3-Ethyl-2,4-dithiapentane

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  • Identifiers

    CAS number
    57093-94-4

    Molecular formula
    C5H12S2

    SMILES
    CCC(SC)SC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 73.31%
    Onion 63.41%
    Green 57.42%
    Vegetable 56.75%
    Garlic 56.56%
    Alliaceous 55.63%
    Meaty 48.62%
    Savory 45.06%
    Cooked 44.97%
    Earthy 43.18%

     

    Flavor
    Sulfurous 70.43%
    Green 65.63%
    Onion 64.99%
    Garlic 56.94%
    Alliaceous 40.58%
    Cabbage 32.3%
    Vegetable 32.16%
    Metallic 31.86%
    Sulfury 31.2%
    Meaty 28.01%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.78 (neutral)

    Molecular weight
    136.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    180°C

    Flash point

    • 57.01 ˚C est.

  • Synonyms

    • 3-ethyl-2,4-dithiapentane
    • 57093-94-4
    • DTXSID70335492
    • RefChem:279121
    • DTXCID20286581
    • VKKDPAMHYXBCEE-UHFFFAOYSA-N
    • 1,1-bis(methylsulfanyl)propane
    • SCHEMBL1550479
    • SCHEMBL2318916
    • SCHEMBL5744877
    • 57093-94-4

