
    • NSC10536
    • NSC-10536
    • AS-81761
    • SY291242
    • DB-052513
    • D86362
    • Q4030697
    • 629-033-4

  • Applications

    Methane, tris(methylthio)- (CAS 5418-86-0) may be used primarily as an organic synthesis intermediate, serving as a building block for sulfur-containing compounds. It can function as a precursor for specialty polymers and crosslinkers used in coatings and adhesives. It may be evaluated for fragrance and cosmetic applications as a sulfur-containing component in perfumery and personal care formulations. In research and development settings, it is used as a chemical reagent and reference material in synthetic chemistry. In selected synthetic routes, it may be explored as a precursor for pharmaceutical or agrochemical compounds, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 115.02
    methanol 127.08
    isopropanol 78.34
    water 0.42
    ethyl acetate 254.76
    n-propanol 103.74
    acetone 331.64
    n-butanol 104.49
    acetonitrile 174.19
    DMF 414.48
    toluene 178.34
    isobutanol 71.03
    1,4-dioxane 602.2
    methyl acetate 231.47
    THF 1136.53
    2-butanone 269.74
    n-pentanol 73.48
    sec-butanol 81.42
    n-hexane 53.5
    ethylene glycol 27.63
    NMP 942.09
    cyclohexane 178.54
    DMSO 523.56
    n-butyl acetate 355.44
    n-octanol 78.06
    chloroform 562.99
    n-propyl acetate 187.17
    acetic acid 191.04
    dichloromethane 500.39
    cyclohexanone 718.74
    propylene glycol 33.26
    isopropyl acetate 159.57
    DMAc 310.44
    2-ethoxyethanol 142.17
    isopentanol 75.72
    n-heptane 97.54
    ethyl formate 182.1
    1,2-dichloroethane 351.43
    n-hexanol 137.66
    2-methoxyethanol 238.27
    isobutyl acetate 120.34
    tetrachloromethane 173.77
    n-pentyl acetate 213.45
    transcutol 396.28
    n-heptanol 81.62
    ethylbenzene 87.2
    MIBK 143.94
    2-propoxyethanol 243.54
    tert-butanol 112.64
    MTBE 160.5
    2-butoxyethanol 148.51
    propionic acid 147.02
    o-xylene 117.36
    formic acid 54.67
    diethyl ether 244.11
    m-xylene 113.92
    p-xylene 105.22
    chlorobenzene 299.31
    dimethyl carbonate 94.17
    n-octane 36.21
    formamide 106.88
    cyclopentanone 921.16
    2-pentanone 253.29
    anisole 192.38
    cyclopentyl methyl ether 439.9
    gamma-butyrolactone 914.22
    1-methoxy-2-propanol 159.29
    pyridine 457.08
    3-pentanone 226.91
    furfural 712.84
    n-dodecane 22.82
    diethylene glycol 152.34
    diisopropyl ether 90.14
    tert-amyl alcohol 102.08
    acetylacetone 306.82
    n-hexadecane 27.04
    acetophenone 191.86
    methyl propionate 207.12
    isopentyl acetate 279.68
    trichloroethylene 632.01
    n-nonanol 77.63
    cyclohexanol 183.31
    benzyl alcohol 113.81
    2-ethylhexanol 127.04
    isooctanol 68.5
    dipropyl ether 274.06
    1,2-dichlorobenzene 295.48
    ethyl lactate 73.88
    propylene carbonate 408.06
    n-methylformamide 197.05
    2-pentanol 72.45
    n-pentane 50.6
    1-propoxy-2-propanol 210.24
    1-methoxy-2-propyl acetate 286.55
    2-(2-methoxypropoxy) propanol 145.34
    mesitylene 85.19
    ε-caprolactone 523.36
    p-cymene 115.11
    epichlorohydrin 614.27
    1,1,1-trichloroethane 390.36
    2-aminoethanol 57.77
    morpholine-4-carbaldehyde 630.68
    sulfolane 1110.35
    2,2,4-trimethylpentane 25.52
    2-methyltetrahydrofuran 633.16
    n-hexyl acetate 226.06
    isooctane 19.92
    2-(2-butoxyethoxy)ethanol 192.4
    sec-butyl acetate 118.14
    tert-butyl acetate 208.9
    decalin 61.9
    glycerin 60.2
    diglyme 391.57
    acrylic acid 145.84
    isopropyl myristate 119.65
    n-butyric acid 199.15
    acetyl acetate 188.34
    di(2-ethylhexyl) phthalate 95.85
    ethyl propionate 160.45
    nitromethane 391.42
    1,2-diethoxyethane 305.72
    benzonitrile 212.0
    trioctyl phosphate 74.88
    1-bromopropane 229.21
    gamma-valerolactone 896.64
    n-decanol 61.66
    triethyl phosphate 136.11
    4-methyl-2-pentanol 42.97
    propionitrile 148.84
    vinylene carbonate 361.32
    1,1,2-trichlorotrifluoroethane 365.63
    DMS 185.73
    cumene 66.15
    2-octanol 61.57
    2-hexanone 186.83
    octyl acetate 135.8
    limonene 203.97
    1,2-dimethoxyethane 320.58
    ethyl orthosilicate 129.78
    tributyl phosphate 96.99
    diacetone alcohol 169.08
    N,N-dimethylaniline 131.05
    acrylonitrile 175.34
    aniline 172.59
    1,3-propanediol 88.85
    bromobenzene 340.38
    dibromomethane 386.37
    1,1,2,2-tetrachloroethane 471.7
    2-methyl-cyclohexyl acetate 231.11
    tetrabutyl urea 141.55
    diisobutyl methanol 93.55
    2-phenylethanol 168.97
    styrene 121.03
    dioctyl adipate 158.21
    dimethyl sulfate 187.01
    ethyl butyrate 254.14
    methyl lactate 90.01
    butyl lactate 125.71
    diethyl carbonate 163.89
    propanediol butyl ether 91.75
    triethyl orthoformate 201.97
    p-tert-butyltoluene 117.41
    methyl 4-tert-butylbenzoate 197.27
    morpholine 513.39
    tert-butylamine 79.76
    n-dodecanol 52.36
    dimethoxymethane 267.14
    ethylene carbonate 306.58
    cyrene 194.44
    2-ethoxyethyl acetate 261.6
    2-ethylhexyl acetate 266.22
    1,2,4-trichlorobenzene 332.72
    4-methylpyridine 357.85
    dibutyl ether 183.78
    2,6-dimethyl-4-heptanol 93.55
    DEF 284.97
    dimethyl isosorbide 424.02
    tetrachloroethylene 353.83
    eugenol 167.1
    triacetin 202.63
    span 80 162.41
    1,4-butanediol 38.64
    1,1-dichloroethane 286.13
    2-methyl-1-pentanol 62.64
    methyl formate 184.77
    2-methyl-1-butanol 75.01
    n-decane 37.82
    butyronitrile 163.39
    3,7-dimethyl-1-octanol 85.62
    1-chlorooctane 109.62
    1-chlorotetradecane 54.17
    n-nonane 38.65
    undecane 28.0
    tert-butylcyclohexane 45.69
    cyclooctane 66.15
    cyclopentanol 248.41
    tetrahydropyran 564.23
    tert-amyl methyl ether 150.89
    2,5,8-trioxanonane 295.38
    1-hexene 103.74
    2-isopropoxyethanol 102.19
    2,2,2-trifluoroethanol 94.79
    methyl butyrate 203.11

    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