6-Ethyl-4,5,7-trithia-2,8-decadiene

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  • Identifiers

    CAS number
    126876-28-6

    Molecular formula
    C9H16S3

    SMILES
    CCC(S/C=C/C)SS/C=C/C

  • Odor profile

    Onion 77.89%
    Garlic 69.32%
    Sulfurous 62.22%
    Alliaceous 53.07%
    Roasted 47.62%
    Savory 46.95%
    Pungent 45.99%
    Cooked 45.17%
    Meaty 33.13%
    Radish 25.9%

    Scent© AI

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    5.29 (weak acid)

    Molecular weight
    220.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    274°C

    Flash point est.
    126.9 ˚C

  • Synonyms

    • 6-ethyl-4,5,7-trithia-2,8-decadiene
    • Disulfide, 1-propenyl 1-(1-propenylthio)propyl
    • 126876-28-6
    • 4,5,7-Trithia-2,8-decadiene, 6-ethyl

  • Applications

    6-Ethyl-4,5,7-trithia-2,8-decadiene (CAS 126876-28-6) is a multi-sulfur organosulfur scaffold of interest for synthesis and materials: it is used/investigated as a specialty intermediate to introduce polysulfide functionality into small molecules and polymers, a soft-donor ligand precursor for metal complexes in catalysis and sensing, a comonomer/crosslinker to tune refractive index, barrier properties, and chemical resistance in sulfur-rich materials, a potential extreme-pressure lubricant additive, and a corrosion-inhibiting agent via passivating sulfur films on metals; its diene–polysulfide framework is also valuable as a probe for oxidation pathways (sulfide→sulfoxide/sulfone) and for studying aging mechanisms in sulfur-containing materials.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 615.91
    methanol 320.31
    isopropanol 540.96
    water 0.02
    ethyl acetate 2062.8
    n-propanol 586.58
    acetone 3741.88
    n-butanol 684.45
    acetonitrile 1154.78
    DMF 3897.07
    toluene 3157.4
    isobutanol 511.68
    1,4-dioxane 4374.77
    methyl acetate 1640.38
    THF 7539.36
    2-butanone 2553.91
    n-pentanol 486.79
    sec-butanol 584.56
    n-hexane 328.14
    ethylene glycol 57.41
    NMP 4324.91
    cyclohexane 1576.1
    DMSO 3738.45
    n-butyl acetate 2351.42
    n-octanol 454.28
    chloroform 4430.55
    n-propyl acetate 1252.6
    acetic acid 592.44
    dichloromethane 4533.24
    cyclohexanone 6351.99
    propylene glycol 139.05
    isopropyl acetate 1258.83
    DMAc 2655.15
    2-ethoxyethanol 642.49
    isopentanol 619.67
    n-heptane 551.22
    ethyl formate 907.13
    1,2-dichloroethane 3352.68
    n-hexanol 873.13
    2-methoxyethanol 1011.29
    isobutyl acetate 812.4
    tetrachloromethane 935.66
    n-pentyl acetate 1128.92
    transcutol 2536.13
    n-heptanol 367.62
    ethylbenzene 864.76
    MIBK 1248.2
    2-propoxyethanol 1146.5
    tert-butanol 845.27
    MTBE 1642.87
    2-butoxyethanol 581.08
    propionic acid 520.39
    o-xylene 1183.93
    formic acid 57.53
    diethyl ether 2212.85
    m-xylene 1422.92
    p-xylene 1041.2
    chlorobenzene 2731.18
    dimethyl carbonate 596.67
    n-octane 173.49
    formamide 179.05
    cyclopentanone 5958.01
    2-pentanone 2476.51
    anisole 1450.76
    cyclopentyl methyl ether 3452.27
    gamma-butyrolactone 4148.96
    1-methoxy-2-propanol 821.0
    pyridine 5011.09
    3-pentanone 1988.48
    furfural 3027.8
    n-dodecane 104.73
    diethylene glycol 464.62
    diisopropyl ether 720.33
    tert-amyl alcohol 737.11
    acetylacetone 2648.1
    n-hexadecane 130.27
    acetophenone 1389.08
    methyl propionate 1457.12
    isopentyl acetate 1752.36
    trichloroethylene 6442.65
