3,5-Diethyl-1,2,4-trithiolane

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  • Identifiers

    CAS number
    54644-28-9

    Molecular formula
    C6H12S3

    SMILES
    CCC1SC(SS1)CC

  • Odor profile

    Sulfurous 76.78%
    Onion 59.42%
    Roasted 55.26%
    Meaty 53.64%
    Alliaceous 47.11%
    Garlic 47.0%
    Savory 42.29%
    Cooked 41.83%
    Fatty 33.22%
    Beefy 30.2%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    180.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    245°C

    Flash point est.
    115.42 ˚C

    Solubility expt.

    • Soluble in heptane and triacetin; insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 3,5-Diethyl-1,2,4-trithiolane
    • 54644-28-9
    • 1,2,4-Trithiolane, 3,5-diethyl-
    • (+/-)-3,5-Diethyl-1,2,4-trithiolane
    • FEMA No. 4030
    • UNII-2X9PB2D782
    • 2X9PB2D782
    • 3,5-Diethyl-1,2,4-trithiolane, (+/-)-
    • DTXSID60969922
    • (+/-)-cis-and trans-3,5-Diethyl-1,2,4-trithiolane [FIFH]
    • SCHEMBL4939277
    • DTXCID20219899
    • (+/-)-CIS- AND TRANS-3,5-DIETHYL-1,2,4-TRITHIOLANE
    • 1,2,4-Trithiolane,3,5-diethyl-
    • 3,5-Diethyl-1,2,4-trithiolane #
    • DB-252062
    • NS00126418
    • 639-067-1
    • 957-350-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 135.88
    methanol 94.66
    isopropanol 133.29
    water 0.15
    ethyl acetate 553.83
    n-propanol 137.0
    acetone 967.51
    n-butanol 142.08
    acetonitrile 353.66
    DMF 1567.38
    toluene 667.49
    isobutanol 121.87
    1,4-dioxane 1250.78
    methyl acetate 570.07
    THF 2129.03
    2-butanone 708.27
    n-pentanol 111.28
    sec-butanol 121.96
    n-hexane 40.87
    ethylene glycol 37.71
    NMP 1843.09
    cyclohexane 188.69
    DMSO 1040.55
    n-butyl acetate 745.97
    n-octanol 171.21
    chloroform 1418.22
    n-propyl acetate 428.72
    acetic acid 233.33
    dichloromethane 1393.99
    cyclohexanone 1845.08
    propylene glycol 52.98
    isopropyl acetate 433.92
    DMAc 958.29
    2-ethoxyethanol 209.01
    isopentanol 136.57
    n-heptane 104.42
    ethyl formate 399.34
    1,2-dichloroethane 888.63
    n-hexanol 213.11
    2-methoxyethanol 327.48
    isobutyl acetate 338.09
    tetrachloromethane 369.84
    n-pentyl acetate 487.37
    transcutol 590.44
    n-heptanol 138.98
    ethylbenzene 253.63
    MIBK 413.74
    2-propoxyethanol 406.53
    tert-butanol 199.07
    MTBE 343.07
    2-butoxyethanol 250.94
    propionic acid 207.15
    o-xylene 393.32
    formic acid 33.67
    diethyl ether 354.23
    m-xylene 425.84
    p-xylene 361.69
    chlorobenzene 910.36
    dimethyl carbonate 345.66
    n-octane 52.37
    formamide 93.47
    cyclopentanone 2356.44
    2-pentanone 641.12
    anisole 563.41
    cyclopentyl methyl ether 885.12
    gamma-butyrolactone 1988.35
    1-methoxy-2-propanol 276.48
    pyridine 1262.71
    3-pentanone 557.79
    furfural 1770.97
    n-dodecane 49.68
    diethylene glycol 239.09
    diisopropyl ether 180.63
    tert-amyl alcohol 161.27
    acetylacetone 1086.05
    n-hexadecane 61.04
    acetophenone 622.54
    methyl propionate 486.44
    isopentyl acetate 637.64
    trichloroethylene 1891.38
    n-nonanol 165.29
    cyclohexanol 317.35
    benzyl alcohol 332.25
    2-ethylhexanol 214.28
    isooctanol 128.82
