1-(Methylthio)propyl propyl disulfide

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  • Identifiers

    CAS number
    126876-22-0

    Molecular formula
    C7H16S3

    SMILES
    CCCSSC(CC)SC

  • Odor profile

    Sulfurous 83.1%
    Onion 78.43%
    Alliaceous 72.46%
    Garlic 70.86%
    Green 63.15%
    Savory 55.03%
    Vegetable 54.28%
    Cooked 49.56%
    Roasted 47.92%
    Meaty 47.89%

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  • Properties

    XLogP3-AA
    3.5

    Molecular weight
    196.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    249°C

    Flash point est.
    109.57 ˚C

  • Synonyms

    • 1-(Methylthio)propyl propyl disulfide
    • Disulfide, 1-(methylthio)propyl propyl
    • 126876-22-0
    • 3-Ethyl-2,4,5-trithiaoctane
    • 6-ethyl-4,5,7-trithiaoctane
    • CHEBI:173961
    • RBSQCQCFXKACSX-UHFFFAOYSA-N
    • DTXSID601284984
    • 1-methylsulanyl-1-(propyldisulanyl)propane
    • 1-(1-(Methylthio)propyl)-2-propyldisulfane
    • 20-(4-Methylcyclohexyl)pregnane-3,16-diol
    • 1-(methylsulfanyl)-1-(propyldisulfanyl)propane

