1,2-Dithiane

Overview IFRA Request a quote

  • Identifiers

    CAS number
    505-20-4

    Molecular formula
    C4H8S2

    SMILES
    C1CCSSC1

  • Odor profile

    Fragrance
    Sulfurous 87.01%
    Garlic 54.81%
    Meaty 53.77%
    Alliaceous 53.74%
    Onion 52.19%
    Vegetable 41.16%
    Mushroom 40.2%
    Savory 33.22%
    Roasted 31.95%
    Cooked 30.11%

     

    Flavor
    Sulfurous 55.67%
    Garlic 49.73%
    Onion 48.77%
    Alliaceous 46.29%
    Fishy 39.84%
    Ammoniacal 34.31%
    Solvent 32.84%
    Roasted 32.28%
    Sulfur 29.66%
    Egg 29.33%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    5.34 (weak acid)

    Molecular weight
    120.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    190°C

    Flash point

    • 56.84 ˚C est.

  • Synonyms

    • 1,2-Dithiane
    • Dithiane
    • o-Dithiane
    • 1,2-Dithiacyclohexane
    • Tetramethylene disulfide
    • 505-20-4
    • 1,2-dithian
    • C4KJF9QFR3
    • NSC-521078
    • [1,2]dithiane
    • NSC521078
    • UNII-C4KJF9QFR3
    • SCHEMBL20606
    • 51330-42-8
    • CHEBI:47844
    • DTXSID001026590
    • NSC 521078
    • Q1986981
    • InChI=1/C4H8S2/c1-2-4-6-5-3-1/h1-4H

