1-(Methylthioethyl) methyl disulfide

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  • Identifiers

    CAS number
    4413-29-0

    Molecular formula
    C4H10S3

    SMILES
    CC(SC)SSC

  • Odor profile

    Sulfurous 85.91%
    Onion 79.8%
    Garlic 72.47%
    Alliaceous 68.27%
    Savory 54.61%
    Meaty 51.5%
    Roasted 50.6%
    Cooked 48.72%
    Green 43.58%
    Vegetable 43.37%

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  • Properties

    XLogP3-AA
    2.1

    pKa est.
    3.89 (weak acid)

    Molecular weight
    154.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    213°C

    Flash point est.
    73.77 ˚C

  • Synonyms

    • 1-(Methylthioethyl) methyl disulfide
    • 3-methyl-2,4,5-trithiahexane
    • BILDZELNIVRXQA-UHFFFAOYSA-N
    • 1-(methylthio)ethyl methyl disulfide
    • Methyl 1-(methylthio)ethyl disulphide

  • Applications

    1-(Methylthioethyl) methyl disulfide (CAS 4413-29-0) is mainly applied in flavor and fragrance work to deliver and fine-tune characteristic sulfurous onion/garlic notes and enhance savory/umami depth in seasonings, sauces, soups, snacks, and meat-alternative products; it serves as an odor reference and analytical standard (GC–MS/GC–O) for volatile sulfur compounds in quality control; functions as a model in studies of thiol/disulfide redox chemistry, disulfide-exchange kinetics, and flavor formation under thermal processing; is used as a versatile intermediate for preparing other organosulfur entities or pro-fragrances; and appears in materials research on dynamic/self-healing systems based on disulfide linkages, with deployment subject to appropriate purity grades, safety practices, and regulatory requirements for each application domain.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 485.06
    methanol 410.38
    isopropanol 448.08
    water 1.2
    ethyl acetate 1053.32
    n-propanol 493.04
    acetone 1399.45
    n-butanol 532.64
    acetonitrile 780.63
    DMF 1141.45
    toluene 1114.63
    isobutanol 419.31
    1,4-dioxane 2122.66
    methyl acetate 909.21
    THF 2604.52
    2-butanone 1079.34
    n-pentanol 350.69
    sec-butanol 488.27
    n-hexane 178.42
    ethylene glycol 98.38
    NMP 1443.98
    cyclohexane 591.59
    DMSO 1224.43
    n-butyl acetate 1194.55
    n-octanol 389.4
    chloroform 2376.66
    n-propyl acetate 658.43
    acetic acid 525.32
    dichloromethane 1791.77
    cyclohexanone 2363.57
    propylene glycol 167.79
    isopropyl acetate 753.61
    DMAc 858.52
    2-ethoxyethanol 565.95
    isopentanol 439.73
    n-heptane 348.48
    ethyl formate 629.46
    1,2-dichloroethane 1165.11
    n-hexanol 664.27
    2-methoxyethanol 823.41
    isobutyl acetate 454.97
    tetrachloromethane 822.74
    n-pentyl acetate 714.03
    transcutol 1432.18
    n-heptanol 387.27
    ethylbenzene 385.07
    MIBK 692.91
    2-propoxyethanol 949.73
    tert-butanol 677.13
    MTBE 850.19
    2-butoxyethanol 562.79
    propionic acid 513.46
    o-xylene 597.45
    formic acid 117.21
    diethyl ether 986.48
    m-xylene 695.03
    p-xylene 470.49
    chlorobenzene 1096.6
    dimethyl carbonate 368.71
    n-octane 125.99
    formamide 197.29
    cyclopentanone 2270.57
    2-pentanone 1058.54
    anisole 764.91
    cyclopentyl methyl ether 1516.4
    gamma-butyrolactone 1889.97
    1-methoxy-2-propanol 760.68
    pyridine 1562.61
    3-pentanone 891.35
    furfural 1696.95
    n-dodecane 84.75
    diethylene glycol 531.64
    diisopropyl ether 476.79
    tert-amyl alcohol 595.49
    acetylacetone 1194.34
    n-hexadecane 99.61
    acetophenone 677.08
    methyl propionate 759.53
    isopentyl acetate 892.9
    trichloroethylene 2141.99
    n-nonanol 348.71
