Propyl 1-(propylthio)propyl disulfide

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  • Identifiers

    CAS number
    126876-27-5

    Molecular formula
    C9H20S3

    SMILES
    CCCSC(CC)SSCCC

  • Odor profile

    Sulfurous 81.21%
    Onion 75.14%
    Alliaceous 72.45%
    Green 67.52%
    Garlic 66.31%
    Savory 55.25%
    Vegetable 54.11%
    Meaty 50.55%
    Roasted 47.93%
    Cooked 47.19%

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  • Properties

    XLogP3-AA
    4.4

    pKa est.
    5.22 (weak acid)

    Molecular weight
    224.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    271°C

    Flash point est.
    128.21 ˚C

  • Synonyms

    • Propyl 1-(propylthio)propyl disulfide
    • 6-Ethyl-4,5,7-trithiadecane
    • 1-(propyldisulfanyl)-1-(propylsulfanyl)propane
    • 126876-27-5
    • 1-(Propylthio)propyl propyl disulfide
    • CHEBI:174149
    • DTXSID501287828
    • Propyl 1-(propylthio)propyl disulphide
    • 1-(propyldisulanyl)-1-propylsulanylpropane
    • 1-(Propyldisulphanyl)-1-(propylsulphanyl)propane

  • Applications

    Propyl 1-(propylthio)propyl disulfide (CAS 126876-27-5) is an organosulfur compound that combines a disulfide (S-S) with a thioether, making it useful as a synthetic intermediate to introduce redox-cleavable S-S linkages into polymers, hydrogels, adhesives, responsive materials, and rubber model systems; as a building block/analytical reference in surface and materials chemistry because disulfides adsorb on gold and silver to form self-assembled monolayers for sensors, corrosion studies, and microfabrication; as a model sulfur donor for extreme-pressure lubricant additive research and a source of thiyl radicals in radical processes (thiol-ene, disulfide exchange, chain transfer); and as a GC-MS reference standard for volatile sulfur compounds in flavor, petrochemical, and environmental analysis. For research, performance screening, and method development only; not for drug or food additive use.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2276.0
    methanol 1139.49
    isopropanol 2191.19
    water 0.03
    ethyl acetate 7122.68
    n-propanol 2250.5
    acetone 11598.29
    n-butanol 2544.74
    acetonitrile 3857.47
    DMF 9077.43
    toluene 7549.85
    isobutanol 2018.67
    1,4-dioxane 12132.89
    methyl acetate 4891.72
    THF 21038.53
    2-butanone 7870.73
    n-pentanol 1616.53
    sec-butanol 2128.78
    n-hexane 1341.22
    ethylene glycol 156.97
    NMP 8635.39
    cyclohexane 5764.72
    DMSO 8825.24
    n-butyl acetate 8993.02
    n-octanol 1487.58
    chloroform 12340.5
    n-propyl acetate 4165.67
    acetic acid 1861.95
    dichloromethane 12147.26
    cyclohexanone 19650.91
    propylene glycol 378.41
    isopropyl acetate 4677.2
    DMAc 5407.68
    2-ethoxyethanol 1833.38
    isopentanol 2377.84
    n-heptane 2301.12
    ethyl formate 3145.06
    1,2-dichloroethane 9622.14
    n-hexanol 2931.84
    2-methoxyethanol 3169.49
    isobutyl acetate 2601.25
    tetrachloromethane 2895.29
    n-pentyl acetate 4170.02
    transcutol 6503.02
    n-heptanol 1220.8
    ethylbenzene 2295.67
    MIBK 3962.59
    2-propoxyethanol 3449.32
    tert-butanol 3088.24
    MTBE 5529.38
    2-butoxyethanol 1811.14
    propionic acid 1724.81
    o-xylene 2970.32
    formic acid 159.09
    diethyl ether 7771.23
    m-xylene 3594.42
    p-xylene 2872.25
    chlorobenzene 6949.26
    dimethyl carbonate 1451.5
    n-octane 670.31
    formamide 474.64
    cyclopentanone 17250.99
    2-pentanone 8259.44
    anisole 3435.4
    cyclopentyl methyl ether 10750.76
    gamma-butyrolactone 11281.24
    1-methoxy-2-propanol 2658.86
    pyridine 12696.75
    3-pentanone 5922.31
    furfural 7900.77
    n-dodecane 340.01
    diethylene glycol 1230.15
    diisopropyl ether 2564.63
    tert-amyl alcohol 2477.8
    acetylacetone 7769.92