    n-nonanol 413.51
    cyclohexanol 1503.71
    benzyl alcohol 783.77
    2-ethylhexanol 747.68
    isooctanol 326.29
    dipropyl ether 1680.62
    1,2-dichlorobenzene 2025.72
    ethyl lactate 330.0
    propylene carbonate 1890.95
    n-methylformamide 862.04
    2-pentanol 557.67
    n-pentane 356.79
    1-propoxy-2-propanol 1060.21
    1-methoxy-2-propyl acetate 1659.85
    2-(2-methoxypropoxy) propanol 691.75
    mesitylene 847.98
    ε-caprolactone 3224.89
    p-cymene 639.94
    epichlorohydrin 4335.69
    1,1,1-trichloroethane 3927.54
    2-aminoethanol 152.88
    morpholine-4-carbaldehyde 3435.63
    sulfolane 4992.48
    2,2,4-trimethylpentane 151.2
    2-methyltetrahydrofuran 4845.05
    n-hexyl acetate 1379.1
    isooctane 145.58
    2-(2-butoxyethoxy)ethanol 893.2
    sec-butyl acetate 835.66
    tert-butyl acetate 1541.59
    decalin 376.24
    glycerin 174.49
    diglyme 1994.07
    acrylic acid 419.98
    isopropyl myristate 598.13
    n-butyric acid 1065.02
    acetyl acetate 1101.02
    di(2-ethylhexyl) phthalate 461.73
    ethyl propionate 959.52
    nitromethane 1689.33
    1,2-diethoxyethane 2009.91
    benzonitrile 1770.17
    trioctyl phosphate 343.36
    1-bromopropane 2226.38
    gamma-valerolactone 5720.48
    n-decanol 315.7
    triethyl phosphate 527.72
    4-methyl-2-pentanol 338.84
    propionitrile 1002.37
    vinylene carbonate 1599.1
    1,1,2-trichlorotrifluoroethane 1701.89
    DMS 1009.68
    cumene 435.02
    2-octanol 328.9
    2-hexanone 1442.13
    octyl acetate 696.26
    limonene 1252.24
    1,2-dimethoxyethane 2113.52
    ethyl orthosilicate 535.15
    tributyl phosphate 454.8
    diacetone alcohol 1101.14
    N,N-dimethylaniline 908.04
    acrylonitrile 1146.71
    aniline 1600.32
    1,3-propanediol 325.5
    bromobenzene 3624.72
    dibromomethane 3199.21
    1,1,2,2-tetrachloroethane 4388.68
    2-methyl-cyclohexyl acetate 1084.64
    tetrabutyl urea 693.81
    diisobutyl methanol 512.83
    2-phenylethanol 982.56
    styrene 1336.17
    dioctyl adipate 771.65
    dimethyl sulfate 987.38
    ethyl butyrate 1441.24
    methyl lactate 408.88
    butyl lactate 598.23
    diethyl carbonate 754.05
    propanediol butyl ether 501.76
    triethyl orthoformate 975.78
    p-tert-butyltoluene 650.64
    methyl 4-tert-butylbenzoate 878.3
    morpholine 4371.73
    tert-butylamine 593.35
    n-dodecanol 262.24
    dimethoxymethane 2056.4
    ethylene carbonate 1386.74
    cyrene 879.19
    2-ethoxyethyl acetate 1440.84
    2-ethylhexyl acetate 1569.97
    1,2,4-trichlorobenzene 2120.12
    4-methylpyridine 5020.64
    dibutyl ether 1237.55
    2,6-dimethyl-4-heptanol 512.83
    DEF 2594.98
    dimethyl isosorbide 1778.65
    tetrachloroethylene 2500.51
    eugenol 715.2
    triacetin 1050.49
    span 80 750.8
    1,4-butanediol 148.45
    1,1-dichloroethane 3221.93
    2-methyl-1-pentanol 462.19
    methyl formate 797.78
    2-methyl-1-butanol 591.92
    n-decane 193.27
    butyronitrile 1415.01
    3,7-dimethyl-1-octanol 533.45
    1-chlorooctane 639.79
    1-chlorotetradecane 267.62
    n-nonane 210.78
    undecane 135.35
    tert-butylcyclohexane 260.79
    cyclooctane 533.8
    cyclopentanol 1262.85
    tetrahydropyran 5886.25
    tert-amyl methyl ether 1224.89
    2,5,8-trioxanonane 1314.53
    1-hexene 869.64
    2-isopropoxyethanol 506.78
    2,2,2-trifluoroethanol 178.99
    methyl butyrate 1386.2

    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 0.54%
Scallion Allium fistulosum L. var. Caespitosum, fam. Liliaceae 0.81%