    cyclohexanol 931.26
    benzyl alcohol 476.96
    2-ethylhexanol 530.67
    isooctanol 323.69
    dipropyl ether 944.49
    1,2-dichlorobenzene 986.56
    ethyl lactate 275.67
    propylene carbonate 1084.42
    n-methylformamide 496.78
    2-pentanol 464.0
    n-pentane 203.56
    1-propoxy-2-propanol 854.9
    1-methoxy-2-propyl acetate 970.98
    2-(2-methoxypropoxy) propanol 475.06
    mesitylene 513.91
    ε-caprolactone 1638.46
    p-cymene 418.94
    epichlorohydrin 1674.8
    1,1,1-trichloroethane 1758.93
    2-aminoethanol 200.49
    morpholine-4-carbaldehyde 1567.83
    sulfolane 2121.8
    2,2,4-trimethylpentane 121.17
    2-methyltetrahydrofuran 1937.75
    n-hexyl acetate 797.25
    isooctane 120.48
    2-(2-butoxyethoxy)ethanol 651.66
    sec-butyl acetate 497.63
    tert-butyl acetate 919.07
    decalin 211.15
    glycerin 239.97
    diglyme 1254.2
    acrylic acid 410.76
    isopropyl myristate 389.29
    n-butyric acid 855.58
    acetyl acetate 758.19
    di(2-ethylhexyl) phthalate 268.49
    ethyl propionate 587.76
    nitromethane 1069.04
    1,2-diethoxyethane 950.13
    benzonitrile 877.48
    trioctyl phosphate 238.45
    1-bromopropane 860.02
    gamma-valerolactone 2345.01
    n-decanol 270.82
    triethyl phosphate 359.42
    4-methyl-2-pentanol 301.63
    propionitrile 648.54
    vinylene carbonate 1051.49
    1,1,2-trichlorotrifluoroethane 1024.42
    DMS 527.76
    cumene 272.18
    2-octanol 322.47
    2-hexanone 679.58
    octyl acetate 445.83
    limonene 711.28
    1,2-dimethoxyethane 1076.24
    ethyl orthosilicate 357.18
    tributyl phosphate 267.28
    diacetone alcohol 767.92
    N,N-dimethylaniline 486.78
    acrylonitrile 710.81
    aniline 805.56
    1,3-propanediol 381.85
    bromobenzene 1297.04
    dibromomethane 1349.44
    1,1,2,2-tetrachloroethane 1680.73
    2-methyl-cyclohexyl acetate 631.61
    tetrabutyl urea 361.93
    diisobutyl methanol 396.47
    2-phenylethanol 617.57
    styrene 529.9
    dioctyl adipate 433.57
    dimethyl sulfate 549.53
    ethyl butyrate 828.66
    methyl lactate 354.12
    butyl lactate 429.44
    diethyl carbonate 498.25
    propanediol butyl ether 465.33
    triethyl orthoformate 576.99
    p-tert-butyltoluene 439.18
    methyl 4-tert-butylbenzoate 606.19
    morpholine 1866.91
    tert-butylamine 476.23
    n-dodecanol 225.1
    dimethoxymethane 939.3
    ethylene carbonate 970.97
    cyrene 562.63
    2-ethoxyethyl acetate 793.45
    2-ethylhexyl acetate 809.73
    1,2,4-trichlorobenzene 1061.08
    4-methylpyridine 1549.18
    dibutyl ether 622.5
    2,6-dimethyl-4-heptanol 396.47
    DEF 993.98
    dimethyl isosorbide 1001.54
    tetrachloroethylene 1200.93
    eugenol 532.43
    triacetin 641.39
    span 80 547.55
    1,4-butanediol 168.2
    1,1-dichloroethane 1427.64
    2-methyl-1-pentanol 312.56
    methyl formate 475.09
    2-methyl-1-butanol 416.79
    n-decane 146.24
    butyronitrile 791.15
    3,7-dimethyl-1-octanol 396.0
    1-chlorooctane 426.05
    1-chlorotetradecane 196.45
    n-nonane 155.01
    undecane 105.83
    tert-butylcyclohexane 183.77
    cyclooctane 258.36
    cyclopentanol 884.66
    tetrahydropyran 2115.19
    tert-amyl methyl ether 696.87
    2,5,8-trioxanonane 829.52
    1-hexene 403.9
    2-isopropoxyethanol 462.42
    2,2,2-trifluoroethanol 255.24
    methyl butyrate 741.51

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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

Botanical

Name CAS Botanical Proportion
Onion, welsh 8002-72-0 Allium fistulosum L. var. Maichuon, fam. Liliaceae 0.27%
Scallion Allium fistulosum L. var. Caespitosum, fam. Liliaceae 0.23%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%