  • Applications

    3-Ethyl-2,4-dithiapentane, CAS 57093-94-4, is a sulfur-containing dithiane-type compound that is predominantly viewed as an organic intermediate in synthesis, with real-world applications across several industries: as an intermediate for preparing sulfur-containing compounds and as a monomer precursor for specialty polymers; it may be evaluated or used as a fragrance ingredient or odorant in perfumery and cosmetics/personal care formulations; it can participate in household products formulations for fragrance notes or odor control; and depending on regulatory and formulation conditions, it may serve as an intermediate or additive for polymers, paints, and coatings in specialty chemical and materials applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 280.16
    methanol 253.58
    isopropanol 194.68
    water 0.1
    ethyl acetate 621.84
    n-propanol 280.02
    acetone 649.58
    n-butanol 310.12
    acetonitrile 391.81
    DMF 421.18
    toluene 502.53
    isobutanol 193.75
    1,4-dioxane 1333.62
    methyl acetate 465.9
    THF 2090.17
    2-butanone 627.36
    n-pentanol 198.92
    sec-butanol 224.91
    n-hexane 150.81
    ethylene glycol 27.45
    NMP 951.83
    cyclohexane 515.62
    DMSO 637.08
    n-butyl acetate 1088.79
    n-octanol 183.66
    chloroform 1311.87
    n-propyl acetate 421.3
    acetic acid 295.99
    dichloromethane 1118.8
    cyclohexanone 1539.12
    propylene glycol 44.15
    isopropyl acetate 368.39
    DMAc 358.85
    2-ethoxyethanol 251.89
    isopentanol 234.15
    n-heptane 338.43
    ethyl formate 349.75
    1,2-dichloroethane 781.09
    n-hexanol 444.71
    2-methoxyethanol 381.01
    isobutyl acetate 254.19
    tetrachloromethane 431.6
    n-pentyl acetate 493.62
    transcutol 962.17
    n-heptanol 188.98
    ethylbenzene 184.1
    MIBK 295.58
    2-propoxyethanol 535.25
    tert-butanol 285.62
    MTBE 460.16
    2-butoxyethanol 287.42
    propionic acid 249.68
    o-xylene 254.89
    formic acid 57.32
    diethyl ether 769.23
    m-xylene 254.9
    p-xylene 229.48
    chlorobenzene 676.61
    dimethyl carbonate 112.78
    n-octane 89.62
    formamide 103.07
    cyclopentanone 1487.19
    2-pentanone 566.84
    anisole 351.1
    cyclopentyl methyl ether 940.62
    gamma-butyrolactone 1238.4
    1-methoxy-2-propanol 277.55
    pyridine 1086.81
    3-pentanone 502.8
    furfural 996.55
    n-dodecane 46.14
    diethylene glycol 232.04
    diisopropyl ether 240.46
    tert-amyl alcohol 274.97
    acetylacetone 522.1
    n-hexadecane 55.7
    acetophenone 312.94
    methyl propionate 356.2
    isopentyl acetate 734.6
    trichloroethylene 1334.35
    n-nonanol 174.7
    cyclohexanol 468.23
    benzyl alcohol 205.62
    2-ethylhexanol 370.05
    isooctanol 157.93
    dipropyl ether 806.77
    1,2-dichlorobenzene 564.14
    ethyl lactate 111.67
    propylene carbonate 633.61
    n-methylformamide 235.18
    2-pentanol 213.89
    n-pentane 155.93
    1-propoxy-2-propanol 508.72
    1-methoxy-2-propyl acetate 596.71
    2-(2-methoxypropoxy) propanol 257.98
    mesitylene 185.05
    ε-caprolactone 1060.45
    p-cymene 258.88
    epichlorohydrin 1063.32
    1,1,1-trichloroethane 947.78
    2-aminoethanol 76.17
    morpholine-4-carbaldehyde 851.89
    sulfolane 1353.33
    2,2,4-trimethylpentane 63.98
    2-methyltetrahydrofuran 1426.42
    n-hexyl acetate 482.02
    isooctane 53.28
    2-(2-butoxyethoxy)ethanol 370.92
    sec-butyl acetate 264.82
    tert-butyl acetate 440.08
    decalin 140.31
    glycerin 65.94
    diglyme 744.71
    acrylic acid 193.58
    isopropyl myristate 235.58
    n-butyric acid 486.56
    acetyl acetate 372.92
    di(2-ethylhexyl) phthalate 166.62
    ethyl propionate 310.86
    nitromethane 513.57
    1,2-diethoxyethane 843.22
    benzonitrile 431.11
    trioctyl phosphate 134.41
    1-bromopropane 657.14
    gamma-valerolactone 1471.7
    n-decanol 130.96
    triethyl phosphate 256.99
    4-methyl-2-pentanol 115.48
    propionitrile 367.3
    vinylene carbonate 567.98
    1,1,2-trichlorotrifluoroethane 516.02
    DMS 287.28
    cumene 128.0
    2-octanol 143.41
    2-hexanone 428.56
    octyl acetate 260.44
    limonene 527.71
    1,2-dimethoxyethane 609.87
    ethyl orthosilicate 260.99
    tributyl phosphate 183.22
    diacetone alcohol 315.8
    N,N-dimethylaniline 208.13
    acrylonitrile 344.74
    aniline 403.15
    1,3-propanediol 157.09
    bromobenzene 791.25
    dibromomethane 918.25
    1,1,2,2-tetrachloroethane 991.56
    2-methyl-cyclohexyl acetate 468.36
    tetrabutyl urea 231.4
    diisobutyl methanol 240.38
    2-phenylethanol 343.87
    styrene 267.65
    dioctyl adipate 287.41
    dimethyl sulfate 182.27
    ethyl butyrate 640.95
    methyl lactate 113.97
    butyl lactate 232.32
    diethyl carbonate 370.92
    propanediol butyl ether 175.38
    triethyl orthoformate 469.8
    p-tert-butyltoluene 246.84
    methyl 4-tert-butylbenzoate 292.09
    morpholine 1180.44
    tert-butylamine 232.11
    n-dodecanol 106.54
    dimethoxymethane 372.85
    ethylene carbonate 522.24
    cyrene 264.34
    2-ethoxyethyl acetate 532.84
    2-ethylhexyl acetate 677.08
    1,2,4-trichlorobenzene 603.63
    4-methylpyridine 846.71
    dibutyl ether 486.03
    2,6-dimethyl-4-heptanol 240.38
    DEF 538.11
    dimethyl isosorbide 704.49
    tetrachloroethylene 750.66
    eugenol 249.66
    triacetin 340.27
    span 80 300.63
    1,4-butanediol 56.17
    1,1-dichloroethane 749.94
    2-methyl-1-pentanol 170.98
    methyl formate 213.36
    2-methyl-1-butanol 225.41
    n-decane 85.74
    butyronitrile 470.63
    3,7-dimethyl-1-octanol 216.16
    1-chlorooctane 253.52
    1-chlorotetradecane 106.72
    n-nonane 93.22
    undecane 59.28
    tert-butylcyclohexane 106.79
    cyclooctane 178.94
    cyclopentanol 480.47
    tetrahydropyran 1568.3
    tert-amyl methyl ether 371.4
    2,5,8-trioxanonane 521.5
    1-hexene 317.66
    2-isopropoxyethanol 196.55
    2,2,2-trifluoroethanol 99.1
    methyl butyrate 429.06

    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