Methyl 1,2-dithiolane-4-carboxylate

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  • Identifiers

    CAS number
    7389-17-5

    Molecular formula
    C5H8O2S2

    SMILES
    COC(=O)C1CSSC1

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 52.14%
    Fruity 47.67%
    Roasted 38.62%
    Onion 35.7%
    Sweet 34.95%
    Meaty 34.64%
    Tropical 31.96%
    Nutty 31.72%
    Alliaceous 31.57%
    Cooked 31.42%

     

    Flavor
    Fruity 60.74%
    Roasted 27.71%
    Cooked 25.55%
    Mushroom 25.17%
    Berry 25.11%
    Floral 22.42%
    Pineapple 22.38%
    Others 22.31%
    Meaty 21.95%
    Fatty 21.93%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    5.27 (weak acid)

    Molecular weight
    164.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    264°C

    Flash point

    • 121.32 ˚C est.

  • Synonyms

    • methyl 1,2-dithiolane-4-carboxylate
    • 7389-17-5
    • SCHEMBL22596701
    • 1,2-Dithiolan-4-carbonsauremethylester
    • 7389-17-5

  • Applications

    Methyl 1,2-dithiolane-4-carboxylate (CAS 7389-17-5) is commonly used as an intermediate in organic synthesis, notably as a sulfur-containing building block and as a protecting group for carbonyls in dithioacetal-type routes to more complex molecules. It may serve as a starting material for the preparation of sulfur-containing pharmaceuticals and agrochemicals, and as a precursor for polymers and coatings that incorporate sulfur functionalities. It is also evaluated for specialty syntheses as a masked carbonyl equivalent or scaffold for library development, with use constrained by formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 160.03
    methanol 234.19
    isopropanol 107.56
    water 8.02
    ethyl acetate 270.39
    n-propanol 105.72
    acetone 464.48
    n-butanol 101.41
    acetonitrile 405.44
    DMF 695.29
    toluene 209.33
    isobutanol 84.71
    1,4-dioxane 526.74
    methyl acetate 385.63
    THF 508.84
    2-butanone 318.15
    n-pentanol 107.25
    sec-butanol 101.22
    n-hexane 6.55
    ethylene glycol 89.59
    NMP 630.45
    cyclohexane 17.86
    DMSO 623.35
    n-butyl acetate 186.88
    n-octanol 94.44
    chloroform 1278.21
    n-propyl acetate 244.42
    acetic acid 516.88
    dichloromethane 1022.19
    cyclohexanone 461.79
    propylene glycol 76.53
    isopropyl acetate 198.26
    DMAc 554.55
    2-ethoxyethanol 372.6
    isopentanol 110.84
    n-heptane 10.06
    ethyl formate 271.92
    1,2-dichloroethane 462.68
    n-hexanol 91.9
    2-methoxyethanol 416.91
    isobutyl acetate 167.87
    tetrachloromethane 169.38
    n-pentyl acetate 170.55
    transcutol 1033.53
    n-heptanol 85.9
    ethylbenzene 100.47
    MIBK 183.84
    2-propoxyethanol 272.0
    tert-butanol 153.05
    MTBE 161.49
    2-butoxyethanol 239.99
    propionic acid 215.97
    o-xylene 148.57
    formic acid 343.31
    diethyl ether 134.26
    m-xylene 149.81
    p-xylene 148.93
    chlorobenzene 350.5
    dimethyl carbonate 185.68
    n-octane 6.68
    formamide 564.87
    cyclopentanone 607.41
    2-pentanone 233.47
    anisole 339.67
    cyclopentyl methyl ether 231.24
    gamma-butyrolactone 712.45
    1-methoxy-2-propanol 286.43
    pyridine 581.02
    3-pentanone 177.4
    furfural 1012.85
    n-dodecane 8.39
    diethylene glycol 277.18
    diisopropyl ether 62.49
    tert-amyl alcohol 141.16
    acetylacetone 470.96
    n-hexadecane 9.96
    acetophenone 373.95
