1,3-Dithiolane, 4-methyl-

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  • Identifiers

    CAS number
    50363-43-4

    Molecular formula
    C4H8S2

    SMILES
    CC1CSCS1

  • Odor profile

    Fragrance
    Sulfurous 83.32%
    Onion 55.0%
    Alliaceous 51.35%
    Meaty 49.17%
    Garlic 49.0%
    Roasted 36.72%
    Savory 34.72%
    Cooked 31.19%
    Vegetable 28.07%
    Beefy 26.67%

     

    Flavor
    Sulfurous 66.41%
    Alliaceous 46.48%
    Onion 44.99%
    Roasted 43.21%
    Meaty 38.83%
    Vegetable 37.03%
    Garlic 36.8%
    Sulfur 35.93%
    Savory 31.87%
    Chicken 28.41%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    3.74 (weak acid)

    Molecular weight
    120.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    200°C

    Flash point

    • 64.49 ˚C est.

  • Synonyms

    • 4-Methyl-1,3-dithiolane
    • 1,3-DITHIOLANE, 4-METHYL-
    • BRN 1361434
    • 50363-43-4
    • DTXSID60964639
    • 5-19-01-00047 (Beilstein Handbook Reference)
    • SCHEMBL762663
    • 4-methyl-1,3-dithiacyclopentane
    • DTXCID201392331

