1,4-Dithiane

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  • Identifiers

    CAS number
    505-29-3

    Molecular formula
    C4H8S2

    SMILES
    C1CSCCS1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 86.82%
    Meaty 55.56%
    Garlic 55.56%
    Alliaceous 54.13%
    Onion 52.97%
    Vegetable 44.1%
    Mushroom 43.02%
    Roasted 33.65%
    Savory 33.52%
    Cooked 31.75%

     

    Flavor
    Sulfurous 59.66%
    Garlic 54.15%
    Onion 53.81%
    Alliaceous 50.94%
    Fishy 41.01%
    Roasted 34.53%
    Solvent 33.32%
    Sulfur 33.21%
    Ammoniacal 31.68%
    Savory 29.44%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    5.39 (weak acid)

    Molecular weight
    120.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 112.3 °C
    • 112 - 113 °C

    Boiling point

    • 115.6 °C at 60 mm Hg
    • 199.00 to 200.00 °C. @ 760.00 mm Hg

    Flash point

    • 66.36 ˚C est.

    Solubility expt.

    • Soluble in ethanol, ether, carbon tetrachloride, acetic acid and carbon disulfide.
    • In water, 3,000 mg/L at 25 °C
    • 3 mg/mL at 25 °C
    • slightly soluble in hot water;soluble in hot alcohol, oil

  • Synonyms

    • 1,4-DITHIANE
    • 505-29-3
    • p-Dithiane
    • 1,4-Dithiacyclohexane
    • Diethylene disulfide
    • p-Dithane
    • p-Dithiin, tetrahydro-
    • para-Dithiane
    • 1,4-Dithiin, tetrahydro-
    • 1,4-dithian
    • [1,4]dithiane
    • CCRIS 3240
    • tetrahydro-1,4-dithiin
    • HSDB 7426
    • EINECS 208-007-2
    • NSC 24178
    • CHEBI:540
    • p-Dithiane, 8CI
    • Tetrahydro-P-dithIIn
    • DTXSID3024077
    • UNII-3274B1T5A0
    • NSC-24178
    • 3274B1T5A0
    • DTXCID304077
    • 1,4-DITHIANE [FHFI]
    • 1,4-DITHIANE [HSDB]
    • FEMA NO. 3831
    • FEMA 3831
    • (1,4)dithiane
    • pDithane
    • pDithiane
    • Diethylene disulphide
    • pDithiin, tetrahydro
    • MFCD00006658
    • 1,4Dithiacyclohexane
    • 1,4Dithiin, tetrahydro
    • 1,4-Dithiane, 97%
    • C01871
    • SCHEMBL20607
    • 1,4-Dithiane, >=97%
    • CHEMBL3183037
    • NSC24178
    • Tox21_200405
    • AKOS015897451
    • NCGC00248594-01
    • NCGC00257959-01
    • CAS-505-29-3
    • LS-13003
    • DB-000112
    • NS00022251
    • F87346
    • A828152
    • Q27105310
    • 208-007-2

