Methyl 2-thiofuroate

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  • Identifiers

    CAS number
    13679-61-3

    Molecular formula
    C6H6O2S

    SMILES
    CSC(=O)C1=CC=CO1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sulfurous 76.62%
    Coffee 55.6%
    Roasted 53.12%
    Onion 51.35%
    Alliaceous 49.49%
    Cheesy 49.45%
    Garlic 48.51%
    Meaty 47.4%
    Savory 44.18%
    Cabbage 42.84%

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  • Properties

    XLogP3-AA
    1.4

    Molecular weight
    142.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 63.00 °C. @ 2.00 mm Hg

    Flash point est.
    63.14 ˚C

    Solubility expt.

    • Insoluble in water,soluble in organic solvents
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • Methyl 2-thiofuroate
    • 13679-61-3
    • S-Methyl 2-furancarbothioate
    • Methyl thiofuroate
    • S-methyl furan-2-carbothioate
    • S-Methyl thiofuroate
    • 2-Furancarbothioic acid, S-methyl ester
    • Methylthiol furoate
    • 2-Furoic acid, thio-, S-methyl ester
    • Methyl thio-2-furoate
    • S-Methyl thio-2-furoate
    • FEMA No. 3311
    • (furan-2-yl)(methylsulfanyl)methanone
    • 9H9BCF87R7
    • EINECS 237-177-0
    • DTXSID3065582
    • furan-2-yl(methylsulfanyl)methanone
    • METHYL 2-THIOFUROATE [FHFI]
    • 2-Thiofuroic Acid S-Methyl Ester
    • fema 3311
    • UNII-9H9BCF87R7
    • MFCD00040266
    • 2-Furancarbothioic Acid S-Methyl Ester
    • S-Methyl 2-Thiofuroate
    • S-methyl uran-2-carbothioate
    • SCHEMBL3322705
    • DTXCID7034383
    • CHEBI:173597
    • Methyl 2-thiofuroate, >=98%, FG
    • AKOS015950856
    • SB61058
    • AS-64047
    • CS-0150113
    • M1820
    • NS00021625
    • D91534
    • Q27272563
    • InChI=1/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H
    • 237-177-0

