Ethyl 1-(methylthio)propyl disulfide

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  • Identifiers

    CAS number
    53897-67-9

    Molecular formula
    C6H14S3

    SMILES
    CCC(SC)SSCC

    Retention indicies (RI)

    • Carbowax: 1798.0

  • Odor profile

    Sulfurous 84.24%
    Onion 78.76%
    Garlic 71.73%
    Alliaceous 71.47%
    Green 57.78%
    Savory 54.34%
    Vegetable 50.57%
    Cooked 48.96%
    Roasted 48.27%
    Meaty 47.91%

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  • Properties

    XLogP3-AA
    3.0

    pKa est.
    4.11 (weak acid)

    Molecular weight
    182.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    238°C

    Flash point est.
    96.0 ˚C

  • Synonyms

    • Ethyl 1-(methylthio)propyl disulfide
    • Ethyl 1-(methylthio)propyl disulphide
    • 53897-67-9
    • CHEBI:173867
    • YPJBMNWGGROJKJ-UHFFFAOYSA-N
    • DTXSID901291459
    • 1-(ethyldisulanyl)-1-methylsulanylpropane
    • 1-(ethyldisulfanyl)-1-(methylsulfanyl)propane

  • Applications

    Ethyl 1-(methylthio)propyl disulfide (CAS 53897-67-9) is a volatile organosulfur compound with alliaceous, garlic/onion-like, savory and roasted-meaty notes, used primarily as a potent flavor and fragrance ingredient to build Allium/cooked profiles in soups, sauces, snack seasonings, processed meats and plant-based meat analogs at trace levels (ppb–ppm), and as an analytical reference/standard in GC/GC-MS for studying Allium-derived and thermally generated aromas, for odor-sensor calibration and flavor-release studies in complex food matrices, as a model substrate for thiol–disulfide exchange and redox behavior in organosulfur chemistry, and in testing the performance of deodorization and adsorption media.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 500.49
    methanol 306.11
    isopropanol 439.57
    water 0.07
    ethyl acetate 1221.48
    n-propanol 484.94
    acetone 2084.11
    n-butanol 483.88
    acetonitrile 897.45
    DMF 2100.01
    toluene 1487.8
    isobutanol 389.23
    1,4-dioxane 2727.92
    methyl acetate 1125.91
    THF 4310.52
    2-butanone 1639.72
    n-pentanol 324.71
    sec-butanol 428.29
    n-hexane 136.06
    ethylene glycol 66.61
    NMP 2370.92
    cyclohexane 758.3
    DMSO 2216.13
    n-butyl acetate 1934.92
    n-octanol 409.4
    chloroform 3051.07
    n-propyl acetate 829.5
    acetic acid 528.54
    dichloromethane 3072.46
    cyclohexanone 4155.52
    propylene glycol 117.41
    isopropyl acetate 755.72
    DMAc 1285.73
    2-ethoxyethanol 449.54
    isopentanol 393.05
    n-heptane 407.18
    ethyl formate 799.07
    1,2-dichloroethane 1978.16
    n-hexanol 688.18
    2-methoxyethanol 738.72
    isobutyl acetate 544.03
    tetrachloromethane 802.11
    n-pentyl acetate 933.06
    transcutol 1600.64
    n-heptanol 336.89
    ethylbenzene 471.02
    MIBK 715.98
    2-propoxyethanol 885.78
    tert-butanol 614.6
    MTBE 904.59
    2-butoxyethanol 493.44
    propionic acid 486.99
    o-xylene 728.89
    formic acid 62.26
    diethyl ether 1055.75
    m-xylene 766.1
    p-xylene 638.3
    chlorobenzene 1686.26
    dimethyl carbonate 350.48
    n-octane 138.75
    formamide 156.02
    cyclopentanone 3877.52
    2-pentanone 1402.34
    anisole 869.08
    cyclopentyl methyl ether 1748.66
    gamma-butyrolactone 2870.9
    1-methoxy-2-propanol 584.16
    pyridine 3008.15
    3-pentanone 1133.96
    furfural 2401.06
    n-dodecane 95.02
    diethylene glycol 430.96
    diisopropyl ether 392.52
    tert-amyl alcohol 486.96
    acetylacetone 1523.66
    n-hexadecane 115.22
    acetophenone 858.41
    methyl propionate 882.22
