3-Vinyl-4H-1,2-dithiin

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  • Identifiers

    CAS number
    62488-53-3

    Molecular formula
    C6H8S2

    SMILES
    C=CC1CC=CSS1

    Retention indicies (RI)

    • DB5: 1185.0

  • Odor profile

    Sulfurous 59.71%
    Onion 53.04%
    Garlic 52.61%
    Roasted 43.98%
    Alliaceous 43.61%
    Pungent 41.57%
    Meaty 39.33%
    Cooked 35.11%
    Radish 31.28%
    Savory 31.04%

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  • Properties

    XLogP3-AA
    2.1

    Molecular weight
    144.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    192°C

    Flash point est.
    72.73 ˚C

  • Synonyms

    • 3-Vinyl-4H-1,2-dithiin
    • 62488-53-3
    • 3-Vdtii
    • 3-ethenyl-3,4-dihydrodithiine
    • 3-Vinyl-3,4-dihydro-1,2-dithiine
    • 3-Vinyl-1,2-dithiacyclohex-5-ene
    • 3,4-dihydro-3-vinyl-1,2-dithiin
    • 3-Vinyl-(4H)-1,2-dithiine
    • 3-Ethenyl-3,4-dihydro-1,2-dithiin
    • 1,2-Dithiin, 3-ethenyl-3,4-dihydro-
    • 3-Vinyl-1,2-dithiin
    • 3-vinyl-1,2-dithi-5-ene
    • 3-Ethenyl-1,2-dithi-5-ene
    • 3-vinyl-[4H]-1,2-dithin
    • SCHEMBL1301059
    • 4H-1,2-Dithiin, 3-ethenyl
    • 1,2-Dithi-5-ene, 3-ethenyl
    • DTXSID40978072
    • 3-Vinyl-3,4-dihydro-1,2-dithiine #
    • DB-218202

