1,4-Dithiin

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  • Identifiers

    CAS number
    290-79-9

    Molecular formula
    C4H4S2

    SMILES
    C1=CSC=CS1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 68.14%
    Garlic 53.14%
    Onion 43.79%
    Meaty 41.72%
    Roasted 39.57%
    Pungent 38.58%
    Alliaceous 34.71%
    Mushroom 31.38%
    Cooked 31.23%
    Savory 26.6%

     

    Flavor
    Alliaceous 33.1%
    Garlic 31.77%
    Roasted 28.16%
    Sulfur 25.98%
    Sulfurous 25.5%
    Shrimp 22.83%
    Cooked 21.91%
    Amine 21.9%
    Fishy 21.69%
    Onion 21.38%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    5.38 (weak acid)

    Molecular weight
    116.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    160°C

    Flash point

    • 56.58 ˚C est.

  • Synonyms

    • 1,4-Dithiin
    • 290-79-9
    • DTXSID70183192
    • RefChem:73348
    • DTXCID80105683
    • 1,4-dithiine
    • SCHEMBL431024
    • SCHEMBL6385113
    • 290-79-9

  • Applications

    1,4-Dithiin (CAS 290-79-9) is primarily used as a synthetic intermediate in organic chemistry, serving as a versatile building block for accessing sulfur-containing heterocycles. It is commonly evaluated as a precursor in routes to pharmaceuticals and agrochemicals. It also has potential as a starting material in the production of specialty polymers and related materials for coatings and organic electronics. In industrial manufacturing, it can function as a reactive intermediate in process chemistry. In research and development, it supports exploration of new dye precursors and other specialized functional materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.58
    methanol 6.1
    isopropanol 7.24
    water 0.08
    ethyl acetate 46.66
    n-propanol 10.24
    acetone 41.57
    n-butanol 11.16
    acetonitrile 26.94
    DMF 54.58
    toluene 56.15
    isobutanol 7.97
    1,4-dioxane 77.72
    methyl acetate 41.41
    THF 155.25
    2-butanone 47.93
    n-pentanol 11.2
    sec-butanol 10.61
    n-hexane 8.39
    ethylene glycol 3.13
    NMP 108.44
    cyclohexane 19.83
    DMSO 68.53
    n-butyl acetate 56.89
    n-octanol 16.07
    chloroform 166.88
    n-propyl acetate 41.36
    acetic acid 24.81
    dichloromethane 120.51
    cyclohexanone 83.12
    propylene glycol 4.93
    isopropyl acetate 32.81
    DMAc 63.84
    2-ethoxyethanol 23.69
    isopentanol 10.65
    n-heptane 20.3
    ethyl formate 24.59
    1,2-dichloroethane 75.73
    n-hexanol 18.99
    2-methoxyethanol 26.39
    isobutyl acetate 26.55
    tetrachloromethane 37.79
    n-pentyl acetate 41.36
    transcutol 124.93
    n-heptanol 15.78
    ethylbenzene 31.0
    MIBK 28.04
    2-propoxyethanol 34.13
    tert-butanol 12.26
    MTBE 23.22
    2-butoxyethanol 30.11
    propionic acid 21.75
    o-xylene 38.47
    formic acid 5.41
    diethyl ether 33.3
    m-xylene 35.61
    p-xylene 34.27
    chlorobenzene 69.69
    dimethyl carbonate 20.63
    n-octane 9.0
    formamide 13.26
    cyclopentanone 127.11
    2-pentanone 40.39
    anisole 57.09
    cyclopentyl methyl ether 77.58
    gamma-butyrolactone 129.82
    1-methoxy-2-propanol 25.44
    pyridine 104.84
    3-pentanone 41.91
    furfural 130.38
    n-dodecane 6.02
    diethylene glycol 19.98
    diisopropyl ether 18.1
    tert-amyl alcohol 14.81
    acetylacetone 60.68
    n-hexadecane 6.97
    acetophenone 60.52
