Methyl 1-(methylthio)propyl disulfide

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  • Identifiers

    CAS number
    53897-66-8

    Molecular formula
    C5H12S3

    SMILES
    CCC(SC)SSC

  • Odor profile

    Sulfurous 83.45%
    Onion 79.22%
    Garlic 71.89%
    Alliaceous 68.76%
    Savory 53.48%
    Green 51.74%
    Cooked 50.38%
    Vegetable 49.44%
    Roasted 48.55%
    Meaty 47.65%

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  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    168.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    231°C

    Flash point est.
    82.95 ˚C

  • Synonyms

    • Methyl 1-(methylthio)propyl disulfide
    • Disulfide, methyl 1-(methylthio)propyl
    • 1-(Methylthiopropyl) methyl disulfide
    • 53897-66-8
    • 4-ethyl-2,3,5-trithiahexane
    • 3-Ethyl-2,4,5-trithiahexane
    • Methyl 1-(methylthio)propyl disulphide
    • 1-(methyldisulfanyl)-1-(methylsulfanyl)propane
    • 4-ethyl-2,3,5 -trithiahexane
    • CHEBI:173756
    • DTXSID801285526
    • Methyl[1-(methylthio)propyl]persulfide
    • 1-(methyldisulanyl)-1-methylsulanylpropane
    • 1-(Methyldisulphanyl)-1-(methylsulphanyl)propane

