1-(Propylthio)propyl methyl disulfide

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  • Identifiers

    CAS number
    126876-21-9

    Molecular formula
    C7H16S3

    SMILES
    CCCSC(CC)SSC

  • Odor profile

    Sulfurous 81.39%
    Onion 76.57%
    Alliaceous 70.28%
    Garlic 67.53%
    Green 60.06%
    Savory 54.14%
    Vegetable 49.95%
    Meaty 49.41%
    Roasted 49.06%
    Cooked 48.04%

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  • Properties

    XLogP3-AA
    3.5

    pKa est.
    4.9 (weak acid)

    Molecular weight
    196.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    255°C

    Flash point est.
    110.11 ˚C

  • Synonyms

    • 1-(Propylthio)propyl methyl disulfide
    • 126876-21-9
    • Disulfide, methyl 1-(propylthio)propyl
    • 4-ethyl-2,3,5-trithiaoctane
    • DTXSID90336067
    • QCPKKCRPPOQHIG-UHFFFAOYSA-N
    • 1-Methyl-2-(1-(propylthio)propyl)disulfane

  • Applications

    1-(Propylthio)propyl methyl disulfide (CAS 126876-21-9) is an asymmetric organosulfur compound used primarily as a building block and sulfur/disulfide‑exchange reagent in organic synthesis; it can be reduced to functional thiols for noble‑metal (Au/Ag) surface grafting or for constructing redox‑cleavable linkages in responsive materials; it serves as a chain‑transfer agent to tune molecular weight in free‑radical polymerizations, a precursor/co‑agent for rubber and polymer crosslinking, and as an extreme‑pressure/antiwear additive and corrosion inhibitor in lubricant formulations; it also finds use in sulfur‑aroma research as a reference/precursor, as an analytical standard, and in agro/pharma discovery as a redox‑labile disulfide scaffold for conditional conjugation or release.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1621.1
    methanol 990.76
    isopropanol 1477.5
    water 0.09
    ethyl acetate 3696.52
    n-propanol 1607.22
    acetone 6357.01
    n-butanol 1690.16
    acetonitrile 2668.13
    DMF 5057.68
    toluene 4030.73
    isobutanol 1355.67
    1,4-dioxane 7105.53
    methyl acetate 2915.54
    THF 11586.15
    2-butanone 4542.68
    n-pentanol 1007.88
    sec-butanol 1436.41
    n-hexane 643.11
    ethylene glycol 171.48
    NMP 4918.93
    cyclohexane 2924.92
    DMSO 5339.84
    n-butyl acetate 4886.12
    n-octanol 980.79
    chloroform 8179.84
    n-propyl acetate 2210.27
    acetic acid 1336.99
    dichloromethane 7669.62
    cyclohexanone 10714.74
    propylene glycol 324.87
    isopropyl acetate 2195.81
    DMAc 2825.55
    2-ethoxyethanol 1154.24
    isopentanol 1412.63
    n-heptane 1276.06
    ethyl formate 2044.55
    1,2-dichloroethane 5490.47
    n-hexanol 1915.94
    2-methoxyethanol 2064.08
    isobutyl acetate 1402.05
    tetrachloromethane 2186.77
    n-pentyl acetate 2235.19
    transcutol 3516.54
    n-heptanol 851.43
    ethylbenzene 1198.07
    MIBK 2035.81
    2-propoxyethanol 2249.15
    tert-butanol 1984.97
    MTBE 2963.75
    2-butoxyethanol 1164.88
    propionic acid 1287.01
    o-xylene 1675.24
    formic acid 159.16
    diethyl ether 3801.71
    m-xylene 1937.18
    p-xylene 1528.86
    chlorobenzene 4165.19
    dimethyl carbonate 863.82
    n-octane 395.23
    formamide 362.19
    cyclopentanone 9474.84
    2-pentanone 4248.47
    anisole 1967.8
    cyclopentyl methyl ether 5286.47
    gamma-butyrolactone 6607.16
    1-methoxy-2-propanol 1600.49
    pyridine 7253.57
    3-pentanone 3228.34
    furfural 4963.64
    n-dodecane 213.34
    diethylene glycol 961.54
    diisopropyl ether 1260.24
    tert-amyl alcohol 1557.89
    acetylacetone 3878.4
    n-hexadecane 260.11
    acetophenone 1779.51