  • Applications

    3-Vinyl-4H-1,2-dithiin (CAS 62488-53-3) is a sulfur-containing heterocycle used mainly in research as a reference/marker for Allium-derived vinyldithiins in food chemistry and metabolomics (GC–MS/LC–MS method development and calibration); a versatile building block via its reactive vinyl handle (thiol–ene, polymerization, cross-coupling) and the sulfur-rich 1,2-dithiin ring to assemble thioether scaffolds, sulfur-rich materials, and functionalized surfaces; a motif for coordination chemistry and metal–sulfur interface studies; a probe of photochemical/electrochemical behavior and charge transport of S-heterocycles in sensing; for biological screening (antimicrobial, antioxidant, antiplatelet potential) and mechanistic studies of redox signaling typical of natural organosulfur compounds; and as a stable reference for aroma/off-flavor and thermal transformation studies of Allium ingredients, making it suitable for R&D as a functional unit and synthetic intermediate.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 220.58
    methanol 170.5
    isopropanol 211.4
    water 0.29
    ethyl acetate 611.52
    n-propanol 218.26
    acetone 1123.66
    n-butanol 226.34
    acetonitrile 478.47
    DMF 1131.69
    toluene 800.58
    isobutanol 174.41
    1,4-dioxane 1496.29
    methyl acetate 607.93
    THF 1798.76
    2-butanone 839.64
    n-pentanol 179.56
    sec-butanol 198.99
    n-hexane 48.76
    ethylene glycol 56.63
    NMP 1113.14
    cyclohexane 176.22
    DMSO 1446.81
    n-butyl acetate 591.54
    n-octanol 174.33
    chloroform 1442.42
    n-propyl acetate 426.29
    acetic acid 277.62
    dichloromethane 1194.0
    cyclohexanone 1462.05
    propylene glycol 89.07
    isopropyl acetate 414.59
    DMAc 760.21
    2-ethoxyethanol 343.88
    isopentanol 198.25
    n-heptane 95.51
    ethyl formate 365.64
    1,2-dichloroethane 836.88
    n-hexanol 299.32
    2-methoxyethanol 475.93
    isobutyl acetate 305.09
    tetrachloromethane 323.53
    n-pentyl acetate 349.27
    transcutol 1367.88
    n-heptanol 157.5
    ethylbenzene 237.41
    MIBK 431.92
    2-propoxyethanol 530.16
    tert-butanol 285.45
    MTBE 393.84
    2-butoxyethanol 302.7
    propionic acid 264.51
    o-xylene 359.87
    formic acid 56.37
    diethyl ether 502.45
    m-xylene 423.81
    p-xylene 280.0
    chlorobenzene 833.43
    dimethyl carbonate 286.6
    n-octane 38.97
    formamide 121.52
    cyclopentanone 1590.83
    2-pentanone 669.03
    anisole 530.23
    cyclopentyl methyl ether 785.2
    gamma-butyrolactone 1284.82
    1-methoxy-2-propanol 436.13
    pyridine 1319.6
    3-pentanone 579.48
    furfural 1361.31
    n-dodecane 32.87
    diethylene glycol 353.17
    diisopropyl ether 209.38
    tert-amyl alcohol 232.96
    acetylacetone 920.79
    n-hexadecane 39.33
    acetophenone 498.4
    methyl propionate 490.02
    isopentyl acetate 484.55
    trichloroethylene 1662.78
    n-nonanol 162.93
    cyclohexanol 361.97
    benzyl alcohol 323.62
    2-ethylhexanol 229.55
    isooctanol 138.29
    dipropyl ether 396.53
    1,2-dichlorobenzene 651.59
    ethyl lactate 183.21
    propylene carbonate 657.46
    n-methylformamide 386.94
    2-pentanol 188.29
    n-pentane 58.42
    1-propoxy-2-propanol 450.75
    1-methoxy-2-propyl acetate 612.06
    2-(2-methoxypropoxy) propanol 354.05
    mesitylene 301.51
    ε-caprolactone 905.68
    p-cymene 211.9
    epichlorohydrin 1319.34
    1,1,1-trichloroethane 1039.46
    2-aminoethanol 102.67
    morpholine-4-carbaldehyde 1293.03
    sulfolane 1633.17
    2,2,4-trimethylpentane 42.97
    2-methyltetrahydrofuran 1074.72
    n-hexyl acetate 413.3
    isooctane 44.86
    2-(2-butoxyethoxy)ethanol 455.05
    sec-butyl acetate 307.22
    tert-butyl acetate 496.88
    decalin 85.0
    glycerin 146.38
    diglyme 914.36
    acrylic acid 240.59
    isopropyl myristate 204.14
    n-butyric acid 388.69
    acetyl acetate 452.53
    di(2-ethylhexyl) phthalate 176.06
    ethyl propionate 343.79
    nitromethane 821.31
    1,2-diethoxyethane 666.7
    benzonitrile 582.22
    trioctyl phosphate 126.37
    1-bromopropane 515.93
    gamma-valerolactone 1784.04
    n-decanol 132.02
    triethyl phosphate 204.5
    4-methyl-2-pentanol 135.57
    propionitrile 382.21
    vinylene carbonate 694.51
    1,1,2-trichlorotrifluoroethane 702.17
    DMS 410.38
    cumene 158.27
    2-octanol 125.44
    2-hexanone 462.28
    octyl acetate 238.64
    limonene 302.71
    1,2-dimethoxyethane 725.2
    ethyl orthosilicate 194.23
    tributyl phosphate 162.82
    diacetone alcohol 461.04
    N,N-dimethylaniline 322.75
    acrylonitrile 491.78
    aniline 504.98
    1,3-propanediol 190.79
    bromobenzene 996.99
    dibromomethane 848.38
    1,1,2,2-tetrachloroethane 1155.51
    2-methyl-cyclohexyl acetate 339.54
    tetrabutyl urea 225.66
    diisobutyl methanol 177.0
    2-phenylethanol 391.69
    styrene 345.85
    dioctyl adipate 271.87
    dimethyl sulfate 516.03
    ethyl butyrate 421.48
    methyl lactate 236.8
    butyl lactate 236.38
    diethyl carbonate 267.75
    propanediol butyl ether 293.28
    triethyl orthoformate 298.81
    p-tert-butyltoluene 216.25
    methyl 4-tert-butylbenzoate 365.23
    morpholine 1176.48
    tert-butylamine 171.31
    n-dodecanol 112.04
    dimethoxymethane 720.37
    ethylene carbonate 563.29
    cyrene 397.06
    2-ethoxyethyl acetate 514.23
    2-ethylhexyl acetate 425.78
    1,2,4-trichlorobenzene 723.78
    4-methylpyridine 1127.16
    dibutyl ether 304.39
    2,6-dimethyl-4-heptanol 177.0
    DEF 625.58
    dimethyl isosorbide 719.38
    tetrachloroethylene 713.68
    eugenol 344.01
    triacetin 453.42
    span 80 329.78
    1,4-butanediol 101.08
    1,1-dichloroethane 873.79
    2-methyl-1-pentanol 159.54
    methyl formate 384.62
    2-methyl-1-butanol 176.39
    n-decane 50.87
    butyronitrile 420.15
    3,7-dimethyl-1-octanol 193.74
    1-chlorooctane 183.91
    1-chlorotetradecane 88.81
    n-nonane 50.54
    undecane 39.3
    tert-butylcyclohexane 71.09
    cyclooctane 78.09
    cyclopentanol 365.17
    tetrahydropyran 1196.8
    tert-amyl methyl ether 312.05
    2,5,8-trioxanonane 653.73
    1-hexene 153.05
    2-isopropoxyethanol 293.15
    2,2,2-trifluoroethanol 136.19
    methyl butyrate 431.28

    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

Botanical

Name CAS Botanical Proportion
Garlic 2 8008-99-9 Allium sativum L., fam. Liliaceae 0.8%
Adenocalymma alliaceum (Brazil) 1a leaf Adenocalymma alliaceum Miers, fam. Bignoniaceae 0.1%
Adenocalymma alliaceum (Brazil) 1b flower Adenocalymma alliaceum Miers, fam. Bignoniaceae 0.5%