1,2-Dithiolan-4-one, 3,5-dimethyl-

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  • Identifiers

    CAS number
    122152-29-8

    Molecular formula
    C5H8OS2

    SMILES
    CC1C(=O)C(SS1)C

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 69.33%
    Meaty 65.16%
    Roasted 58.5%
    Onion 47.64%
    Savory 40.08%
    Cooked 39.5%
    Alliaceous 35.82%
    Garlic 33.01%
    Burnt 31.99%
    Beefy 31.23%

     

    Flavor
    Meaty 40.81%
    Onion 39.89%
    Roasted 38.56%
    Sulfurous 37.46%
    Fruity 35.44%
    Sulfur 31.82%
    Cabbage 31.73%
    Cooked 30.84%
    Nutty 29.91%
    Sulfury 26.51%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    5.42 (weak acid)

    Molecular weight
    148.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    223°C

    Flash point

    • 89.84 ˚C est.

  • Synonyms

    • 1,2-Dithiolan-4-one, 3,5-dimethyl-
    • DTXSID90335752
    • RefChem:196723
    • DTXCID40286841
    • 122152-29-8
    • 3,5-dimethyl-1,2-dithiolan-4-one
    • UNII-X2582LTR1K
    • 3,5-Dimethyl-1,2-dithiolane-4-one
    • X2582LTR1K
    • 1,2-Dithiolan-4-one, 3,5-dimethyl, #2 (E or Z)
    • DYTKSLFUSUKZJN-UHFFFAOYSA-N
    • 3,5-dimethyl,1,2-dithiolan-4-one
    • NS00121204
    • 1,2-Dithiolan-4-one, 3,5-dimethyl, #1 (E or Z)
    • 122152-29-8