  • Applications

    1,3-Dithiolane, 4-methyl- is primarily used as a carbonyl protecting group in organic synthesis, forming cyclic dithioacetals from aldehydes or ketones to shield them during subsequent steps. It also serves as a building block or intermediate in the synthesis of pharmaceuticals and agrochemicals. It can be used as a precursor for sulfur-containing heterocycles and related specialty chemicals. In polymer and plastics chemistry it may be employed as a protected carbonyl scaffold or as a platform enabling later deprotection to reveal reactive carbonyl or sulfur functionalities. In analytical chemistry or research contexts, it can be used as a derivatization/protecting reagent for carbonyl-containing compounds. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 444.2
    methanol 361.38
    isopropanol 332.26
    water 3.86
    ethyl acetate 653.16
    n-propanol 392.56
    acetone 688.44
    n-butanol 412.06
    acetonitrile 485.38
    DMF 456.32
    toluene 338.9
    isobutanol 265.19
    1,4-dioxane 953.98
    methyl acetate 551.6
    THF 1162.6
    2-butanone 588.85
    n-pentanol 257.79
    sec-butanol 332.6
    n-hexane 44.66
    ethylene glycol 132.83
    NMP 490.14
    cyclohexane 119.87
    DMSO 523.38
    n-butyl acetate 614.14
    n-octanol 241.85
    chloroform 1479.7
    n-propyl acetate 356.83
    acetic acid 548.76
    dichloromethane 949.6
    cyclohexanone 756.97
    propylene glycol 217.62
    isopropyl acetate 374.57
    DMAc 466.8
    2-ethoxyethanol 433.65
    isopentanol 302.0
    n-heptane 99.56
    ethyl formate 375.28
    1,2-dichloroethane 540.24
    n-hexanol 429.98
    2-methoxyethanol 614.26
    isobutyl acetate 225.17
    tetrachloromethane 331.19
    n-pentyl acetate 330.98
    transcutol 1452.91
    n-heptanol 272.2
    ethylbenzene 126.12
    MIBK 314.27
    2-propoxyethanol 651.54
    tert-butanol 358.14
    MTBE 350.74
    2-butoxyethanol 444.15
    propionic acid 413.79
    o-xylene 191.96
    formic acid 172.67
    diethyl ether 481.07
    m-xylene 217.96
    p-xylene 165.28
    chlorobenzene 458.69
    dimethyl carbonate 211.56
    n-octane 35.75
    formamide 251.9
    cyclopentanone 850.88
    2-pentanone 512.32
    anisole 343.01
    cyclopentyl methyl ether 532.73
    gamma-butyrolactone 810.71
    1-methoxy-2-propanol 519.41
    pyridine 783.37
    3-pentanone 395.75
    furfural 816.9
    n-dodecane 28.88
    diethylene glycol 465.44
    diisopropyl ether 174.31
    tert-amyl alcohol 318.67
    acetylacetone 569.49
    n-hexadecane 33.21
    acetophenone 304.65
    methyl propionate 433.07
    isopentyl acetate 414.32
    trichloroethylene 1178.23
    n-nonanol 217.51
    cyclohexanol 353.34
    benzyl alcohol 264.16
    2-ethylhexanol 300.36
    isooctanol 201.49
    dipropyl ether 414.55
    1,2-dichlorobenzene 389.19
    ethyl lactate 180.74
    propylene carbonate 512.89
    n-methylformamide 314.86
    2-pentanol 308.77
    n-pentane 74.97
    1-propoxy-2-propanol 572.27
    1-methoxy-2-propyl acetate 517.42
    2-(2-methoxypropoxy) propanol 354.52
    mesitylene 137.87
    ε-caprolactone 620.02
    p-cymene 158.73
    epichlorohydrin 769.64
    1,1,1-trichloroethane 687.42
    2-aminoethanol 234.89
    morpholine-4-carbaldehyde 665.49
    sulfolane 664.83
    2,2,4-trimethylpentane 40.75
    2-methyltetrahydrofuran 738.32
    n-hexyl acetate 368.7
    isooctane 35.64
    2-(2-butoxyethoxy)ethanol 543.49
    sec-butyl acetate 252.58
    tert-butyl acetate 394.95
    decalin 46.72
    glycerin 295.08
    diglyme 904.8
    acrylic acid 337.42
    isopropyl myristate 163.92
    n-butyric acid 600.6
    acetyl acetate 452.27
    di(2-ethylhexyl) phthalate 139.51
    ethyl propionate 303.11
    nitromethane 736.15
    1,2-diethoxyethane 611.9
    benzonitrile 381.49
    trioctyl phosphate 106.8
    1-bromopropane 362.87
    gamma-valerolactone 918.69
    n-decanol 162.93
    triethyl phosphate 161.39
    4-methyl-2-pentanol 185.63
    propionitrile 418.42
    vinylene carbonate 519.45
    1,1,2-trichlorotrifluoroethane 626.91
    DMS 257.79
    cumene 91.63
    2-octanol 168.22
    2-hexanone 331.51
    octyl acetate 212.34
    limonene 240.04
    1,2-dimethoxyethane 559.44
    ethyl orthosilicate 166.66
    tributyl phosphate 130.51
    diacetone alcohol 418.63
    N,N-dimethylaniline 186.08
    acrylonitrile 439.96
    aniline 427.01
    1,3-propanediol 350.2
    bromobenzene 470.42
    dibromomethane 653.76
    1,1,2,2-tetrachloroethane 896.2
    2-methyl-cyclohexyl acetate 258.5
    tetrabutyl urea 154.85
    diisobutyl methanol 178.14
    2-phenylethanol 353.81
    styrene 175.1
    dioctyl adipate 208.83
    dimethyl sulfate 257.4
    ethyl butyrate 431.5
    methyl lactate 230.3
    butyl lactate 252.67
    diethyl carbonate 272.74
    propanediol butyl ether 367.55
    triethyl orthoformate 317.71
    p-tert-butyltoluene 161.08
    methyl 4-tert-butylbenzoate 281.88
    morpholine 884.08
    tert-butylamine 241.41
    n-dodecanol 127.08
    dimethoxymethane 453.61
    ethylene carbonate 448.56
    cyrene 280.37
    2-ethoxyethyl acetate 458.11
    2-ethylhexyl acetate 353.06
    1,2,4-trichlorobenzene 475.65
    4-methylpyridine 590.12
    dibutyl ether 319.21
    2,6-dimethyl-4-heptanol 178.14
    DEF 425.32
    dimethyl isosorbide 512.98
    tetrachloroethylene 660.79
    eugenol 272.36
    triacetin 379.11
    span 80 350.01
    1,4-butanediol 157.6
    1,1-dichloroethane 639.24
    2-methyl-1-pentanol 213.78
    methyl formate 270.1
    2-methyl-1-butanol 282.32
    n-decane 52.12
    butyronitrile 440.25
    3,7-dimethyl-1-octanol 226.15
    1-chlorooctane 158.96
    1-chlorotetradecane 67.78
    n-nonane 51.04
    undecane 37.4
    tert-butylcyclohexane 41.26
    cyclooctane 52.35
    cyclopentanol 362.79
    tetrahydropyran 812.66
    tert-amyl methyl ether 273.93
    2,5,8-trioxanonane 612.12
    1-hexene 141.12
    2-isopropoxyethanol 326.32
    2,2,2-trifluoroethanol 255.24
    methyl butyrate 354.52

    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