1,3-Dithiolane

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  • Identifiers

    CAS number
    4829-04-3

    Molecular formula
    C3H6S2

    SMILES
    C1CSCS1

  • Odor profile

    Fragrance
    Sulfurous 81.06%
    Meaty 53.38%
    Alliaceous 48.66%
    Garlic 48.5%
    Onion 47.88%
    Mushroom 45.17%
    Sweet 44.27%
    Roasted 42.51%
    Vegetable 33.4%
    Cooked 32.11%

     

    Flavor
    Sulfurous 52.72%
    Alliaceous 49.55%
    Roasted 45.51%
    Garlic 42.73%
    Onion 41.64%
    Fishy 36.01%
    Sulfur 32.81%
    Meaty 31.4%
    Savory 30.03%
    Mushroom 29.97%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    3.93 (weak acid)

    Molecular weight
    106.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    194°C

    Flash point

    • 51.07 ˚C est.

  • Synonyms

    • 1,3-DITHIOLANE
    • 4829-04-3
    • 1,3-Dithiacyclopentane
    • Dithiolane
    • 341G58G6YL
    • NSC 193357
    • NSC-193357
    • UNII-341G58G6YL
    • CHEBI:38079
    • DTXSID90197473
    • 1,3dithiacyclopentane
    • 1,3-Dithiolane, 97%
    • SCHEMBL28510
    • C3H6S2
    • CHEBI:38335
    • DTXCID00119964
    • MFCD00041425
    • NSC193357
    • AKOS025293915
    • Q27117371