    methyl propionate 37.59
    isopentyl acetate 45.05
    trichloroethylene 192.43
    n-nonanol 16.88
    cyclohexanol 20.62
    benzyl alcohol 29.98
    2-ethylhexanol 23.82
    isooctanol 14.87
    dipropyl ether 52.86
    1,2-dichlorobenzene 69.45
    ethyl lactate 18.08
    propylene carbonate 75.79
    n-methylformamide 20.38
    2-pentanol 10.86
    n-pentane 7.2
    1-propoxy-2-propanol 36.99
    1-methoxy-2-propyl acetate 54.44
    2-(2-methoxypropoxy) propanol 39.64
    mesitylene 26.6
    ε-caprolactone 80.05
    p-cymene 34.21
    epichlorohydrin 122.76
    1,1,1-trichloroethane 95.22
    2-aminoethanol 6.56
    morpholine-4-carbaldehyde 90.74
    sulfolane 151.41
    2,2,4-trimethylpentane 5.71
    2-methyltetrahydrofuran 100.44
    n-hexyl acetate 42.25
    isooctane 4.62
    2-(2-butoxyethoxy)ethanol 47.71
    sec-butyl acetate 31.23
    tert-butyl acetate 39.78
    decalin 13.79
    glycerin 9.41
    diglyme 108.43
    acrylic acid 24.31
    isopropyl myristate 26.77
    n-butyric acid 28.38
    acetyl acetate 43.2
    di(2-ethylhexyl) phthalate 23.54
    ethyl propionate 35.9
    nitromethane 55.18
    1,2-diethoxyethane 67.53
    benzonitrile 53.91
    trioctyl phosphate 15.71
    1-bromopropane 49.2
    gamma-valerolactone 115.69
    n-decanol 13.77
    triethyl phosphate 29.47
    4-methyl-2-pentanol 9.2
    propionitrile 24.61
    vinylene carbonate 67.66
    1,1,2-trichlorotrifluoroethane 81.76
    DMS 38.04
    cumene 21.89
    2-octanol 12.18
    2-hexanone 39.82
    octyl acetate 28.85
    limonene 48.85
    1,2-dimethoxyethane 56.96
    ethyl orthosilicate 29.96
    tributyl phosphate 19.66
    diacetone alcohol 35.22
    N,N-dimethylaniline 42.64
    acrylonitrile 32.99
    aniline 41.18
    1,3-propanediol 8.84
    bromobenzene 83.93
    dibromomethane 90.3
    1,1,2,2-tetrachloroethane 140.3
    2-methyl-cyclohexyl acetate 47.22
    tetrabutyl urea 29.68
    diisobutyl methanol 21.13
    2-phenylethanol 37.02
    styrene 39.78
    dioctyl adipate 38.77
    dimethyl sulfate 40.97
    ethyl butyrate 57.49
    methyl lactate 18.21
    butyl lactate 26.38
    diethyl carbonate 37.66
    propanediol butyl ether 21.14
    triethyl orthoformate 47.56
    p-tert-butyltoluene 31.74
    methyl 4-tert-butylbenzoate 53.84
    morpholine 71.29
    tert-butylamine 10.31
    n-dodecanol 12.15
    dimethoxymethane 38.73
    ethylene carbonate 48.25
    cyrene 50.32
    2-ethoxyethyl acetate 53.27
    2-ethylhexyl acetate 46.16
    1,2,4-trichlorobenzene 89.74
    4-methylpyridine 79.89
    dibutyl ether 44.87
    2,6-dimethyl-4-heptanol 21.13
    DEF 49.44
    dimethyl isosorbide 101.51
    tetrachloroethylene 96.61
    eugenol 44.46
    triacetin 55.45
    span 80 39.11
    1,4-butanediol 4.93
    1,1-dichloroethane 64.39
    2-methyl-1-pentanol 12.43
    methyl formate 19.86
    2-methyl-1-butanol 11.12
    n-decane 9.72
    butyronitrile 23.99
    3,7-dimethyl-1-octanol 19.75
    1-chlorooctane 25.83
    1-chlorotetradecane 12.61
    n-nonane 10.12
    undecane 7.32
    tert-butylcyclohexane 10.83
    cyclooctane 12.82
    cyclopentanol 26.33
    tetrahydropyran 74.06
    tert-amyl methyl ether 26.47
    2,5,8-trioxanonane 85.17
    1-hexene 19.0
    2-isopropoxyethanol 21.89
    2,2,2-trifluoroethanol 15.25
    methyl butyrate 44.0

    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