  • Applications

    1,4-Dithiane (CAS 505-29-3) is a versatile organosulfur heterocycle that serves primarily as a building block and intermediate in organic synthesis. It is used as a precursor to sulfur-containing motifs and as a starting material for transformations that give sulfur-functionalized intermediates or derivatives. It is also employed in polymer and materials chemistry as a route to sulfur-containing monomers and crosslinkers for specialty polymers and coatings. In research and development, 1,4-Dithiane may be evaluated as a ligand in coordination chemistry and as a substrate for preparing sulfur-rich compounds for electronics and sensing applications. Its use is typically governed by formulation goals and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 38.35
    methanol 32.98
    isopropanol 29.31
    water 0.28
    ethyl acetate 144.36
    n-propanol 44.36
    acetone 128.97
    n-butanol 44.63
    acetonitrile 89.14
    DMF 110.05
    toluene 103.54
    isobutanol 31.46
    1,4-dioxane 231.95
    methyl acetate 118.63
    THF 398.69
    2-butanone 133.6
    n-pentanol 32.2
    sec-butanol 37.57
    n-hexane 20.52
    ethylene glycol 13.24
    NMP 212.04
    cyclohexane 70.16
    DMSO 178.51
    n-butyl acetate 163.77
    n-octanol 42.94
    chloroform 517.68
    n-propyl acetate 95.44
    acetic acid 111.09
    dichloromethane 371.59
    cyclohexanone 258.15
    propylene glycol 19.33
    isopropyl acetate 80.75
    DMAc 109.46
    2-ethoxyethanol 63.91
    isopentanol 32.76
    n-heptane 57.04
    ethyl formate 84.87
    1,2-dichloroethane 210.6
    n-hexanol 62.72
    2-methoxyethanol 89.13
    isobutyl acetate 57.49
    tetrachloromethane 111.53
    n-pentyl acetate 95.2
    transcutol 293.58
    n-heptanol 44.94
    ethylbenzene 46.99
    MIBK 57.0
    2-propoxyethanol 102.5
    tert-butanol 39.92
    MTBE 54.71
    2-butoxyethanol 82.97
    propionic acid 86.35
    o-xylene 65.42
    formic acid 22.85
    diethyl ether 93.25
    m-xylene 57.62
    p-xylene 57.03
    chlorobenzene 166.92
    dimethyl carbonate 47.62
    n-octane 19.92
    formamide 41.88
    cyclopentanone 346.76
    2-pentanone 106.07
    anisole 90.93
    cyclopentyl methyl ether 179.48
    gamma-butyrolactone 375.32
    1-methoxy-2-propanol 73.45
    pyridine 271.24
    3-pentanone 107.44
    furfural 336.68
    n-dodecane 11.64
    diethylene glycol 66.26
    diisopropyl ether 35.56
    tert-amyl alcohol 41.74
    acetylacetone 142.19
    n-hexadecane 13.56
    acetophenone 98.11
    methyl propionate 103.8
    isopentyl acetate 109.36
    trichloroethylene 489.55
    n-nonanol 42.55
    cyclohexanol 72.39
    benzyl alcohol 64.33
    2-ethylhexanol 63.78
    isooctanol 36.35
    dipropyl ether 133.2
    1,2-dichlorobenzene 157.8
    ethyl lactate 44.98
    propylene carbonate 210.12
    n-methylformamide 62.79
    2-pentanol 35.45
    n-pentane 22.18
    1-propoxy-2-propanol 109.29
    1-methoxy-2-propyl acetate 129.49
    2-(2-methoxypropoxy) propanol 72.27
    mesitylene 39.36
    ε-caprolactone 230.2
    p-cymene 63.99
    epichlorohydrin 285.3
    1,1,1-trichloroethane 253.16
    2-aminoethanol 26.68
    morpholine-4-carbaldehyde 190.82
    sulfolane 373.85
    2,2,4-trimethylpentane 10.75
    2-methyltetrahydrofuran 247.0
    n-hexyl acetate 97.64
    isooctane 7.99
    2-(2-butoxyethoxy)ethanol 106.78
    sec-butyl acetate 62.35
    tert-butyl acetate 82.34
    decalin 23.82
    glycerin 35.36
    diglyme 233.57
    acrylic acid 90.57
    isopropyl myristate 51.0
    n-butyric acid 123.24
    acetyl acetate 121.26
    di(2-ethylhexyl) phthalate 43.47
    ethyl propionate 83.03
    nitromethane 179.75
    1,2-diethoxyethane 154.17
    benzonitrile 117.43
    trioctyl phosphate 35.77
    1-bromopropane 132.02
    gamma-valerolactone 309.1
    n-decanol 33.31
    triethyl phosphate 64.8
    4-methyl-2-pentanol 20.99
    propionitrile 86.85
    vinylene carbonate 192.46
    1,1,2-trichlorotrifluoroethane 221.22
    DMS 79.01
    cumene 31.72
    2-octanol 32.06
    2-hexanone 86.76
    octyl acetate 63.08
    limonene 101.02
    1,2-dimethoxyethane 128.68
    ethyl orthosilicate 63.33
    tributyl phosphate 45.14
    diacetone alcohol 77.87
    N,N-dimethylaniline 58.58
    acrylonitrile 110.18
    aniline 107.26
    1,3-propanediol 36.7
    bromobenzene 183.94
    dibromomethane 274.42
    1,1,2,2-tetrachloroethane 376.37
    2-methyl-cyclohexyl acetate 95.71
    tetrabutyl urea 57.72
    diisobutyl methanol 46.62
    2-phenylethanol 84.1
    styrene 66.55
    dioctyl adipate 74.53
    dimethyl sulfate 77.65
    ethyl butyrate 145.83
    methyl lactate 49.4
    butyl lactate 70.87
    diethyl carbonate 88.73
    propanediol butyl ether 59.09
    triethyl orthoformate 108.91
    p-tert-butyltoluene 59.25
    methyl 4-tert-butylbenzoate 95.64
    morpholine 208.77
    tert-butylamine 30.49
    n-dodecanol 28.1
    dimethoxymethane 94.63
    ethylene carbonate 150.72
    cyrene 89.05
    2-ethoxyethyl acetate 120.67
    2-ethylhexyl acetate 104.57
    1,2,4-trichlorobenzene 190.39
    4-methylpyridine 181.06
    dibutyl ether 98.69
    2,6-dimethyl-4-heptanol 46.62
    DEF 119.63
    dimethyl isosorbide 172.46
    tetrachloroethylene 279.85
    eugenol 80.09
    triacetin 119.15
    span 80 91.05
    1,4-butanediol 15.5
    1,1-dichloroethane 184.18
    2-methyl-1-pentanol 28.8
    methyl formate 60.95
    2-methyl-1-butanol 35.01
    n-decane 21.52
    butyronitrile 82.08
    3,7-dimethyl-1-octanol 44.41
    1-chlorooctane 57.36
    1-chlorotetradecane 24.72
    n-nonane 22.9
    undecane 15.09
    tert-butylcyclohexane 17.38
    cyclooctane 32.28
    cyclopentanol 89.93
    tetrahydropyran 232.43
    tert-amyl methyl ether 56.38
    2,5,8-trioxanonane 157.15
    1-hexene 44.69
    2-isopropoxyethanol 49.9
    2,2,2-trifluoroethanol 57.62
    methyl butyrate 103.17

    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