  • Applications

    1,2-Dithiane is a versatile intermediate in organic synthesis, used as a building block to access sulfur-containing compounds. It is commonly employed as a precursor to thiol and thioether derivatives through ring opening and functionalization, enabling routes to sulfur-containing heterocycles and motifs. In coordination chemistry and catalysis, it can serve as a precursor to dithiane-based ligands for metal complexes. In polymer and materials science, the sulfur-rich dithiane fragment is used as a building block for specialty polymers and crosslinking strategies. It also appears as an intermediate in the synthesis of fine chemicals and pharmaceutical intermediates, where the dithiane scaffold supports downstream transformations under controlled conditions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27.32
    methanol 27.16
    isopropanol 22.23
    water 0.13
    ethyl acetate 178.6
    n-propanol 31.45
    acetone 182.2
    n-butanol 31.17
    acetonitrile 123.12
    DMF 180.81
    toluene 141.15
    isobutanol 22.52
    1,4-dioxane 289.69
    methyl acetate 167.47
    THF 402.46
    2-butanone 172.84
    n-pentanol 24.84
    sec-butanol 27.22
    n-hexane 9.94
    ethylene glycol 9.67
    NMP 287.55
    cyclohexane 41.17
    DMSO 231.61
    n-butyl acetate 168.43
    n-octanol 33.69
    chloroform 648.57
    n-propyl acetate 108.03
    acetic acid 96.25
    dichloromethane 463.61
    cyclohexanone 306.88
    propylene glycol 14.83
    isopropyl acetate 97.58
    DMAc 178.79
    2-ethoxyethanol 61.55
    isopentanol 26.28
    n-heptane 28.0
    ethyl formate 102.6
    1,2-dichloroethane 266.94
    n-hexanol 44.76
    2-methoxyethanol 90.03
    isobutyl acetate 66.28
    tetrachloromethane 112.28
    n-pentyl acetate 100.21
    transcutol 368.4
    n-heptanol 31.37
    ethylbenzene 55.34
    MIBK 67.86
    2-propoxyethanol 88.78
    tert-butanol 35.84
    MTBE 57.81
    2-butoxyethanol 69.14
    propionic acid 78.41
    o-xylene 85.03
    formic acid 18.55
    diethyl ether 86.36
    m-xylene 73.96
    p-xylene 71.85
    chlorobenzene 254.12
    dimethyl carbonate 63.68
    n-octane 10.68
    formamide 42.51
    cyclopentanone 423.79
    2-pentanone 125.53
    anisole 132.26
    cyclopentyl methyl ether 169.41
    gamma-butyrolactone 452.69
    1-methoxy-2-propanol 73.83
    pyridine 382.68
    3-pentanone 131.06
    furfural 481.88
    n-dodecane 8.08
    diethylene glycol 62.39
    diisopropyl ether 32.74
    tert-amyl alcohol 35.05
    acetylacetone 219.21
    n-hexadecane 9.61
    acetophenone 147.91
    methyl propionate 129.01
    isopentyl acetate 121.93
    trichloroethylene 703.39
    n-nonanol 34.48
    cyclohexanol 55.89
    benzyl alcohol 76.17
    2-ethylhexanol 48.04
    isooctanol 27.32
    dipropyl ether 107.72
    1,2-dichlorobenzene 237.06
    ethyl lactate 46.18
    propylene carbonate 247.05
    n-methylformamide 80.6
    2-pentanol 24.89
    n-pentane 9.97
    1-propoxy-2-propanol 92.95
    1-methoxy-2-propyl acetate 157.94
    2-(2-methoxypropoxy) propanol 85.59
    mesitylene 48.38
    ε-caprolactone 256.81
    p-cymene 62.86
    epichlorohydrin 360.7
    1,1,1-trichloroethane 353.03
    2-aminoethanol 19.87
    morpholine-4-carbaldehyde 281.38
    sulfolane 453.74
    2,2,4-trimethylpentane 7.04
    2-methyltetrahydrofuran 235.54
    n-hexyl acetate 106.43
    isooctane 5.21
    2-(2-butoxyethoxy)ethanol 111.25
    sec-butyl acetate 72.88
    tert-butyl acetate 108.86
    decalin 18.15
    glycerin 30.06
    diglyme 270.61
    acrylic acid 88.77
    isopropyl myristate 56.65
    n-butyric acid 113.42
    acetyl acetate 178.89
    di(2-ethylhexyl) phthalate 50.63
    ethyl propionate 95.72
    nitromethane 262.08
    1,2-diethoxyethane 186.99
    benzonitrile 179.06
    trioctyl phosphate 34.17
    1-bromopropane 125.92
    gamma-valerolactone 419.92
    n-decanol 27.04
    triethyl phosphate 72.37
    4-methyl-2-pentanol 17.1
    propionitrile 98.92
    vinylene carbonate 245.6
    1,1,2-trichlorotrifluoroethane 262.07
    DMS 111.53
    cumene 34.79
    2-octanol 22.49
    2-hexanone 97.32
    octyl acetate 66.12
    limonene 94.58
    1,2-dimethoxyethane 154.54
    ethyl orthosilicate 67.39
    tributyl phosphate 47.02
    diacetone alcohol 91.57
    N,N-dimethylaniline 73.47
    acrylonitrile 147.52
    aniline 122.71
    1,3-propanediol 29.22
    bromobenzene 301.53
    dibromomethane 306.56
    1,1,2,2-tetrachloroethane 487.46
    2-methyl-cyclohexyl acetate 101.59
    tetrabutyl urea 62.46
    diisobutyl methanol 39.68
    2-phenylethanol 89.85
    styrene 87.8
    dioctyl adipate 85.67
    dimethyl sulfate 121.51
    ethyl butyrate 145.7
    methyl lactate 56.59
    butyl lactate 68.72
    diethyl carbonate 98.4
    propanediol butyl ether 52.59
    triethyl orthoformate 106.05
    p-tert-butyltoluene 59.92
    methyl 4-tert-butylbenzoate 117.71
    morpholine 227.84
    tert-butylamine 24.53
    n-dodecanol 22.82
    dimethoxymethane 122.98
    ethylene carbonate 184.81
    cyrene 107.35
    2-ethoxyethyl acetate 157.99
    2-ethylhexyl acetate 114.45
    1,2,4-trichlorobenzene 289.15
    4-methylpyridine 272.13
    dibutyl ether 89.93
    2,6-dimethyl-4-heptanol 39.68
    DEF 147.88
    dimethyl isosorbide 216.86
    tetrachloroethylene 326.91
    eugenol 96.55
    triacetin 157.94
    span 80 87.9
    1,4-butanediol 13.13
    1,1-dichloroethane 235.0
    2-methyl-1-pentanol 25.09
    methyl formate 80.91
    2-methyl-1-butanol 26.48
    n-decane 13.87
    butyronitrile 85.33
    3,7-dimethyl-1-octanol 41.56
    1-chlorooctane 47.99
    1-chlorotetradecane 21.1
    n-nonane 13.77
    undecane 10.08
    tert-butylcyclohexane 12.67
    cyclooctane 18.59
    cyclopentanol 70.94
    tetrahydropyran 220.25
    tert-amyl methyl ether 55.24
    2,5,8-trioxanonane 194.92
    1-hexene 28.94
    2-isopropoxyethanol 48.82
    2,2,2-trifluoroethanol 54.25
    methyl butyrate 120.66

    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