    isopentyl acetate 1349.07
    trichloroethylene 3715.27
    n-nonanol 362.33
    cyclohexanol 990.19
    benzyl alcohol 558.49
    2-ethylhexanol 566.35
    isooctanol 281.28
    dipropyl ether 1199.58
    1,2-dichlorobenzene 1377.45
    ethyl lactate 259.23
    propylene carbonate 1487.09
    n-methylformamide 632.55
    2-pentanol 349.68
    n-pentane 163.09
    1-propoxy-2-propanol 841.07
    1-methoxy-2-propyl acetate 1143.57
    2-(2-methoxypropoxy) propanol 476.96
    mesitylene 506.75
    ε-caprolactone 2421.1
    p-cymene 534.98
    epichlorohydrin 2521.39
    1,1,1-trichloroethane 2343.81
    2-aminoethanol 143.66
    morpholine-4-carbaldehyde 2212.89
    sulfolane 3143.62
    2,2,4-trimethylpentane 86.39
    2-methyltetrahydrofuran 2796.7
    n-hexyl acetate 1038.26
    isooctane 79.91
    2-(2-butoxyethoxy)ethanol 657.83
    sec-butyl acetate 535.3
    tert-butyl acetate 896.02
    decalin 210.67
    glycerin 156.5
    diglyme 1451.14
    acrylic acid 408.31
    isopropyl myristate 485.15
    n-butyric acid 827.32
    acetyl acetate 775.03
    di(2-ethylhexyl) phthalate 359.47
    ethyl propionate 631.14
    nitromethane 1240.21
    1,2-diethoxyethane 1268.7
    benzonitrile 1333.01
    trioctyl phosphate 298.14
    1-bromopropane 1210.29
    gamma-valerolactone 3734.65
    n-decanol 275.63
    triethyl phosphate 429.33
    4-methyl-2-pentanol 211.53
    propionitrile 819.11
    vinylene carbonate 1410.56
    1,1,2-trichlorotrifluoroethane 1146.24
    DMS 664.86
    cumene 280.65
    2-octanol 297.47
    2-hexanone 910.03
    octyl acetate 551.43
    limonene 962.9
    1,2-dimethoxyethane 1392.92
    ethyl orthosilicate 418.95
    tributyl phosphate 374.31
    diacetone alcohol 702.7
    N,N-dimethylaniline 526.0
    acrylonitrile 1015.49
    aniline 935.92
    1,3-propanediol 292.13
    bromobenzene 2108.98
    dibromomethane 2091.48
    1,1,2,2-tetrachloroethane 2473.04
    2-methyl-cyclohexyl acetate 841.78
    tetrabutyl urea 569.4
    diisobutyl methanol 421.62
    2-phenylethanol 732.2
    styrene 703.7
    dioctyl adipate 594.34
    dimethyl sulfate 565.97
    ethyl butyrate 1173.53
    methyl lactate 283.38
    butyl lactate 513.02
    diethyl carbonate 648.58
    propanediol butyl ether 418.54
    triethyl orthoformate 751.03
    p-tert-butyltoluene 524.68
    methyl 4-tert-butylbenzoate 661.92
    morpholine 2500.49
    tert-butylamine 412.47
    n-dodecanol 228.14
    dimethoxymethane 1104.1
    ethylene carbonate 1191.21
    cyrene 600.82
    2-ethoxyethyl acetate 989.53
    2-ethylhexyl acetate 1208.99
    1,2,4-trichlorobenzene 1459.38
    4-methylpyridine 2688.01
    dibutyl ether 915.69
    2,6-dimethyl-4-heptanol 421.62
    DEF 1373.83
    dimethyl isosorbide 1326.42
    tetrachloroethylene 1615.77
    eugenol 557.29
    triacetin 754.22
    span 80 589.95
    1,4-butanediol 127.22
    1,1-dichloroethane 1971.83
    2-methyl-1-pentanol 282.13
    methyl formate 602.69
    2-methyl-1-butanol 366.24
    n-decane 166.12
    butyronitrile 1027.32
    3,7-dimethyl-1-octanol 418.22
    1-chlorooctane 509.92
    1-chlorotetradecane 223.95
    n-nonane 177.01
    undecane 121.49
    tert-butylcyclohexane 153.6
    cyclooctane 258.53
    cyclopentanol 995.01
    tetrahydropyran 3188.29
    tert-amyl methyl ether 653.76
    2,5,8-trioxanonane 951.65
    1-hexene 418.63
    2-isopropoxyethanol 365.28
    2,2,2-trifluoroethanol 164.63
    methyl butyrate 920.94

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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
Nira (Brazil) Allium tuberosum Rottl., fam. Liliaceae 3.4%