  • Applications

    Methyl 1-(methylthio)propyl disulfide (CAS 53897-66-8) is a potent onion/garlic-like organosulfur disulfide used primarily as a flavor ingredient at trace levels to build sulfurous, sautéed/roasted and umami notes in seasonings, snacks, soups, sauces, and plant-based proteins; in aroma analytics it serves as a reference/calibration standard for GC–MS and sensory studies to quantify, identify and authenticate sulfur volatiles from Allium materials, and to track changes during heating, storage or fermentation; in organic synthesis and materials research it functions as a building block for sulfur-containing derivatives, a model for disulfide exchange and thiol-driven reduction, a sulfur-radical source in radical chemistry, and a probe for metal–surface interactions and sulfur-odor control; it is also used in biological and olfactory research on sensory activation and the antimicrobial/antioxidant potential of Allium disulfides (without implying medical use), with application subject to safety regulations and use-level limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 597.2
    methanol 532.67
    isopropanol 506.19
    water 0.38
    ethyl acetate 1379.93
    n-propanol 565.4
    acetone 2240.25
    n-butanol 590.93
    acetonitrile 1083.3
    DMF 1818.33
    toluene 1424.13
    isobutanol 458.57
    1,4-dioxane 2809.9
    methyl acetate 1180.28
    THF 4163.23
    2-butanone 1540.55
    n-pentanol 368.24
    sec-butanol 487.16
    n-hexane 207.52
    ethylene glycol 111.45
    NMP 2360.78
    cyclohexane 800.63
    DMSO 2268.48
    n-butyl acetate 1673.12
    n-octanol 408.41
    chloroform 2736.6
    n-propyl acetate 857.12
    acetic acid 649.21
    dichloromethane 2485.27
    cyclohexanone 3807.62
    propylene glycol 154.5
    isopropyl acetate 913.2
    DMAc 1181.13
    2-ethoxyethanol 570.36
    isopentanol 475.47
    n-heptane 372.15
    ethyl formate 815.59
    1,2-dichloroethane 1842.7
    n-hexanol 696.5
    2-methoxyethanol 953.92
    isobutyl acetate 592.69
    tetrachloromethane 900.1
    n-pentyl acetate 871.65
    transcutol 1624.44
    n-heptanol 379.12
    ethylbenzene 441.22
    MIBK 851.25
    2-propoxyethanol 1053.9
    tert-butanol 735.07
    MTBE 1051.13
    2-butoxyethanol 593.13
    propionic acid 576.79
    o-xylene 683.21
    formic acid 124.78
    diethyl ether 1305.58
    m-xylene 811.35
    p-xylene 544.56
    chlorobenzene 1532.95
    dimethyl carbonate 480.28
    n-octane 142.88
    formamide 236.91
    cyclopentanone 3722.87
    2-pentanone 1465.06
    anisole 869.55
    cyclopentyl methyl ether 1995.33
    gamma-butyrolactone 3027.24
    1-methoxy-2-propanol 774.65
    pyridine 2306.23
    3-pentanone 1221.35
    furfural 2414.07
    n-dodecane 89.96
    diethylene glycol 605.82
    diisopropyl ether 514.05
    tert-amyl alcohol 606.58
    acetylacetone 1700.73
    n-hexadecane 108.85
    acetophenone 792.46
    methyl propionate 1012.31
    isopentyl acetate 1230.18
    trichloroethylene 3102.3
    n-nonanol 358.64
    cyclohexanol 1058.14
    benzyl alcohol 537.98
    2-ethylhexanol 569.52
    isooctanol 321.48
    dipropyl ether 1142.67
    1,2-dichlorobenzene 1293.93
    ethyl lactate 300.04
    propylene carbonate 1530.4
    n-methylformamide 743.79
    2-pentanol 438.66
    n-pentane 224.72
    1-propoxy-2-propanol 884.5
    1-methoxy-2-propyl acetate 1206.11
    2-(2-methoxypropoxy) propanol 493.7
    mesitylene 577.22
    ε-caprolactone 2300.28
    p-cymene 479.18
    epichlorohydrin 2568.23
    1,1,1-trichloroethane 2267.56
    2-aminoethanol 206.48
    morpholine-4-carbaldehyde 2240.66
    sulfolane 3531.11
    2,2,4-trimethylpentane 127.55
    2-methyltetrahydrofuran 2726.71
    n-hexyl acetate 1003.6
    isooctane 122.54
    2-(2-butoxyethoxy)ethanol 693.47
    sec-butyl acetate 571.86
    tert-butyl acetate 1120.61
    decalin 251.49
    glycerin 228.34
    diglyme 1448.01
    acrylic acid 485.48
    isopropyl myristate 449.68
    n-butyric acid 976.88
    acetyl acetate 917.37
    di(2-ethylhexyl) phthalate 319.62
    ethyl propionate 700.34
    nitromethane 1501.78
    1,2-diethoxyethane 1179.13
    benzonitrile 1149.13
    trioctyl phosphate 274.57
    1-bromopropane 1197.11
    gamma-valerolactone 3601.96
    n-decanol 270.94
    triethyl phosphate 423.55
    4-methyl-2-pentanol 279.3
    propionitrile 888.94
    vinylene carbonate 1381.82
    1,1,2-trichlorotrifluoroethane 1265.63
    DMS 710.0
    cumene 292.5
    2-octanol 323.08
    2-hexanone 950.68
    octyl acetate 512.38
    limonene 859.56
    1,2-dimethoxyethane 1364.0
    ethyl orthosilicate 411.76
    tributyl phosphate 330.81
    diacetone alcohol 835.82
    N,N-dimethylaniline 529.92
    acrylonitrile 1030.45
    aniline 945.72
    1,3-propanediol 406.91
    bromobenzene 1859.91
    dibromomethane 1862.74
    1,1,2,2-tetrachloroethane 2242.1
    2-methyl-cyclohexyl acetate 750.84
    tetrabutyl urea 469.0
    diisobutyl methanol 434.45
    2-phenylethanol 710.97
    styrene 652.53
    dioctyl adipate 528.09
    dimethyl sulfate 750.91
    ethyl butyrate 1028.66
    methyl lactate 390.61
    butyl lactate 488.24
    diethyl carbonate 592.34
    propanediol butyl ether 468.67
    triethyl orthoformate 682.46
    p-tert-butyltoluene 482.58
    methyl 4-tert-butylbenzoate 659.2
    morpholine 2443.03
    tert-butylamine 477.54
    n-dodecanol 222.0
    dimethoxymethane 1313.5
    ethylene carbonate 1258.41
    cyrene 608.89
    2-ethoxyethyl acetate 984.22
    2-ethylhexyl acetate 1088.7
    1,2,4-trichlorobenzene 1350.71
    4-methylpyridine 2222.78
    dibutyl ether 789.5
    2,6-dimethyl-4-heptanol 434.45
    DEF 1413.21
    dimethyl isosorbide 1244.18
    tetrachloroethylene 1576.01
    eugenol 570.98
    triacetin 706.39
    span 80 574.6
    1,4-butanediol 168.3
    1,1-dichloroethane 1890.53
    2-methyl-1-pentanol 321.58
    methyl formate 722.7
    2-methyl-1-butanol 449.43
    n-decane 155.92
    butyronitrile 1032.26
    3,7-dimethyl-1-octanol 410.5
    1-chlorooctane 494.54
    1-chlorotetradecane 219.5
    n-nonane 172.47
    undecane 112.42
    tert-butylcyclohexane 201.46
    cyclooctane 304.39
    cyclopentanol 1045.87
    tetrahydropyran 2990.31
    tert-amyl methyl ether 793.91
    2,5,8-trioxanonane 911.46
    1-hexene 509.57
    2-isopropoxyethanol 454.05
    2,2,2-trifluoroethanol 257.26
    methyl butyrate 949.36

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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 (shallot) 8002-72-0 Allium cepa L., Aggregatum g., fam. Liliaceae 0.15%
Onion, welsh 8002-72-0 Allium fistulosum L. var. Maichuon, fam. Liliaceae 6.07%
Scallion Allium fistulosum L. var. Caespitosum, fam. Liliaceae 0.85%
Asafoetida headspace 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.08%