2-Ethyl-4-methyl-1,3-dithiolane

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  • Identifiers

    CAS number
    17564-27-1

    Molecular formula
    C6H12S2

    SMILES
    CCC1SCC(S1)C

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 78.38%
    Onion 59.1%
    Alliaceous 51.59%
    Meaty 48.19%
    Garlic 46.11%
    Roasted 41.72%
    Savory 38.74%
    Cooked 35.4%
    Vegetable 29.04%
    Beefy 25.91%

     

    Flavor
    Sulfurous 67.79%
    Onion 39.81%
    Alliaceous 37.72%
    Green 36.03%
    Vegetable 35.77%
    Roasted 35.16%
    Meaty 33.29%
    Tropical 32.21%
    Garlic 28.59%
    Sulfury 27.48%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    4.6 (weak acid)

    Molecular weight
    148.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    214°C

    Flash point

    • 81.52 ˚C est.

  • Synonyms

    • 2-ethyl-4-methyl-1,3-dithiolane
    • 17564-27-1
    • Fema No. 4870
    • UNII-F0Y8V0XA1O
    • F0Y8V0XA1O
    • DTXSID70336181
    • RefChem:86903
    • DTXCID20287270
    • PYBVIKJOGRMFFA-UHFFFAOYSA-N
    • SCHEMBL3890710
    • [(3,5-Dimethylcyclohexyl)oxy](dimethyl)silane
    • 17564-27-1