    methyl propionate 2411.27
    isopentyl acetate 3366.09
    trichloroethylene 9371.77
    n-nonanol 817.7
    cyclohexanol 3216.01
    benzyl alcohol 1225.83
    2-ethylhexanol 1523.83
    isooctanol 704.92
    dipropyl ether 3323.37
    1,2-dichlorobenzene 3037.27
    ethyl lactate 567.32
    propylene carbonate 3411.85
    n-methylformamide 1619.88
    2-pentanol 1251.66
    n-pentane 716.38
    1-propoxy-2-propanol 2052.48
    1-methoxy-2-propyl acetate 2560.84
    2-(2-methoxypropoxy) propanol 926.44
    mesitylene 1246.41
    ε-caprolactone 5958.84
    p-cymene 1128.5
    epichlorohydrin 6302.77
    1,1,1-trichloroethane 6427.54
    2-aminoethanol 399.44
    morpholine-4-carbaldehyde 4552.56
    sulfolane 7173.17
    2,2,4-trimethylpentane 290.12
    2-methyltetrahydrofuran 7946.82
    n-hexyl acetate 2487.39
    isooctane 280.03
    2-(2-butoxyethoxy)ethanol 1335.7
    sec-butyl acetate 1334.3
    tert-butyl acetate 2410.68
    decalin 619.56
    glycerin 381.57
    diglyme 3111.44
    acrylic acid 969.09
    isopropyl myristate 977.59
    n-butyric acid 2451.76
    acetyl acetate 1920.74
    di(2-ethylhexyl) phthalate 688.0
    ethyl propionate 1631.55
    nitromethane 2947.64
    1,2-diethoxyethane 3069.61
    benzonitrile 2973.22
    trioctyl phosphate 579.63
    1-bromopropane 3904.63
    gamma-valerolactone 8748.5
    n-decanol 595.85
    triethyl phosphate 859.3
    4-methyl-2-pentanol 679.6
    propionitrile 2504.22
    vinylene carbonate 2968.97
    1,1,2-trichlorotrifluoroethane 2682.23
    DMS 1345.14
    cumene 634.38
    2-octanol 747.38
    2-hexanone 2473.44
    octyl acetate 1130.64
    limonene 2279.4
    1,2-dimethoxyethane 3526.38
    ethyl orthosilicate 864.18
    tributyl phosphate 740.0
    diacetone alcohol 1742.72
    N,N-dimethylaniline 1107.51
    acrylonitrile 2621.45
    aniline 2508.33
    1,3-propanediol 822.87
    bromobenzene 5182.54
    dibromomethane 5642.75
    1,1,2,2-tetrachloroethane 6603.72
    2-methyl-cyclohexyl acetate 1713.24
    tetrabutyl urea 1070.46
    diisobutyl methanol 1031.29
    2-phenylethanol 1557.87
    styrene 1792.3
    dioctyl adipate 1157.66
    dimethyl sulfate 1280.66
    ethyl butyrate 2729.95
    methyl lactate 669.88
    butyl lactate 1118.51
    diethyl carbonate 1397.94
    propanediol butyl ether 949.33
    triethyl orthoformate 1702.66
    p-tert-butyltoluene 1095.95
    methyl 4-tert-butylbenzoate 1256.92
    morpholine 6902.6
    tert-butylamine 1349.19
    n-dodecanol 487.11
    dimethoxymethane 2881.61
    ethylene carbonate 2838.18
    cyrene 1089.81
    2-ethoxyethyl acetate 2200.13
    2-ethylhexyl acetate 2949.43
    1,2,4-trichlorobenzene 3024.86
    4-methylpyridine 6947.39
    dibutyl ether 2421.45
    2,6-dimethyl-4-heptanol 1031.29
    DEF 3692.11
    dimethyl isosorbide 2417.3
    tetrachloroethylene 4304.6
    eugenol 1023.79
    triacetin 1474.45
    span 80 1185.61
    1,4-butanediol 334.01
    1,1-dichloroethane 5707.61
    2-methyl-1-pentanol 875.71
    methyl formate 1434.99
    2-methyl-1-butanol 1306.87
    n-decane 419.07
    butyronitrile 3254.43
    3,7-dimethyl-1-octanol 988.07
    1-chlorooctane 1259.27
    1-chlorotetradecane 487.69
    n-nonane 485.73
    undecane 282.48
    tert-butylcyclohexane 434.78
    cyclooctane 930.87
    cyclopentanol 2941.34
    tetrahydropyran 10003.23
    tert-amyl methyl ether 1971.25
    2,5,8-trioxanonane 1808.27
    1-hexene 1662.03
    2-isopropoxyethanol 877.41
    2,2,2-trifluoroethanol 402.4
    methyl butyrate 2495.28

    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 0.7%
Scallion Allium fistulosum L. var. Caespitosum, fam. Liliaceae 0.21%