    methyl propionate 221.26
    isopentyl acetate 179.04
    trichloroethylene 1534.2
    n-nonanol 87.07
    cyclohexanol 143.08
    benzyl alcohol 281.91
    2-ethylhexanol 80.68
    isooctanol 79.41
    dipropyl ether 85.14
    1,2-dichlorobenzene 403.42
    ethyl lactate 153.47
    propylene carbonate 418.17
    n-methylformamide 399.34
    2-pentanol 80.24
    n-pentane 7.93
    1-propoxy-2-propanol 186.1
    1-methoxy-2-propyl acetate 249.16
    2-(2-methoxypropoxy) propanol 241.55
    mesitylene 101.32
    ε-caprolactone 430.1
    p-cymene 78.32
    epichlorohydrin 745.15
    1,1,1-trichloroethane 533.68
    2-aminoethanol 124.32
    morpholine-4-carbaldehyde 874.18
    sulfolane 738.02
    2,2,4-trimethylpentane 11.5
    2-methyltetrahydrofuran 320.68
    n-hexyl acetate 215.89
    isooctane 9.32
    2-(2-butoxyethoxy)ethanol 318.21
    sec-butyl acetate 169.97
    tert-butyl acetate 240.17
    decalin 18.8
    glycerin 166.2
    diglyme 718.13
    acrylic acid 298.36
    isopropyl myristate 94.06
    n-butyric acid 247.5
    acetyl acetate 310.07
    di(2-ethylhexyl) phthalate 106.58
    ethyl propionate 179.3
    nitromethane 1151.53
    1,2-diethoxyethane 272.43
    benzonitrile 454.17
    trioctyl phosphate 68.14
    1-bromopropane 148.9
    gamma-valerolactone 913.02
    n-decanol 63.96
    triethyl phosphate 107.38
    4-methyl-2-pentanol 71.55
    propionitrile 205.72
    vinylene carbonate 502.03
    1,1,2-trichlorotrifluoroethane 695.22
    DMS 236.22
    cumene 83.28
    2-octanol 69.91
    2-hexanone 219.38
    octyl acetate 111.36
    limonene 96.18
    1,2-dimethoxyethane 534.81
    ethyl orthosilicate 103.86
    tributyl phosphate 88.33
    diacetone alcohol 254.63
    N,N-dimethylaniline 236.12
    acrylonitrile 388.02
    aniline 271.62
    1,3-propanediol 168.19
    bromobenzene 360.74
    dibromomethane 502.85
    1,1,2,2-tetrachloroethane 906.14
    2-methyl-cyclohexyl acetate 164.73
    tetrabutyl urea 115.61
    diisobutyl methanol 66.1
    2-phenylethanol 211.64
    styrene 149.53
    dioctyl adipate 146.92
    dimethyl sulfate 317.12
    ethyl butyrate 165.66
    methyl lactate 167.53
    butyl lactate 154.41
    diethyl carbonate 135.84
    propanediol butyl ether 240.33
    triethyl orthoformate 135.07
    p-tert-butyltoluene 74.54
    methyl 4-tert-butylbenzoate 263.39
    morpholine 471.25
    tert-butylamine 91.77
    n-dodecanol 49.09
    dimethoxymethane 346.74
    ethylene carbonate 358.76
    cyrene 316.54
    2-ethoxyethyl acetate 303.3
    2-ethylhexyl acetate 146.06
    1,2,4-trichlorobenzene 473.3
    4-methylpyridine 563.13
    dibutyl ether 107.13
    2,6-dimethyl-4-heptanol 66.1
    DEF 317.13
    dimethyl isosorbide 376.6
    tetrachloroethylene 628.49
    eugenol 271.92
    triacetin 333.33
    span 80 196.14
    1,4-butanediol 112.26
    1,1-dichloroethane 464.62
    2-methyl-1-pentanol 115.68
    methyl formate 389.07
    2-methyl-1-butanol 94.04
    n-decane 13.38
    butyronitrile 208.58
    3,7-dimethyl-1-octanol 99.42
    1-chlorooctane 65.34
    1-chlorotetradecane 28.11
    n-nonane 11.6
    undecane 10.2
    tert-butylcyclohexane 17.9
    cyclooctane 8.76
    cyclopentanol 153.74
    tetrahydropyran 256.99
    tert-amyl methyl ether 140.21
    2,5,8-trioxanonane 438.63
    1-hexene 35.76
    2-isopropoxyethanol 274.18
    2,2,2-trifluoroethanol 321.5
    methyl butyrate 245.89

    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