3-Vinyl-1,2-dithiacyclohex-4-ene

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  • Identifiers

    CAS number
    62488-52-2

    Molecular formula
    C6H8S2

    SMILES
    C=CC1C=CCSS1

  • Odor profile

    Sulfurous 59.76%
    Onion 53.76%
    Garlic 52.87%
    Roasted 45.47%
    Alliaceous 44.27%
    Meaty 42.42%
    Pungent 37.72%
    Cooked 35.37%
    Savory 32.57%
    Radish 28.02%

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  • Properties

    XLogP3-AA
    2.0

    Molecular weight
    144.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    203°C

    Flash point est.
    71.88 ˚C

  • Synonyms

    • 3-Vinyl-1,2-dithiacyclohex-4-ene
    • 62488-52-2
    • 3-vinyl-1,2-dithi-4-ene
    • 3-Ethenyl-1,2-dithi-4-ene
    • 1,2-Dithi-4-ene, 3-ethenyl
    • DTXSID50335470
    • 3-Vinyl-3,6-dihydro-1,2-dithiine
    • 3-ethenyl-3,6-dihydrodithiine
    • SCHEMBL2928659
    • DTXCID50286559
    • 3-vinyl-1,2-dithia-4-cyclohexene
    • 3-Vinyl-3,6-dihydro-1,2-dithiine #

