3-Methyl-1,2-dithiolane

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  • Identifiers

    CAS number
    55487-20-2

    Molecular formula
    C4H8S2

    SMILES
    CC1CCSS1

  • Odor profile

    Fragrance
    Sulfurous 83.52%
    Onion 57.3%
    Alliaceous 51.05%
    Garlic 50.3%
    Meaty 47.18%
    Savory 34.46%
    Roasted 31.93%
    Cooked 30.74%
    Vegetable 28.54%
    Beefy 24.16%

     

    Flavor
    Sulfurous 64.72%
    Onion 45.44%
    Alliaceous 42.73%
    Garlic 36.64%
    Meaty 35.81%
    Roasted 35.75%
    Sulfur 32.55%
    Vegetable 31.32%
    Savory 30.63%
    Fishy 29.74%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    4.62 (weak acid)

    Molecular weight
    120.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    173°C

    Flash point

    • 52.79 ˚C est.

  • Synonyms

    • 3-Methyl-1,2-dithiolane
    • 55487-20-2
    • DTXSID30335493
    • SCHEMBL3031877
    • SCHEMBL10439902
    • DTXCID80286582

  • Applications

    3-Methyl-1,2-dithiolane (CAS 55487-20-2) is commonly used as an intermediate and building block in organic synthesis, particularly for the generation of sulfur-containing compounds. It may serve as a precursor or key reagent in pharmaceutical and specialty chemical manufacture, and is frequently explored in research and development for new synthetic methodologies. The compound can also function as a modular unit in materials science and polymer chemistry where sulfur-containing motifs are advantageous. Depending on local regulations and formulation constraints, it may have applications in niche areas such as agrochemical manufacturing or other industrial chemical processes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 256.45
    methanol 204.38
    isopropanol 200.39
    water 1.42
    ethyl acetate 716.99
    n-propanol 241.97
    acetone 726.86
    n-butanol 247.54
    acetonitrile 532.29
    DMF 491.42
    toluene 464.56
    isobutanol 167.98
    1,4-dioxane 1073.77
    methyl acetate 650.7
    THF 1081.56
    2-butanone 647.35
    n-pentanol 164.58
    sec-butanol 214.9
    n-hexane 28.13
    ethylene glycol 84.4
    NMP 567.15
    cyclohexane 101.62
    DMSO 498.66
    n-butyl acetate 633.74
    n-octanol 188.87
    chloroform 1690.64
    n-propyl acetate 370.86
    acetic acid 406.12
    dichloromethane 1151.74
    cyclohexanone 850.68
    propylene glycol 135.77
    isopropyl acetate 422.12
    DMAc 527.81
    2-ethoxyethanol 347.5
    isopentanol 204.67
    n-heptane 66.83
    ethyl formate 372.19
    1,2-dichloroethane 651.26
    n-hexanol 276.49
    2-methoxyethanol 478.13
    isobutyl acetate 242.22
    tetrachloromethane 339.49
    n-pentyl acetate 331.33
    transcutol 1516.59
    n-heptanol 186.28
    ethylbenzene 170.12
    MIBK 317.13
    2-propoxyethanol 520.9
    tert-butanol 261.94
    MTBE 347.75
    2-butoxyethanol 340.55
    propionic acid 336.08
    o-xylene 249.71
    formic acid 108.14
    diethyl ether 432.94
    m-xylene 278.61
    p-xylene 225.86
    chlorobenzene 617.12
    dimethyl carbonate 262.59
    n-octane 26.5
    formamide 190.7
    cyclopentanone 930.33
    2-pentanone 517.52
    anisole 480.91
    cyclopentyl methyl ether 507.04
    gamma-butyrolactone 922.71
    1-methoxy-2-propanol 416.04
    pyridine 972.11
    3-pentanone 444.14
    furfural 1038.19
    n-dodecane 24.01
    diethylene glycol 370.43
    diisopropyl ether 171.14
    tert-amyl alcohol 243.86
    acetylacetone 723.65
    n-hexadecane 28.51
    acetophenone 424.33