  • Applications

    Methyl 2-thiofuroate (CAS 13679-61-3) is a sulfur-containing aromatic ester widely employed as a flavoring agent that recreates burnt-sugar/caramel notes in foods, beverages and tobacco, as an intermediate for synthesizing antimicrobial drugs, functional materials and cosmetic fragrances, and as a versatile furan scaffold in agrochemical research, heterogeneous catalysis and sensor development owing to its metal-chelating sulfur atom, chemical transformability and distinctive aroma profile.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 905.3
    methanol 1504.8
    isopropanol 562.53
    water 65.36
    ethyl acetate 998.63
    n-propanol 618.26
    acetone 2066.02
    n-butanol 494.46
    acetonitrile 1716.65
    DMF 2944.6
    toluene 482.43
    isobutanol 433.59
    1,4-dioxane 1923.45
    methyl acetate 1259.49
    THF 1811.56
    2-butanone 1114.66
    n-pentanol 440.72
    sec-butanol 462.43
    n-hexane 91.6
    ethylene glycol 645.29
    NMP 2261.5
    cyclohexane 148.34
    DMSO 2855.33
    n-butyl acetate 566.09
    n-octanol 389.88
    chloroform 2679.55
    n-propyl acetate 865.09
    acetic acid 1440.08
    dichloromethane 3027.07
    cyclohexanone 1600.54
    propylene glycol 382.22
    isopropyl acetate 543.68
    DMAc 1632.67
    2-ethoxyethanol 1183.41
    isopentanol 401.87
    n-heptane 84.59
    ethyl formate 896.48
    1,2-dichloroethane 1982.69
    n-hexanol 343.09
    2-methoxyethanol 1575.02
    isobutyl acetate 470.45
    tetrachloromethane 501.63
    n-pentyl acetate 542.54
    transcutol 2323.01
    n-heptanol 272.09
    ethylbenzene 328.84
    MIBK 521.12
    2-propoxyethanol 844.19
    tert-butanol 522.32
    MTBE 538.28
    2-butoxyethanol 608.27
    propionic acid 899.93
    o-xylene 344.55
    formic acid 966.21
    diethyl ether 733.39
    m-xylene 362.95
    p-xylene 444.24
    chlorobenzene 980.14
    dimethyl carbonate 640.95
    n-octane 58.21
    formamide 1619.73
    cyclopentanone 1892.71
    2-pentanone 924.04
    anisole 781.6
    cyclopentyl methyl ether 867.18
    gamma-butyrolactone 2247.42
    1-methoxy-2-propanol 1033.69
    pyridine 1645.34
    3-pentanone 785.13
    furfural 2162.48
    n-dodecane 56.17
    diethylene glycol 1001.12
    diisopropyl ether 257.91
    tert-amyl alcohol 453.79
    acetylacetone 1258.88
    n-hexadecane 64.93
    acetophenone 814.17
    methyl propionate 909.53
    isopentyl acetate 458.4
    trichloroethylene 3751.49
    n-nonanol 308.7
    cyclohexanol 523.97
    benzyl alcohol 641.72
    2-ethylhexanol 258.25
    isooctanol 245.52
    dipropyl ether 370.73
    1,2-dichlorobenzene 949.75
    ethyl lactate 436.39
    propylene carbonate 1035.31
    n-methylformamide 1823.65
    2-pentanol 363.45
    n-pentane 96.13
    1-propoxy-2-propanol 536.14
    1-methoxy-2-propyl acetate 545.5
    2-(2-methoxypropoxy) propanol 498.97
    mesitylene 269.95
    ε-caprolactone 1253.42
    p-cymene 190.55
    epichlorohydrin 2312.69
    1,1,1-trichloroethane 1345.64
    2-aminoethanol 672.36
    morpholine-4-carbaldehyde 2302.32
    sulfolane 2676.55
    2,2,4-trimethylpentane 67.57
    2-methyltetrahydrofuran 1151.88
    n-hexyl acetate 728.07
    isooctane 57.55
    2-(2-butoxyethoxy)ethanol 758.38
    sec-butyl acetate 478.48
    tert-butyl acetate 557.98
    decalin 101.15
    glycerin 721.84
    diglyme 1607.52
    acrylic acid 1089.68
    isopropyl myristate 274.24
    n-butyric acid 777.91
    acetyl acetate 713.58
    di(2-ethylhexyl) phthalate 230.0
    ethyl propionate 644.74
    nitromethane 3483.29
    1,2-diethoxyethane 753.0
    benzonitrile 991.62
    trioctyl phosphate 198.14
    1-bromopropane 764.34
    gamma-valerolactone 2219.86
    n-decanol 232.85
    triethyl phosphate 251.64
    4-methyl-2-pentanol 234.39
    propionitrile 899.59
    vinylene carbonate 1128.12
    1,1,2-trichlorotrifluoroethane 1568.6
    DMS 725.26
    cumene 231.28
    2-octanol 265.08
    2-hexanone 757.4
    octyl acetate 347.02
    limonene 266.55
    1,2-dimethoxyethane 1655.29
    ethyl orthosilicate 236.07
    tributyl phosphate 237.07
    diacetone alcohol 622.43
    N,N-dimethylaniline 528.63
    acrylonitrile 1486.71
    aniline 611.55
    1,3-propanediol 804.0
    bromobenzene 1060.36
    dibromomethane 1739.38
    1,1,2,2-tetrachloroethane 2327.49
    2-methyl-cyclohexyl acetate 367.31
    tetrabutyl urea 331.22
    diisobutyl methanol 194.28
    2-phenylethanol 455.25
    styrene 469.95
    dioctyl adipate 374.05
    dimethyl sulfate 1123.83
    ethyl butyrate 454.54
    methyl lactate 572.64
    butyl lactate 389.61
    diethyl carbonate 345.85
    propanediol butyl ether 688.62
    triethyl orthoformate 312.94
    p-tert-butyltoluene 183.33
    methyl 4-tert-butylbenzoate 565.4
    morpholine 1679.76
    tert-butylamine 346.59
    n-dodecanol 186.44
    dimethoxymethane 1445.54
    ethylene carbonate 892.44
    cyrene 616.54
    2-ethoxyethyl acetate 718.01
    2-ethylhexyl acetate 383.58
    1,2,4-trichlorobenzene 1070.93
    4-methylpyridine 1371.11
    dibutyl ether 416.37
    2,6-dimethyl-4-heptanol 194.28
    DEF 1206.65
    dimethyl isosorbide 833.57
    tetrachloroethylene 1808.09
    eugenol 598.94
    triacetin 723.95
    span 80 424.0
    1,4-butanediol 468.73
    1,1-dichloroethane 1504.61
    2-methyl-1-pentanol 380.71
    methyl formate 1647.86
    2-methyl-1-butanol 390.39
    n-decane 87.93
    butyronitrile 808.49
    3,7-dimethyl-1-octanol 299.87
    1-chlorooctane 313.29
    1-chlorotetradecane 134.64
    n-nonane 90.0
    undecane 67.88
    tert-butylcyclohexane 92.77
    cyclooctane 70.28
    cyclopentanol 642.99
    tetrahydropyran 1109.68
    tert-amyl methyl ether 436.35
    2,5,8-trioxanonane 952.08
    1-hexene 287.13
    2-isopropoxyethanol 747.09
    2,2,2-trifluoroethanol 687.71
    methyl butyrate 897.95

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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