  • Applications

    3-Vinyl-1,2-dithiacyclohex-4-ene (CAS 62488-52-2) is a sulfur-rich heterocycle bearing a reactive vinyl handle, explored as a monomer/comonomer in radical polymerization and thiol–ene photochemistry to access sulfur-containing materials with high refractive index, improved gas barrier properties, and metal-adhesive surfaces for UV-cured coatings; its soft dithiacycle framework serves as a precursor/ligand scaffold for binding soft metal ions (e.g., Pd, Pt, Ag, Hg) in catalysis, extraction, and sensing; selective oxidation to sulfoxides/sulfones enables tuning of polarity, solubility, and optoelectronic behavior in materials; it is also employed as a model substrate for studying radical additions, oxidations, and cyclizations, and as a functional anchor for polymer surface modification to enhance metal affinity or provide sites for further derivatization.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 247.94
    methanol 197.42
    isopropanol 226.79
    water 0.33
    ethyl acetate 714.95
    n-propanol 240.72
    acetone 1330.08
    n-butanol 248.87
    acetonitrile 559.14
    DMF 1281.13
    toluene 924.14
    isobutanol 191.07
    1,4-dioxane 1724.88
    methyl acetate 709.63
    THF 2174.67
    2-butanone 936.01
    n-pentanol 195.49
    sec-butanol 213.49
    n-hexane 72.39
    ethylene glycol 64.35
    NMP 1321.64
    cyclohexane 256.71
    DMSO 1643.65
    n-butyl acetate 693.43
    n-octanol 198.37
    chloroform 1654.77
    n-propyl acetate 498.12
    acetic acid 334.69
    dichloromethane 1425.76
    cyclohexanone 1771.56
    propylene glycol 95.03
    isopropyl acetate 482.51
    DMAc 804.71
    2-ethoxyethanol 373.38
    isopentanol 215.55
    n-heptane 129.93
    ethyl formate 430.7
    1,2-dichloroethane 1008.2
    n-hexanol 322.41
    2-methoxyethanol 544.42
    isobutyl acetate 347.99
    tetrachloromethane 380.45
    n-pentyl acetate 401.61
    transcutol 1453.87
    n-heptanol 174.19
    ethylbenzene 285.63
    MIBK 489.92
    2-propoxyethanol 589.1
    tert-butanol 309.56
    MTBE 448.22
    2-butoxyethanol 326.07
    propionic acid 310.3
    o-xylene 412.55
    formic acid 64.8
    diethyl ether 598.87
    m-xylene 488.4
    p-xylene 327.18
    chlorobenzene 957.7
    dimethyl carbonate 341.74
    n-octane 53.56
    formamide 136.45
    cyclopentanone 1913.31
    2-pentanone 763.66
    anisole 597.75
    cyclopentyl methyl ether 949.31
    gamma-butyrolactone 1582.04
    1-methoxy-2-propanol 482.41
    pyridine 1493.16
    3-pentanone 672.36
    furfural 1623.9
    n-dodecane 43.29
    diethylene glycol 388.6
    diisopropyl ether 250.14
    tert-amyl alcohol 245.7
    acetylacetone 1086.83
    n-hexadecane 51.94
    acetophenone 563.97
    methyl propionate 588.92
    isopentyl acetate 552.31
    trichloroethylene 1907.21
    n-nonanol 184.09
    cyclohexanol 413.27
    benzyl alcohol 358.8
    2-ethylhexanol 260.29
    isooctanol 152.9
    dipropyl ether 486.79
    1,2-dichlorobenzene 758.86
    ethyl lactate 204.64
    propylene carbonate 803.51
    n-methylformamide 455.1
    2-pentanol 206.37
    n-pentane 83.46
    1-propoxy-2-propanol 490.82
    1-methoxy-2-propyl acetate 674.57
    2-(2-methoxypropoxy) propanol 365.45
    mesitylene 346.14
    ε-caprolactone 1070.79
    p-cymene 244.38
    epichlorohydrin 1588.16
    1,1,1-trichloroethane 1204.54
    2-aminoethanol 114.14
    morpholine-4-carbaldehyde 1499.53
    sulfolane 1903.59
    2,2,4-trimethylpentane 54.2
    2-methyltetrahydrofuran 1263.45
    n-hexyl acetate 492.5
    isooctane 57.27
    2-(2-butoxyethoxy)ethanol 481.47
    sec-butyl acetate 352.51
    tert-butyl acetate 568.69
    decalin 110.94
    glycerin 156.65
    diglyme 1004.79
    acrylic acid 288.22
    isopropyl myristate 235.19
    n-butyric acid 450.38
    acetyl acetate 540.2
    di(2-ethylhexyl) phthalate 194.83
    ethyl propionate 407.8
    nitromethane 970.06
    1,2-diethoxyethane 730.77
    benzonitrile 674.98
    trioctyl phosphate 143.6
    1-bromopropane 627.62
    gamma-valerolactone 2103.63
    n-decanol 151.51
    triethyl phosphate 233.48
    4-methyl-2-pentanol 147.05
    propionitrile 423.86
    vinylene carbonate 855.75
    1,1,2-trichlorotrifluoroethane 780.84
    DMS 465.07
    cumene 183.53
    2-octanol 138.98
    2-hexanone 542.78
    octyl acetate 273.56
    limonene 359.9
    1,2-dimethoxyethane 838.07
    ethyl orthosilicate 221.6
    tributyl phosphate 180.32
    diacetone alcohol 502.31
    N,N-dimethylaniline 361.82
    acrylonitrile 557.44
    aniline 556.95
    1,3-propanediol 208.98
    bromobenzene 1157.35
    dibromomethane 1053.51
    1,1,2,2-tetrachloroethane 1316.63
    2-methyl-cyclohexyl acetate 382.91
    tetrabutyl urea 258.81
    diisobutyl methanol 197.34
    2-phenylethanol 425.41
    styrene 410.15
    dioctyl adipate 304.65
    dimethyl sulfate 596.08
    ethyl butyrate 501.2
    methyl lactate 271.5
    butyl lactate 262.11
    diethyl carbonate 310.02
    propanediol butyl ether 316.03
    triethyl orthoformate 340.69
    p-tert-butyltoluene 245.26
    methyl 4-tert-butylbenzoate 403.63
    morpholine 1339.71
    tert-butylamine 184.91
    n-dodecanol 127.4
    dimethoxymethane 863.26
    ethylene carbonate 694.64
    cyrene 430.62
    2-ethoxyethyl acetate 567.95
    2-ethylhexyl acetate 486.82
    1,2,4-trichlorobenzene 815.98
    4-methylpyridine 1302.46
    dibutyl ether 373.71
    2,6-dimethyl-4-heptanol 197.34
    DEF 739.69
    dimethyl isosorbide 773.76
    tetrachloroethylene 820.62
    eugenol 366.67
    triacetin 501.96
    span 80 351.16
    1,4-butanediol 110.91
    1,1-dichloroethane 1018.35
    2-methyl-1-pentanol 171.37
    methyl formate 465.69
    2-methyl-1-butanol 193.2
    n-decane 67.06
    butyronitrile 470.96
    3,7-dimethyl-1-octanol 214.68
    1-chlorooctane 227.82
    1-chlorotetradecane 110.93
    n-nonane 68.65
    undecane 52.18
    tert-butylcyclohexane 92.26
    cyclooctane 112.63
    cyclopentanol 426.77
    tetrahydropyran 1422.12
    tert-amyl methyl ether 350.67
    2,5,8-trioxanonane 697.05
    1-hexene 201.13
    2-isopropoxyethanol 313.99
    2,2,2-trifluoroethanol 157.6
    methyl butyrate 519.21

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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

Botanical

Name CAS Botanical Proportion
Garlic (China) Allium sativum L., fam. Liliaceae 16.29%