    n-hexadecane 424.72
    acetophenone 3226.26
    methyl propionate 4399.27
    isopentyl acetate 6252.92
    trichloroethylene 16102.9
    n-nonanol 1268.82
    cyclohexanol 4968.6
    benzyl alcohol 1853.13
    2-ethylhexanol 2512.34
    isooctanol 1090.18
    dipropyl ether 6521.22
    1,2-dichlorobenzene 4994.48
    ethyl lactate 850.26
    propylene carbonate 5523.71
    n-methylformamide 2377.8
    2-pentanol 2076.42
    n-pentane 1346.51
    1-propoxy-2-propanol 3494.45
    1-methoxy-2-propyl acetate 4944.77
    2-(2-methoxypropoxy) propanol 1497.51
    mesitylene 2244.97
    ε-caprolactone 10417.61
    p-cymene 1881.17
    epichlorohydrin 11293.33
    1,1,1-trichloroethane 11152.69
    2-aminoethanol 464.14
    morpholine-4-carbaldehyde 7755.29
    sulfolane 12255.4
    2,2,4-trimethylpentane 495.39
    2-methyltetrahydrofuran 15085.37
    n-hexyl acetate 4612.6
    isooctane 480.86
    2-(2-butoxyethoxy)ethanol 2159.43
    sec-butyl acetate 2686.99
    tert-butyl acetate 5259.48
    decalin 1154.16
    glycerin 428.1
    diglyme 5444.75
    acrylic acid 1242.57
    isopropyl myristate 1712.6
    n-butyric acid 3929.82
    acetyl acetate 3674.72
    di(2-ethylhexyl) phthalate 1073.14
    ethyl propionate 3205.2
    nitromethane 4831.57
    1,2-diethoxyethane 6458.78
    benzonitrile 4653.03
    trioctyl phosphate 898.13
    1-bromopropane 7000.13
    gamma-valerolactone 15344.28
    n-decanol 908.04
    triethyl phosphate 1442.88
    4-methyl-2-pentanol 1200.48
    propionitrile 3643.24
    vinylene carbonate 4417.25
    1,1,2-trichlorotrifluoroethane 4416.37
    DMS 2496.62
    cumene 1142.57
    2-octanol 1124.54
    2-hexanone 4467.19
    octyl acetate 1953.2
    limonene 4097.15
    1,2-dimethoxyethane 6234.04
    ethyl orthosilicate 1501.41
    tributyl phosphate 1234.41
    diacetone alcohol 3258.54
    N,N-dimethylaniline 1991.38
    acrylonitrile 3697.91
    aniline 4037.06
    1,3-propanediol 1072.06
    bromobenzene 9080.79
    dibromomethane 9035.72
    1,1,2,2-tetrachloroethane 11876.3
    2-methyl-cyclohexyl acetate 3008.59
    tetrabutyl urea 1777.18
    diisobutyl methanol 1780.32
    2-phenylethanol 2416.33
    styrene 3379.02
    dioctyl adipate 2055.49
    dimethyl sulfate 2133.33
    ethyl butyrate 4996.25
    methyl lactate 1013.49
    butyl lactate 1893.28
    diethyl carbonate 2474.91
    propanediol butyl ether 1404.46
    triethyl orthoformate 3295.97
    p-tert-butyltoluene 1865.75
    methyl 4-tert-butylbenzoate 2050.04
    morpholine 12337.77
    tert-butylamine 2283.62
    n-dodecanol 721.92
    dimethoxymethane 5477.09
    ethylene carbonate 4435.76
    cyrene 1682.86
    2-ethoxyethyl acetate 4216.07
    2-ethylhexyl acetate 5472.69
    1,2,4-trichlorobenzene 4795.27
    4-methylpyridine 12860.33
    dibutyl ether 4838.11
    2,6-dimethyl-4-heptanol 1780.32
    DEF 7627.66
    dimethyl isosorbide 3946.27
    tetrachloroethylene 7272.05
    eugenol 1583.24
    triacetin 2642.13
    span 80 1843.33
    1,4-butanediol 413.15
    1,1-dichloroethane 9399.03
    2-methyl-1-pentanol 1465.81
    methyl formate 2143.25
    2-methyl-1-butanol 2105.9
    n-decane 714.08
    butyronitrile 5246.7
    3,7-dimethyl-1-octanol 1662.77
    1-chlorooctane 2159.26
    1-chlorotetradecane 769.94
    n-nonane 823.21
    undecane 462.41
    tert-butylcyclohexane 785.33
    cyclooctane 1826.69
    cyclopentanol 4292.79
    tetrahydropyran 18276.99
    tert-amyl methyl ether 3825.01
    2,5,8-trioxanonane 2929.75
    1-hexene 3319.24
    2-isopropoxyethanol 1403.76
    2,2,2-trifluoroethanol 514.29
    methyl butyrate 4891.46

    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

Botanical

Name CAS Botanical Proportion
Onion, welsh 8002-72-0 Allium fistulosum L. var. Maichuon, fam. Liliaceae 0.33%
Scallion Allium fistulosum L. var. Caespitosum, fam. Liliaceae 0.27%