S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate

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  • Identifiers

    CAS number
    55764-31-3

    Molecular formula
    C11H10O3S

    SMILES
    CC1=CC(=C(O1)C)SC(=O)C2=CC=CO2

  • Odor profile

    Fragrance
    Meaty 78.82%
    Roasted 76.64%
    Sulfurous 53.98%
    Coffee 45.53%
    Cooked 43.19%
    Savory 42.68%
    Burnt 40.74%
    Beefy 34.96%
    Nutty 26.26%
    Caramellic 24.01%

     

    Flavor
    Roasted 60.73%
    Nutty 46.32%
    Coffee 45.94%
    Meaty 44.45%
    Roast 42.86%
    Sulfury 42.23%
    Burnt 39.51%
    Cooked 37.3%
    Popcorn 31.29%
    Onion 29.58%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.28 (neutral)

    Molecular weight
    222.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    328°C

    Flash point

    • 115.59 ˚C est.

  • Synonyms

    • S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate
    • 55764-31-3
    • S-(2,5-Dimethyl-3-furyl) thio-2-furoate
    • 2-Furancarbothioic acid, S-(2,5-dimethyl-3-furanyl) ester
    • 3-(2-Furoylthio)-2,5-dimethylfuran
    • S-(2,5-dimethylfuran-3-yl) furan-2-carbothioate
    • [(2,5-dimethylfuran-3-yl)sulfanyl](furan-2-yl)methanone
    • ((2,5-dimethylfuran-3-yl)sulfanyl)(furan-2-yl)methanone
    • 3(2-furoylthio)-2,5-dimethylfuran
    • K3UHJ2QZ7F
    • SCHEMBL920782
    • DTXSID60971141
    • CHEBI:166537
    • 2,5-Dimethyl-3-(2-thiofuroyl)furan
    • 3-(2-furoyl thio)-2,5-dimethyl furan
    • NS00122219
    • S-(2,5-dimethyluran-3-yl) uran-2-carbothioate