  • Applications

    1-(Methylthio)propyl propyl disulfide (CAS 126876-22-0) is an organosulfur constituent of Allium species (onion, garlic, leek) used primarily in flavor creation to reproduce onion–garlic, browned root, and sautéed-meat sulfur notes in soups, sauces, instant noodles, savory snacks, and plant-based meats; due to its very low odor threshold it is dosed at trace levels, often pre-diluted in ethanol/triacetin or other carriers to tune impact and persistence, and combined with pyrazines, other thioethers, and umami nucleotides for depth; analytically it serves as a GC–MS/GC–O reference to identify/quantify Allium volatiles, for raw-material quality control, provenance studies, and processing/storage assessments; in chemical research it is used as a model for disulfide exchange and sulfur redox chemistry and as a precursor to related disulfides/thioethers; it is also investigated for odor-sensor calibration, sulfur off-odor evaluation in packaging/foods, and as a marker in flavor encapsulation studies, with attention to reactivity toward reductants/metals and potential thermal decomposition.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1638.85
    methanol 1119.11
    isopropanol 1365.55
    water 0.07
    ethyl acetate 3648.18
    n-propanol 1510.96
    acetone 6417.1
    n-butanol 1669.55
    acetonitrile 2689.76
    DMF 4785.99
    toluene 4192.14
    isobutanol 1201.79
    1,4-dioxane 7486.17
    methyl acetate 2688.42
    THF 11778.33
    2-butanone 4290.05
    n-pentanol 975.5
    sec-butanol 1268.62
    n-hexane 580.43
    ethylene glycol 142.12
    NMP 4847.93
    cyclohexane 2994.97
    DMSO 5451.3
    n-butyl acetate 4621.01
    n-octanol 781.48
    chloroform 7417.78
    n-propyl acetate 2107.21
    acetic acid 1379.69
    dichloromethane 6923.42
    cyclohexanone 11044.27
    propylene glycol 268.91
    isopropyl acetate 2128.15
    DMAc 2770.62
    2-ethoxyethanol 1153.86
    isopentanol 1357.22
    n-heptane 1091.51
    ethyl formate 1877.26
    1,2-dichloroethane 5132.13
    n-hexanol 1782.87
    2-methoxyethanol 2065.97
    isobutyl acetate 1266.38
    tetrachloromethane 1843.24
    n-pentyl acetate 2025.49
    transcutol 3704.41
    n-heptanol 708.74
    ethylbenzene 1119.11
    MIBK 2019.26
    2-propoxyethanol 2174.22
    tert-butanol 1836.63
    MTBE 2878.35
    2-butoxyethanol 1049.55
    propionic acid 1152.73
    o-xylene 1603.96
    formic acid 168.8
    diethyl ether 4256.24
    m-xylene 1871.15
    p-xylene 1408.96
    chlorobenzene 3900.22
    dimethyl carbonate 809.83
    n-octane 303.39
    formamide 406.21
    cyclopentanone 9432.97
    2-pentanone 4246.35
    anisole 1839.31
    cyclopentyl methyl ether 5484.74
    gamma-butyrolactone 6412.08
    1-methoxy-2-propanol 1537.74
    pyridine 7648.58
    3-pentanone 3076.99
    furfural 4828.67
    n-dodecane 158.86
    diethylene glycol 926.4
    diisopropyl ether 1253.13
    tert-amyl alcohol 1447.68
    acetylacetone 3771.63
    n-hexadecane 195.95
    acetophenone 1673.48
    methyl propionate 2295.69
    isopentyl acetate 3155.08
    trichloroethylene 8951.78
    n-nonanol 663.53
    cyclohexanol 2987.51
    benzyl alcohol 1115.97
    2-ethylhexanol 1398.37
    isooctanol 595.66
    dipropyl ether 3174.56
    1,2-dichlorobenzene 2754.73
    ethyl lactate 483.05
    propylene carbonate 3026.87
    n-methylformamide 1614.78
    2-pentanol 1167.62
    n-pentane 671.25
    1-propoxy-2-propanol 2012.57
    1-methoxy-2-propyl acetate 2633.94
    2-(2-methoxypropoxy) propanol 889.22
    mesitylene 1151.17
    ε-caprolactone 5602.31
    p-cymene 1005.48
    epichlorohydrin 5978.98
    1,1,1-trichloroethane 5894.65
    2-aminoethanol 370.48
    morpholine-4-carbaldehyde 4574.13
    sulfolane 6787.77
    2,2,4-trimethylpentane 248.49
    2-methyltetrahydrofuran 8041.22
    n-hexyl acetate 2215.47
    isooctane 237.39
    2-(2-butoxyethoxy)ethanol 1262.57
    sec-butyl acetate 1262.46
    tert-butyl acetate 2440.56
    decalin 552.0
    glycerin 325.89
    diglyme 2985.19
    acrylic acid 864.84
    isopropyl myristate 853.26
    n-butyric acid 2349.62
    acetyl acetate 1919.08
    di(2-ethylhexyl) phthalate 615.29
    ethyl propionate 1523.29
    nitromethane 3171.01
    1,2-diethoxyethane 3156.63
    benzonitrile 2794.61
    trioctyl phosphate 497.2
    1-bromopropane 3661.66
    gamma-valerolactone 9074.04
    n-decanol 485.22
    triethyl phosphate 788.89
    4-methyl-2-pentanol 642.12
    propionitrile 2290.45
    vinylene carbonate 2703.95
    1,1,2-trichlorotrifluoroethane 2551.2
    DMS 1245.56
    cumene 565.02
    2-octanol 590.62
    2-hexanone 2317.86
    octyl acetate 975.8
    limonene 2115.23
    1,2-dimethoxyethane 3537.92
    ethyl orthosilicate 808.68
    tributyl phosphate 656.58
    diacetone alcohol 1722.59
    N,N-dimethylaniline 1034.99
    acrylonitrile 2422.65
    aniline 2484.52
    1,3-propanediol 782.21
    bromobenzene 4936.8
    dibromomethane 5141.69
    1,1,2,2-tetrachloroethane 6239.41
    2-methyl-cyclohexyl acetate 1605.86
    tetrabutyl urea 954.37
    diisobutyl methanol 956.89
    2-phenylethanol 1473.2
    styrene 1731.62
    dioctyl adipate 1036.45
    dimethyl sulfate 1199.27
    ethyl butyrate 2477.43
    methyl lactate 604.26
    butyl lactate 982.28
    diethyl carbonate 1280.4
    propanediol butyl ether 809.94
    triethyl orthoformate 1660.74
    p-tert-butyltoluene 979.7
    methyl 4-tert-butylbenzoate 1129.75
    morpholine 7464.47
    tert-butylamine 1343.67
    n-dodecanol 389.77
    dimethoxymethane 2963.34
    ethylene carbonate 2582.78
    cyrene 1002.55
    2-ethoxyethyl acetate 2107.2
    2-ethylhexyl acetate 2724.15
    1,2,4-trichlorobenzene 2757.64
    4-methylpyridine 7124.44
    dibutyl ether 2170.85
    2,6-dimethyl-4-heptanol 956.89
    DEF 3756.07
    dimethyl isosorbide 2333.16
    tetrachloroethylene 4130.73
    eugenol 908.25
    triacetin 1364.24
    span 80 1095.36
    1,4-butanediol 285.08
    1,1-dichloroethane 5070.24
    2-methyl-1-pentanol 822.58
    methyl formate 1365.91
    2-methyl-1-butanol 1216.98
    n-decane 320.33
    butyronitrile 3112.14
    3,7-dimethyl-1-octanol 837.52
    1-chlorooctane 995.57
    1-chlorotetradecane 382.94
    n-nonane 359.33
    undecane 212.61
    tert-butylcyclohexane 370.79
    cyclooctane 872.0
    cyclopentanol 2603.94
    tetrahydropyran 10768.63
    tert-amyl methyl ether 1900.63
    2,5,8-trioxanonane 1755.44
    1-hexene 1608.81
    2-isopropoxyethanol 827.0
    2,2,2-trifluoroethanol 388.27
    methyl butyrate 2288.75

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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 2.1%
Onion, welsh 8002-72-0 Allium fistulosum L. var. Maichuon, fam. Liliaceae 1.06%
Asafoetida headspace 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 1.7%