  • Applications

    2-Ethyl-4-methyl-1,3-dithiolane (CAS 17564-27-1) is primarily used in organic synthesis as a thioacetal (dithiane) protecting group for aldehydes and ketones, enabling selective transformations by masking carbonyl functionality. It also serves as a sulfur-containing building block that can be elaborated to other thiol- or thioether-containing compounds and may be evaluated as a precursor for fragrance components in perfumery and flavor chemistry. In specialty coatings, inks, and polymer formulations, it can be employed as a reagent or additive to influence processing or introduce sulfur-containing motifs. Its use is typically governed by standard safety, handling, and regulatory considerations for chemical intermediates.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 750.66
    methanol 583.71
    isopropanol 650.36
    water 0.91
    ethyl acetate 1336.77
    n-propanol 689.37
    acetone 1958.18
    n-butanol 730.47
    acetonitrile 1024.94
    DMF 1270.88
    toluene 994.25
    isobutanol 540.01
    1,4-dioxane 2436.52
    methyl acetate 1094.6
    THF 3498.06
    2-butanone 1364.52
    n-pentanol 447.38
    sec-butanol 561.84
    n-hexane 132.48
    ethylene glycol 136.97
    NMP 1372.21
    cyclohexane 352.61
    DMSO 1545.33
    n-butyl acetate 1563.63
    n-octanol 465.14
    chloroform 2529.02
    n-propyl acetate 739.03
    acetic acid 620.42
    dichloromethane 2024.5
    cyclohexanone 2272.3
    propylene glycol 231.97
    isopropyl acetate 948.43
    DMAc 909.49
    2-ethoxyethanol 681.83
    isopentanol 629.69
    n-heptane 249.11
    ethyl formate 741.34
    1,2-dichloroethane 1247.97
    n-hexanol 914.44
    2-methoxyethanol 1067.61
    isobutyl acetate 583.06
    tetrachloromethane 669.07
    n-pentyl acetate 804.57
    transcutol 1984.27
    n-heptanol 443.18
    ethylbenzene 332.02
    MIBK 884.14
    2-propoxyethanol 1433.29
    tert-butanol 811.78
    MTBE 1001.23
    2-butoxyethanol 731.49
    propionic acid 557.75
    o-xylene 483.3
    formic acid 129.13
    diethyl ether 1178.83
    m-xylene 627.46
    p-xylene 403.78
    chlorobenzene 1200.18
    dimethyl carbonate 434.39
    n-octane 95.43
    formamide 213.65
    cyclopentanone 2549.08
    2-pentanone 1328.48
    anisole 786.37
    cyclopentyl methyl ether 1526.17
    gamma-butyrolactone 2150.64
    1-methoxy-2-propanol 980.88
    pyridine 1742.96
    3-pentanone 969.26
    furfural 1801.79
    n-dodecane 77.35
    diethylene glycol 818.14
    diisopropyl ether 489.34
    tert-amyl alcohol 616.84
    acetylacetone 1557.8
    n-hexadecane 92.13
    acetophenone 667.11
    methyl propionate 878.45
    isopentyl acetate 1221.38
    trichloroethylene 2325.08
    n-nonanol 406.82
    cyclohexanol 872.42
    benzyl alcohol 523.69
    2-ethylhexanol 606.85
    isooctanol 368.84
    dipropyl ether 1004.55
    1,2-dichlorobenzene 985.89
    ethyl lactate 318.85
    propylene carbonate 1207.4
    n-methylformamide 590.84
    2-pentanol 549.14
    n-pentane 174.63
    1-propoxy-2-propanol 1119.4
    1-methoxy-2-propyl acetate 1243.82
    2-(2-methoxypropoxy) propanol 609.18
    mesitylene 452.17
    ε-caprolactone 1633.58
    p-cymene 373.56
    epichlorohydrin 2046.45
    1,1,1-trichloroethane 1731.94
    2-aminoethanol 269.72
    morpholine-4-carbaldehyde 1636.85
    sulfolane 2217.76
    2,2,4-trimethylpentane 102.14
    2-methyltetrahydrofuran 2135.46
    n-hexyl acetate 953.39
    isooctane 111.48
    2-(2-butoxyethoxy)ethanol 840.01
    sec-butyl acetate 563.42
    tert-butyl acetate 1105.97
    decalin 158.51
    glycerin 318.98
    diglyme 1606.55
    acrylic acid 441.91
    isopropyl myristate 449.78
    n-butyric acid 1049.9
    acetyl acetate 944.64
    di(2-ethylhexyl) phthalate 315.65
    ethyl propionate 578.2
    nitromethane 1223.37
    1,2-diethoxyethane 1209.25
    benzonitrile 889.46
    trioctyl phosphate 267.82
    1-bromopropane 918.52
    gamma-valerolactone 2573.03
    n-decanol 309.74
    triethyl phosphate 364.96
    4-methyl-2-pentanol 379.99
    propionitrile 853.53
    vinylene carbonate 1084.63
    1,1,2-trichlorotrifluoroethane 1059.85
    DMS 637.82
    cumene 245.08
    2-octanol 340.6
    2-hexanone 792.71
    octyl acetate 512.58
    limonene 627.26
    1,2-dimethoxyethane 1272.57
    ethyl orthosilicate 361.36
    tributyl phosphate 323.1
    diacetone alcohol 918.88
    N,N-dimethylaniline 453.23
    acrylonitrile 876.05
    aniline 882.37
    1,3-propanediol 502.48
    bromobenzene 1357.43
    dibromomethane 1424.25
    1,1,2,2-tetrachloroethane 1680.98
    2-methyl-cyclohexyl acetate 661.76
    tetrabutyl urea 394.28
    diisobutyl methanol 418.3
    2-phenylethanol 765.64
    styrene 466.43
    dioctyl adipate 496.47
    dimethyl sulfate 615.68
    ethyl butyrate 903.42
    methyl lactate 418.07
    butyl lactate 470.93
    diethyl carbonate 540.94
    propanediol butyl ether 587.83
    triethyl orthoformate 630.13
    p-tert-butyltoluene 406.69
    methyl 4-tert-butylbenzoate 644.56
    morpholine 2060.04
    tert-butylamine 525.21
    n-dodecanol 246.97
    dimethoxymethane 1214.62
    ethylene carbonate 1033.69
    cyrene 591.9
    2-ethoxyethyl acetate 986.65
    2-ethylhexyl acetate 1016.89
    1,2,4-trichlorobenzene 1045.35
    4-methylpyridine 1658.77
    dibutyl ether 717.79
    2,6-dimethyl-4-heptanol 418.3
    DEF 1053.73
    dimethyl isosorbide 1228.53
    tetrachloroethylene 1142.83
    eugenol 575.42
    triacetin 728.38
    span 80 614.84
    1,4-butanediol 222.29
    1,1-dichloroethane 1520.21
    2-methyl-1-pentanol 399.4
    methyl formate 553.39
    2-methyl-1-butanol 556.32
    n-decane 130.74
    butyronitrile 1041.14
    3,7-dimethyl-1-octanol 479.28
    1-chlorooctane 436.52
    1-chlorotetradecane 194.76
    n-nonane 134.85
    undecane 96.41
    tert-butylcyclohexane 149.76
    cyclooctane 162.6
    cyclopentanol 861.95
    tetrahydropyran 2130.28
    tert-amyl methyl ether 678.42
    2,5,8-trioxanonane 1045.54
    1-hexene 385.8
    2-isopropoxyethanol 571.1
    2,2,2-trifluoroethanol 270.68
    methyl butyrate 760.14

    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