    dipropyl ether 434.2
    1,2-dichlorobenzene 921.41
    ethyl lactate 178.22
    propylene carbonate 1062.3
    n-methylformamide 399.16
    2-pentanol 113.7
    n-pentane 45.14
    1-propoxy-2-propanol 361.78
    1-methoxy-2-propyl acetate 691.43
    2-(2-methoxypropoxy) propanol 318.25
    mesitylene 322.78
    ε-caprolactone 1181.85
    p-cymene 287.0
    epichlorohydrin 1474.29
    1,1,1-trichloroethane 1156.31
    2-aminoethanol 65.73
    morpholine-4-carbaldehyde 1586.86
    sulfolane 2443.19
    2,2,4-trimethylpentane 37.13
    2-methyltetrahydrofuran 1226.79
    n-hexyl acetate 573.57
    isooctane 38.69
    2-(2-butoxyethoxy)ethanol 358.34
    sec-butyl acetate 308.7
    tert-butyl acetate 554.27
    decalin 92.98
    glycerin 86.74
    diglyme 813.27
    acrylic acid 217.73
    isopropyl myristate 323.91
    n-butyric acid 328.18
    acetyl acetate 512.52
    di(2-ethylhexyl) phthalate 256.68
    ethyl propionate 377.13
    nitromethane 713.7
    1,2-diethoxyethane 525.71
    benzonitrile 756.28
    trioctyl phosphate 197.44
    1-bromopropane 444.67
    gamma-valerolactone 2252.75
    n-decanol 132.49
    triethyl phosphate 302.67
    4-methyl-2-pentanol 88.94
    propionitrile 304.13
    vinylene carbonate 1035.08
    1,1,2-trichlorotrifluoroethane 726.1
    DMS 558.56
    cumene 175.57
    2-octanol 130.77
    2-hexanone 452.01
    octyl acetate 343.81
    limonene 439.3
    1,2-dimethoxyethane 700.79
    ethyl orthosilicate 267.87
    tributyl phosphate 253.71
    diacetone alcohol 410.93
    N,N-dimethylaniline 378.91
    acrylonitrile 438.92
    aniline 440.78
    1,3-propanediol 121.02
    bromobenzene 1180.93
    dibromomethane 871.03
    1,1,2,2-tetrachloroethane 1258.81
    2-methyl-cyclohexyl acetate 528.53
    tetrabutyl urea 369.67
    diisobutyl methanol 184.59
    2-phenylethanol 415.46
    styrene 369.43
    dioctyl adipate 414.62
    dimethyl sulfate 605.83
    ethyl butyrate 583.51
    methyl lactate 215.78
    butyl lactate 278.03
    diethyl carbonate 395.72
    propanediol butyl ether 203.3
    triethyl orthoformate 424.93
    p-tert-butyltoluene 305.21
    methyl 4-tert-butylbenzoate 505.16
    morpholine 1015.26
    tert-butylamine 128.42
    n-dodecanol 113.67
    dimethoxymethane 725.29
    ethylene carbonate 832.06
    cyrene 501.88
    2-ethoxyethyl acetate 593.38
    2-ethylhexyl acetate 599.88
    1,2,4-trichlorobenzene 1033.01
    4-methylpyridine 1226.89
    dibutyl ether 383.2
    2,6-dimethyl-4-heptanol 184.59
    DEF 710.93
    dimethyl isosorbide 941.44
    tetrachloroethylene 760.44
    eugenol 409.64
    triacetin 542.06
    span 80 331.86
    1,4-butanediol 61.99
    1,1-dichloroethane 833.82
    2-methyl-1-pentanol 107.58
    methyl formate 438.84
    2-methyl-1-butanol 120.51
    n-decane 75.9
    butyronitrile 348.96
    3,7-dimethyl-1-octanol 197.52
    1-chlorooctane 239.17
    1-chlorotetradecane 123.01
    n-nonane 73.46
    undecane 59.65
    tert-butylcyclohexane 75.81
    cyclooctane 85.2
    cyclopentanol 399.17
    tetrahydropyran 1020.91
    tert-amyl methyl ether 281.84
    2,5,8-trioxanonane 597.89
    1-hexene 126.93
    2-isopropoxyethanol 182.49
    2,2,2-trifluoroethanol 129.37
    methyl butyrate 519.46

    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