  • Applications

    S-(2,5-Dimethyl-3-furanyl) 2-furancarbothioate (CAS 55764-31-3) is typically used as an intermediate and odorant precursor in fragrance chemistry; in perfumery and cosmetics it may serve as a fragrance component or as a reactive building block for sulfur-containing aroma compounds. It is also encountered as a reactive intermediate in polymer and coating formulations, where the furanyl and thioate moieties can participate in synthetic routes or crosslinking to tailor material properties. In industrial manufacturing, it may be evaluated as a specialty additive or precursor in niche synthesis steps, and in household products as a scent-related ingredient subject to formulation limits. Use is generally subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 30.6
    methanol 36.77
    isopropanol 23.48
    water 0.17
    ethyl acetate 123.68
    n-propanol 28.98
    acetone 177.66
    n-butanol 31.93
    acetonitrile 97.64
    DMF 519.82
    toluene 83.64
    isobutanol 26.51
    1,4-dioxane 331.67
    methyl acetate 168.74
    THF 455.93
    2-butanone 153.19
    n-pentanol 26.53
    sec-butanol 28.48
    n-hexane 2.15
    ethylene glycol 19.91
    NMP 613.12
    cyclohexane 7.3
    DMSO 426.25
    n-butyl acetate 77.74
    n-octanol 16.85
    chloroform 276.79
    n-propyl acetate 76.98
    acetic acid 76.96
    dichloromethane 313.13
    cyclohexanone 233.0
    propylene glycol 19.08
    isopropyl acetate 77.2
    DMAc 636.74
    2-ethoxyethanol 111.79
    isopentanol 38.43
    n-heptane 2.97
    ethyl formate 77.93
    1,2-dichloroethane 193.47
    n-hexanol 29.43
    2-methoxyethanol 192.27
    isobutyl acetate 53.68
    tetrachloromethane 20.8
    n-pentyl acetate 43.94
    transcutol 401.83
    n-heptanol 15.98
    ethylbenzene 43.55
    MIBK 74.85
    2-propoxyethanol 112.53
    tert-butanol 49.99
    MTBE 82.67
    2-butoxyethanol 53.16
    propionic acid 51.45
    o-xylene 57.08
    formic acid 35.45
    diethyl ether 77.38
    m-xylene 53.86
    p-xylene 54.93
    chlorobenzene 136.88
    dimethyl carbonate 129.45
    n-octane 1.34
    formamide 105.25
    cyclopentanone 314.42
    2-pentanone 108.58
    anisole 161.68
    cyclopentyl methyl ether 159.8
    gamma-butyrolactone 363.74
    1-methoxy-2-propanol 125.42
    pyridine 238.13
    3-pentanone 115.7
    furfural 374.2
    n-dodecane 2.11
    diethylene glycol 117.87
    diisopropyl ether 27.83
    tert-amyl alcohol 49.78
    acetylacetone 210.19
    n-hexadecane 2.63
    acetophenone 147.03
    methyl propionate 137.73
    isopentyl acetate 79.35
    trichloroethylene 441.7
    n-nonanol 18.53
    cyclohexanol 58.8
    benzyl alcohol 93.6
    2-ethylhexanol 28.96
    isooctanol 16.91
    dipropyl ether 42.19
    1,2-dichlorobenzene 133.21
    ethyl lactate 53.19
    propylene carbonate 176.46
    n-methylformamide 133.98
    2-pentanol 24.23
    n-pentane 2.12
    1-propoxy-2-propanol 75.05
    1-methoxy-2-propyl acetate 129.83
    2-(2-methoxypropoxy) propanol 111.5
    mesitylene 31.12
    ε-caprolactone 195.98
    p-cymene 29.28
    epichlorohydrin 433.08
    1,1,1-trichloroethane 139.89
    2-aminoethanol 30.44
    morpholine-4-carbaldehyde 558.26
    sulfolane 444.49
    2,2,4-trimethylpentane 3.94
    2-methyltetrahydrofuran 239.89
    n-hexyl acetate 61.05
    isooctane 2.41
    2-(2-butoxyethoxy)ethanol 113.39
    sec-butyl acetate 61.53
    tert-butyl acetate 99.25
    decalin 8.13
    glycerin 61.01
    diglyme 252.89
    acrylic acid 66.22
    isopropyl myristate 34.2
    n-butyric acid 65.26
    acetyl acetate 109.7
    di(2-ethylhexyl) phthalate 42.24
    ethyl propionate 86.11
    nitromethane 301.63
    1,2-diethoxyethane 114.47
    benzonitrile 120.08
    trioctyl phosphate 23.12
    1-bromopropane 66.22
    gamma-valerolactone 463.15
    n-decanol 15.46
    triethyl phosphate 56.17
    4-methyl-2-pentanol 21.08
    propionitrile 69.24
    vinylene carbonate 180.91
    1,1,2-trichlorotrifluoroethane 245.21
    DMS 128.61
    cumene 29.03
    2-octanol 12.51
    2-hexanone 77.26
    octyl acetate 39.33
    limonene 42.77
    1,2-dimethoxyethane 266.06
    ethyl orthosilicate 52.1
    tributyl phosphate 35.47
    diacetone alcohol 110.77
    N,N-dimethylaniline 105.85
    acrylonitrile 114.24
    aniline 108.05
    1,3-propanediol 51.68
    bromobenzene 143.1
    dibromomethane 153.55
    1,1,2,2-tetrachloroethane 284.99
    2-methyl-cyclohexyl acetate 74.72
    tetrabutyl urea 55.8
    diisobutyl methanol 21.18
    2-phenylethanol 74.65
    styrene 64.84
    dioctyl adipate 60.83
    dimethyl sulfate 258.35
    ethyl butyrate 70.5
    methyl lactate 83.88
    butyl lactate 40.99
    diethyl carbonate 63.68
    propanediol butyl ether 49.7
    triethyl orthoformate 65.05
    p-tert-butyltoluene 29.11
    methyl 4-tert-butylbenzoate 96.7
    morpholine 298.97
    tert-butylamine 28.59
    n-dodecanol 13.29
    dimethoxymethane 279.7
    ethylene carbonate 139.63
    cyrene 152.57
    2-ethoxyethyl acetate 89.75
    2-ethylhexyl acetate 69.1
    1,2,4-trichlorobenzene 175.56
    4-methylpyridine 237.51
    dibutyl ether 36.01
    2,6-dimethyl-4-heptanol 21.18
    DEF 193.75
    dimethyl isosorbide 211.67
    tetrachloroethylene 143.35
    eugenol 92.19
    triacetin 110.24
    span 80 64.54
    1,4-butanediol 22.52
    1,1-dichloroethane 127.97
    2-methyl-1-pentanol 35.77
    methyl formate 134.41
    2-methyl-1-butanol 35.83
    n-decane 2.83
    butyronitrile 60.91
    3,7-dimethyl-1-octanol 25.99
    1-chlorooctane 16.49
    1-chlorotetradecane 10.06
    n-nonane 2.21
    undecane 2.4
    tert-butylcyclohexane 6.47
    cyclooctane 2.66
    cyclopentanol 65.92
    tetrahydropyran 172.18
    tert-amyl methyl ether 77.85
    2,5,8-trioxanonane 205.75
    1-hexene 12.6
    2-isopropoxyethanol 75.98
    2,2,2-trifluoroethanol 53.42
    methyl butyrate 103.25

    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