  • Applications

    1,3-Dithiolane (CAS 4829-04-3) is primarily used in organic synthesis as a carbonyl-protecting group (thioacetal) for aldehydes and ketones, enabling selective multi-step sequences and later deprotection to reveal the carbonyl. It also serves as a versatile synthetic intermediate and building block in pharmaceutical and fine-chemical manufacturing, providing a masked carbonyl that can be transformed into various sulfur-containing motifs. In polymer and materials chemistry, it can be used as a precursor to sulfur-containing linkages, integrating thioacetal functionality into polymers or resins. Its two sulfur atoms offer potential as a chelating fragment or as a starting point for sulfur-containing ligands in coordination chemistry and catalysis. In research and development settings, 1,3-dithiolane may be evaluated as a masked carbonyl strategy to improve route flexibility, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 313.83
    methanol 284.62
    isopropanol 233.21
    water 3.4
    ethyl acetate 250.39
    n-propanol 263.1
    acetone 488.12
    n-butanol 242.67
    acetonitrile 233.24
    DMF 376.06
    toluene 215.87
    isobutanol 188.71
    1,4-dioxane 485.3
    methyl acetate 233.13
    THF 859.75
    2-butanone 345.51
    n-pentanol 167.85
    sec-butanol 210.41
    n-hexane 69.16
    ethylene glycol 130.66
    NMP 445.52
    cyclohexane 174.44
    DMSO 490.24
    n-butyl acetate 286.45
    n-octanol 163.54
    chloroform 734.27
    n-propyl acetate 178.54
    acetic acid 416.02
    dichloromethane 502.4
    cyclohexanone 530.62
    propylene glycol 160.11
    isopropyl acetate 167.23
    DMAc 289.21
    2-ethoxyethanol 247.65
    isopentanol 176.43
    n-heptane 157.19
    ethyl formate 159.67
    1,2-dichloroethane 313.09
    n-hexanol 271.1
    2-methoxyethanol 373.87
    isobutyl acetate 135.46
    tetrachloromethane 174.34
    n-pentyl acetate 181.78
    transcutol 698.82
    n-heptanol 171.01
    ethylbenzene 94.5
    MIBK 175.66
    2-propoxyethanol 393.32
    tert-butanol 233.32
    MTBE 199.26
    2-butoxyethanol 276.64
    propionic acid 254.86
    o-xylene 134.17
    formic acid 126.05
    diethyl ether 289.22
    m-xylene 149.38
    p-xylene 115.13
    chlorobenzene 246.91
    dimethyl carbonate 114.12
    n-octane 47.98
    formamide 156.47
    cyclopentanone 646.43
    2-pentanone 300.0
    anisole 181.01
    cyclopentyl methyl ether 428.9
    gamma-butyrolactone 553.35
    1-methoxy-2-propanol 314.6
    pyridine 469.99
    3-pentanone 251.84
    furfural 447.82
    n-dodecane 32.53
    diethylene glycol 297.48
    diisopropyl ether 112.07
    tert-amyl alcohol 182.58
    acetylacetone 289.45
    n-hexadecane 36.57
    acetophenone 175.26
    methyl propionate 217.61
    isopentyl acetate 208.78
    trichloroethylene 563.89
    n-nonanol 145.23
    cyclohexanol 294.26
    benzyl alcohol 155.64
    2-ethylhexanol 196.62
    isooctanol 128.33
    dipropyl ether 332.81
    1,2-dichlorobenzene 209.13
    ethyl lactate 112.23
    propylene carbonate 289.59
    n-methylformamide 203.21
    2-pentanol 187.51
    n-pentane 99.28
    1-propoxy-2-propanol 367.38
    1-methoxy-2-propyl acetate 256.32
    2-(2-methoxypropoxy) propanol 194.79
    mesitylene 101.2
    ε-caprolactone 368.8
    p-cymene 113.91
    epichlorohydrin 468.91
    1,1,1-trichloroethane 340.41
    2-aminoethanol 191.94
    morpholine-4-carbaldehyde 407.0
    sulfolane 542.57
    2,2,4-trimethylpentane 38.05
    2-methyltetrahydrofuran 496.28
    n-hexyl acetate 218.44
    isooctane 34.71
    2-(2-butoxyethoxy)ethanol 301.39
    sec-butyl acetate 126.41
    tert-butyl acetate 179.7
    decalin 50.48
    glycerin 216.27
    diglyme 512.2
    acrylic acid 254.36
    isopropyl myristate 107.73
    n-butyric acid 303.98
    acetyl acetate 188.67
    di(2-ethylhexyl) phthalate 90.81
    ethyl propionate 154.88
    nitromethane 374.73
    1,2-diethoxyethane 303.19
    benzonitrile 194.76
    trioctyl phosphate 80.65
    1-bromopropane 251.78
    gamma-valerolactone 578.57
    n-decanol 110.64
    triethyl phosphate 94.06
    4-methyl-2-pentanol 107.84
    propionitrile 212.05
    vinylene carbonate 246.95
    1,1,2-trichlorotrifluoroethane 399.5
    DMS 130.46
    cumene 69.03
    2-octanol 114.84
    2-hexanone 208.72
    octyl acetate 136.36
    limonene 188.8
    1,2-dimethoxyethane 317.86
    ethyl orthosilicate 99.76
    tributyl phosphate 89.16
    diacetone alcohol 218.13
    N,N-dimethylaniline 130.85
    acrylonitrile 235.49
    aniline 245.09
    1,3-propanediol 224.29
    bromobenzene 254.21
    dibromomethane 403.22
    1,1,2,2-tetrachloroethane 468.39
    2-methyl-cyclohexyl acetate 165.99
    tetrabutyl urea 122.47
    diisobutyl methanol 125.1
    2-phenylethanol 185.2
    styrene 122.74
    dioctyl adipate 140.37
    dimethyl sulfate 152.7
    ethyl butyrate 215.64
    methyl lactate 145.0
    butyl lactate 155.45
    diethyl carbonate 130.51
    propanediol butyl ether 241.07
    triethyl orthoformate 168.22
    p-tert-butyltoluene 114.66
    methyl 4-tert-butylbenzoate 175.6
    morpholine 514.66
    tert-butylamine 174.9
    n-dodecanol 92.66
    dimethoxymethane 276.61
    ethylene carbonate 215.02
    cyrene 192.73
    2-ethoxyethyl acetate 210.8
    2-ethylhexyl acetate 186.33
    1,2,4-trichlorobenzene 250.48
    4-methylpyridine 326.48
    dibutyl ether 205.31
    2,6-dimethyl-4-heptanol 125.1
    DEF 254.43
    dimethyl isosorbide 300.13
    tetrachloroethylene 356.54
    eugenol 169.92
    triacetin 206.88
    span 80 237.29
    1,4-butanediol 106.44
    1,1-dichloroethane 326.46
    2-methyl-1-pentanol 125.08
    methyl formate 157.51
    2-methyl-1-butanol 171.66
    n-decane 54.49
    butyronitrile 212.5
    3,7-dimethyl-1-octanol 135.29
    1-chlorooctane 124.52
    1-chlorotetradecane 59.76
    n-nonane 58.66
    undecane 39.96
    tert-butylcyclohexane 44.03
    cyclooctane 74.31
    cyclopentanol 339.23
    tetrahydropyran 542.7
    tert-amyl methyl ether 169.58
    2,5,8-trioxanonane 353.91
    1-hexene 143.31
    2-isopropoxyethanol 188.28
    2,2,2-trifluoroethanol 161.49
    methyl butyrate 183.89

    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