    methyl propionate 476.24
    isopentyl acetate 456.73
    trichloroethylene 1583.12
    n-nonanol 176.1
    cyclohexanol 277.89
    benzyl alcohol 291.7
    2-ethylhexanol 221.74
    isooctanol 152.86
    dipropyl ether 346.96
    1,2-dichlorobenzene 554.27
    ethyl lactate 179.73
    propylene carbonate 589.78
    n-methylformamide 288.76
    2-pentanol 197.22
    n-pentane 42.26
    1-propoxy-2-propanol 458.59
    1-methoxy-2-propyl acetate 613.54
    2-(2-methoxypropoxy) propanol 367.55
    mesitylene 179.67
    ε-caprolactone 721.96
    p-cymene 178.53
    epichlorohydrin 914.01
    1,1,1-trichloroethane 927.67
    2-aminoethanol 145.88
    morpholine-4-carbaldehyde 795.94
    sulfolane 775.11
    2,2,4-trimethylpentane 33.15
    2-methyltetrahydrofuran 715.01
    n-hexyl acetate 380.28
    isooctane 29.07
    2-(2-butoxyethoxy)ethanol 512.21
    sec-butyl acetate 282.84
    tert-butyl acetate 467.03
    decalin 47.12
    glycerin 199.89
    diglyme 970.86
    acrylic acid 297.03
    isopropyl myristate 184.95
    n-butyric acid 482.7
    acetyl acetate 601.85
    di(2-ethylhexyl) phthalate 157.18
    ethyl propionate 330.64
    nitromethane 835.83
    1,2-diethoxyethane 682.29
    benzonitrile 497.0
    trioctyl phosphate 108.99
    1-bromopropane 364.19
    gamma-valerolactone 1117.12
    n-decanol 134.3
    triethyl phosphate 186.57
    4-methyl-2-pentanol 138.84
    propionitrile 390.6
    vinylene carbonate 638.04
    1,1,2-trichlorotrifluoroethane 691.46
    DMS 360.03
    cumene 113.63
    2-octanol 126.87
    2-hexanone 336.88
    octyl acetate 222.54
    limonene 259.41
    1,2-dimethoxyethane 578.56
    ethyl orthosilicate 184.15
    tributyl phosphate 142.56
    diacetone alcohol 406.85
    N,N-dimethylaniline 238.36
    acrylonitrile 487.35
    aniline 457.99
    1,3-propanediol 226.99
    bromobenzene 689.13
    dibromomethane 733.43
    1,1,2,2-tetrachloroethane 1091.61
    2-methyl-cyclohexyl acetate 300.26
    tetrabutyl urea 168.53
    diisobutyl methanol 162.91
    2-phenylethanol 363.05
    styrene 245.9
    dioctyl adipate 249.21
    dimethyl sulfate 340.25
    ethyl butyrate 446.19
    methyl lactate 231.15
    butyl lactate 244.58
    diethyl carbonate 305.38
    propanediol butyl ether 310.59
    triethyl orthoformate 333.77
    p-tert-butyltoluene 185.74
    methyl 4-tert-butylbenzoate 339.68
    morpholine 880.5
    tert-butylamine 167.0
    n-dodecanol 105.64
    dimethoxymethane 451.59
    ethylene carbonate 531.95
    cyrene 319.68
    2-ethoxyethyl acetate 538.45
    2-ethylhexyl acetate 381.96
    1,2,4-trichlorobenzene 682.66
    4-methylpyridine 775.48
    dibutyl ether 283.85
    2,6-dimethyl-4-heptanol 162.91
    DEF 458.38
    dimethyl isosorbide 611.03
    tetrachloroethylene 731.04
    eugenol 319.53
    triacetin 484.25
    span 80 337.24
    1,4-butanediol 100.56
    1,1-dichloroethane 745.43
    2-methyl-1-pentanol 158.15
    methyl formate 266.06
    2-methyl-1-butanol 189.76
    n-decane 40.86
    butyronitrile 386.72
    3,7-dimethyl-1-octanol 202.5
    1-chlorooctane 147.9
    1-chlorotetradecane 67.28
    n-nonane 39.08
    undecane 29.78
    tert-butylcyclohexane 39.62
    cyclooctane 45.59
    cyclopentanol 271.89
    tetrahydropyran 777.5
    tert-amyl methyl ether 271.02
    2,5,8-trioxanonane 650.15
    1-hexene 105.85
    2-isopropoxyethanol 275.7
    2,2,2-trifluoroethanol 215.06
    methyl butyrate 386.24

    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