  • Applications

    Compound 1,2-Dithiolan-4-one, 3,5-dimethyl- (CAS 122152-29-8) is a sulfur-containing cyclic dithioacetal that is commonly treated as an organic synthesis intermediate and building block for sulfur-containing heterocycles. In industry, it is used as a precursor for the preparation of sulfur-rich heterocycles and as a scaffold for functional materials and specialty polymers. It can also serve as a carbonyl protecting group in synthetic sequences, functioning as a dithioketal to safeguard ketones or aldehydes during multi-step routes. Additional potential applications include participation in pharmaceutical and agrochemical synthesis for constructing sulfur-containing rings and derivatives with suitable physico-chemical properties, with use and handling depending on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 157.82
    methanol 240.15
    isopropanol 110.71
    water 14.04
    ethyl acetate 341.68
    n-propanol 115.97
    acetone 515.93
    n-butanol 111.62
    acetonitrile 435.88
    DMF 840.98
    toluene 232.36
    isobutanol 87.23
    1,4-dioxane 659.16
    methyl acetate 429.02
    THF 658.05
    2-butanone 351.18
    n-pentanol 88.36
    sec-butanol 93.66
    n-hexane 15.44
    ethylene glycol 74.74
    NMP 876.91
    cyclohexane 31.84
    DMSO 572.38
    n-butyl acetate 232.58
    n-octanol 84.64
    chloroform 1339.36
    n-propyl acetate 235.19
    acetic acid 413.91
    dichloromethane 1062.72
    cyclohexanone 598.02
    propylene glycol 62.5
    isopropyl acetate 254.11
    DMAc 628.47
    2-ethoxyethanol 272.8
    isopentanol 103.46
    n-heptane 19.58
    ethyl formate 314.63
    1,2-dichloroethane 513.65
    n-hexanol 96.75
    2-methoxyethanol 390.95
    isobutyl acetate 147.48
    tetrachloromethane 317.89
    n-pentyl acetate 216.24
    transcutol 854.84
    n-heptanol 84.45
    ethylbenzene 131.8
    MIBK 197.33
    2-propoxyethanol 263.98
    tert-butanol 145.39
    MTBE 162.19
    2-butoxyethanol 220.14
    propionic acid 228.46
    o-xylene 191.87
    formic acid 277.99
    diethyl ether 186.93
    m-xylene 183.21
    p-xylene 202.38
    chlorobenzene 496.27
    dimethyl carbonate 228.57
    n-octane 12.07
    formamide 508.19
    cyclopentanone 771.37
    2-pentanone 273.41
    anisole 424.13
    cyclopentyl methyl ether 292.41
    gamma-butyrolactone 998.13
    1-methoxy-2-propanol 272.5
    pyridine 656.54
    3-pentanone 233.35
    furfural 1259.93
    n-dodecane 10.65
    diethylene glycol 236.36
    diisopropyl ether 87.44
    tert-amyl alcohol 124.23
    acetylacetone 589.26
    n-hexadecane 12.71
    acetophenone 431.89
    methyl propionate 276.45
    isopentyl acetate 204.3
    trichloroethylene 1497.19
    n-nonanol 83.54
    cyclohexanol 142.87
    benzyl alcohol 261.27
    2-ethylhexanol 79.52
    isooctanol 77.93
    dipropyl ether 116.15
    1,2-dichlorobenzene 609.35
    ethyl lactate 132.65
    propylene carbonate 551.68
    n-methylformamide 445.92
    2-pentanol 82.13
    n-pentane 17.12
    1-propoxy-2-propanol 181.51
    1-methoxy-2-propyl acetate 320.12
    2-(2-methoxypropoxy) propanol 241.86
    mesitylene 139.68
    ε-caprolactone 513.56
    p-cymene 99.73
    epichlorohydrin 910.18
    1,1,1-trichloroethane 734.56
    2-aminoethanol 114.87
    morpholine-4-carbaldehyde 1015.71
    sulfolane 957.83
    2,2,4-trimethylpentane 15.99
    2-methyltetrahydrofuran 411.82
    n-hexyl acetate 259.08
    isooctane 14.22
    2-(2-butoxyethoxy)ethanol 306.24
    sec-butyl acetate 166.79
    tert-butyl acetate 301.29
    decalin 30.05
    glycerin 133.02
    diglyme 755.88
    acrylic acid 277.11
    isopropyl myristate 112.18
    n-butyric acid 291.87
    acetyl acetate 415.72
    di(2-ethylhexyl) phthalate 116.86
    ethyl propionate 205.3
    nitromethane 1222.3
    1,2-diethoxyethane 309.81
    benzonitrile 491.21
    trioctyl phosphate 74.72
    1-bromopropane 187.19
    gamma-valerolactone 1139.55
    n-decanol 59.62
    triethyl phosphate 141.34
    4-methyl-2-pentanol 66.45
    propionitrile 239.7
    vinylene carbonate 636.38
    1,1,2-trichlorotrifluoroethane 672.41
    DMS 330.98
    cumene 101.18
    2-octanol 66.03
    2-hexanone 203.58
    octyl acetate 132.63
    limonene 115.31
    1,2-dimethoxyethane 508.16
    ethyl orthosilicate 131.83
    tributyl phosphate 100.85
    diacetone alcohol 253.64
    N,N-dimethylaniline 262.11
    acrylonitrile 427.58
    aniline 293.71
    1,3-propanediol 162.88
    bromobenzene 529.76
    dibromomethane 567.01
    1,1,2,2-tetrachloroethane 916.3
    2-methyl-cyclohexyl acetate 187.21
    tetrabutyl urea 131.5
    diisobutyl methanol 67.46
    2-phenylethanol 226.19
    styrene 196.05
    dioctyl adipate 173.42
    dimethyl sulfate 434.12
    ethyl butyrate 206.21
    methyl lactate 179.59
    butyl lactate 160.55
    diethyl carbonate 168.93
    propanediol butyl ether 188.34
    triethyl orthoformate 169.81
    p-tert-butyltoluene 103.81
    methyl 4-tert-butylbenzoate 318.47
    morpholine 503.19
    tert-butylamine 92.17
    n-dodecanol 45.76
    dimethoxymethane 441.61
    ethylene carbonate 460.21
    cyrene 315.87
    2-ethoxyethyl acetate 371.49
    2-ethylhexyl acetate 171.93
    1,2,4-trichlorobenzene 647.76
    4-methylpyridine 632.7
    dibutyl ether 120.13
    2,6-dimethyl-4-heptanol 67.46
    DEF 341.7
    dimethyl isosorbide 504.16
    tetrachloroethylene 700.77
    eugenol 312.82
    triacetin 371.88
    span 80 198.46
    1,4-butanediol 80.41
    1,1-dichloroethane 510.47
    2-methyl-1-pentanol 87.78
    methyl formate 452.89
    2-methyl-1-butanol 91.03
    n-decane 18.18
    butyronitrile 221.24
    3,7-dimethyl-1-octanol 89.65
    1-chlorooctane 76.82
    1-chlorotetradecane 33.24
    n-nonane 16.41
    undecane 13.22
    tert-butylcyclohexane 28.12
    cyclooctane 16.53
    cyclopentanol 176.64
    tetrahydropyran 319.21
    tert-amyl methyl ether 144.31
    2,5,8-trioxanonane 490.9
    1-hexene 50.93
    2-isopropoxyethanol 200.84
    2,2,2-trifluoroethanol 342.87
    methyl butyrate 269.11

    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